ABT-888(Veliparib).cdx
csChFnd80/08021710302D

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

>  <Formula> (1)
C13H16N4O

>  <MolWeight> (1)
244.29234

>  <Item Name> (1)
ABT-888 (Veliparib)

>  <Catalog Number> (1)
S1004

>  <Synonyms> (1)
N/A

>  <Target> (1)
PARP

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/ABT-888.html

>  <CAS Number> (1)
912444-00-9

>  <ALogP> (1)
0.986

>  <HBA_Count> (1)
2

>  <HBD_Count> (1)
3

>  <Num_RotatableBonds> (1)
2

>  <Name> (1)
ABT-888(Veliparib).cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (2)
C22H18N4OS

>  <MolWeight> (2)
386.46952

>  <Item Name> (2)
Axitinib

>  <Catalog Number> (2)
S1005

>  <Synonyms> (2)
AG 013736

>  <Target> (2)
VEGFR, PDGFR, c-Kit

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/Axitinib.html

>  <CAS Number> (2)
319460-85-0

>  <ALogP> (2)
4.492

>  <HBA_Count> (2)
3

>  <HBD_Count> (2)
2

>  <Num_RotatableBonds> (2)
5

>  <Name> (2)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (3)
C27H32ClN5O5

>  <MolWeight> (3)
542.02648

>  <Item Name> (3)
Saracatinib (AZD0530)

>  <Catalog Number> (3)
S1006

>  <Synonyms> (3)
N/A

>  <Target> (3)
Src, Bcr-Abl

>  <Form> (3)
Free Base

>  <URL> (3)
http://www.selleckchem.com/products/AZD0530.html

>  <CAS Number> (3)
379231-04-6

>  <ALogP> (3)
3.814

>  <HBA_Count> (3)
7

>  <HBD_Count> (3)
1

>  <Num_RotatableBonds> (3)
8

>  <Name> (3)
untitled.cdx

$$$$
azd6244.cdx
csChFnd80/08021710302D

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

>  <Formula> (4)
C17H15BrClFN4O3

>  <MolWeight> (4)
457.6814032

>  <Item Name> (4)
AZD6244 (Selumetinib)

>  <Catalog Number> (4)
S1008

>  <Synonyms> (4)
ARRY-142886

>  <Target> (4)
MEK

>  <Form> (4)
Free Base

>  <URL> (4)
http://www.selleckchem.com/products/AZD6244.html

>  <CAS Number> (4)
606143-52-6

>  <ALogP> (4)
3.234

>  <HBA_Count> (4)
3

>  <HBD_Count> (4)
3

>  <Num_RotatableBonds> (4)
6

>  <Name> (4)
azd6244.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (5)
C31H33N5O4

>  <MolWeight> (5)
539.62482

>  <Item Name> (5)
Nintedanib (BIBF 1120)

>  <Catalog Number> (5)
S1010

>  <Synonyms> (5)
N/A

>  <Target> (5)
VEGFR, PDGFR, FGFR

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/BIBF1120.html

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

>  <ALogP> (5)
2.965

>  <HBA_Count> (5)
4

>  <HBD_Count> (5)
2

>  <Num_RotatableBonds> (5)
8

>  <Name> (5)
untitled.cdx

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/08021710302D

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

>  <Formula> (6)
C26H29Cl2N5O3

>  <MolWeight> (6)
530.44616

>  <Item Name> (6)
Bosutinib (SKI-606)

>  <Catalog Number> (6)
S1014

>  <Synonyms> (6)
N/A

>  <Target> (6)
Src

>  <Form> (6)
Free Base

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

>  <CAS Number> (6)
380843-75-4

>  <ALogP> (6)
4.883

>  <HBA_Count> (6)
4

>  <HBD_Count> (6)
1

>  <Num_RotatableBonds> (6)
9

>  <Name> (6)
Bosutinib (SKI-606).cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (7)
C25H27FN4O3

>  <MolWeight> (7)
450.5052832

>  <Item Name> (7)
Cediranib (AZD2171)

>  <Catalog Number> (7)
S1017

>  <Synonyms> (7)
Recentin

>  <Target> (7)
VEGFR, Flt

>  <Form> (7)
Free Base

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

>  <CAS Number> (7)
288383-20-0

>  <ALogP> (7)
4.761

>  <HBA_Count> (7)
5

>  <HBD_Count> (7)
1

>  <Num_RotatableBonds> (7)
8

>  <Name> (7)
untitled.cdx

$$$$
CI1040.cdx
csChFnd80/08021710302D

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

>  <Formula> (8)
C17H14ClF2IN2O2

>  <MolWeight> (8)
478.6595364

>  <Item Name> (8)
CI-1040 (PD184352)

>  <Catalog Number> (8)
S1020

>  <Synonyms> (8)
N/A

>  <Target> (8)
MEK

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

>  <CAS Number> (8)
212631-79-3

>  <ALogP> (8)
4.907

>  <HBA_Count> (8)
2

>  <HBD_Count> (8)
2

>  <Num_RotatableBonds> (8)
6

>  <Name> (8)
CI1040.cdx

$$$$
Dasatinib.cdx
csChFnd80/08021710302D

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

>  <Formula> (9)
C22H26ClN7O2S

>  <MolWeight> (9)
488.00554

>  <Item Name> (9)
Dasatinib (BMS-354825)

>  <Catalog Number> (9)
S1021

>  <Synonyms> (9)
Sprycel

>  <Target> (9)
Src, Bcr-Abl, c-Kit

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
302962-49-8

>  <ALogP> (9)
3.439

>  <HBA_Count> (9)
4

>  <HBD_Count> (9)
3

>  <Num_RotatableBonds> (9)
7

>  <Name> (9)
Dasatinib.cdx

$$$$

csChFnd80/08021710302D

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

>  <Formula> (10)
C21H21FN6O

>  <MolWeight> (10)
392.4294432

>  <Item Name> (10)
Dovitinib (TKI-258, CHIR-258)

>  <Catalog Number> (10)
S1018

>  <Synonyms> (10)
CHIR-258

>  <Target> (10)
c-Kit, FGFR, Flt, VEGFR, PDGFR

>  <Form> (10)
Citrate

>  <URL> (10)
http://www.selleckchem.com/products/CHIR-258.html

>  <CAS Number> (10)
405169-16-6

>  <ALogP> (10)
1.781

>  <HBA_Count> (10)
2

>  <HBD_Count> (10)
3

>  <Num_RotatableBonds> (10)
2

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (11)
C22H24ClFN4O3

>  <MolWeight> (11)
446.9023632

>  <Item Name> (11)
Gefitinib (ZD1839)

>  <Catalog Number> (11)
S1025

>  <Synonyms> (11)
ZD-1839

>  <Target> (11)
EGFR

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/Gefitinib.html

>  <CAS Number> (11)
184475-35-2

>  <ALogP> (11)
4.203

>  <HBA_Count> (11)
5

>  <HBD_Count> (11)
1

>  <Num_RotatableBonds> (11)
8

>  <Name> (11)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 65 71  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    9.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    9.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   10.4854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340   11.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5139   11.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    7.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7818    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818   10.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9942    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9942    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2066    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2066   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    5.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4149    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4149    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0364    6.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4364    4.3827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  3 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 38 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 37 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  2  0  0  0  0
 59 65  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C47H55ClF3N5O6S3

>  <MolWeight> (12)
974.6127096

>  <Item Name> (12)
ABT-263 (Navitoclax)

>  <Catalog Number> (12)
S1001

>  <Synonyms> (12)
N/A 

>  <Target> (12)
Bcl-2 

>  <Form> (12)
Free Base

>  <URL> (12)
http://www.selleckchem.com/products/ABT-263.html

>  <CAS Number> (12)
923564-51-6

>  <ALogP> (12)
10.495

>  <HBA_Count> (12)
6

>  <HBD_Count> (12)
2

>  <Num_RotatableBonds> (12)
17

$$$$

csChFnd80/08021710302D

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

>  <Formula> (13)
C42H45ClN6O5S2

>  <MolWeight> (13)
813.4269

>  <Item Name> (13)
ABT-737

>  <Catalog Number> (13)
S1002

>  <Synonyms> (13)
N/A

>  <Target> (13)
Bcl-2 

>  <Form> (13)
Free Base

>  <URL> (13)
http://www.selleckchem.com/products/ABT-737.html

>  <CAS Number> (13)
852808-04-9

>  <ALogP> (13)
8.198

>  <HBA_Count> (13)
3

>  <HBD_Count> (13)
2

>  <Num_RotatableBonds> (13)
16

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (14)
C21H18FN5O

>  <MolWeight> (14)
375.3989232

>  <Item Name> (14)
Linifanib (ABT-869)

>  <Catalog Number> (14)
S1003

>  <Synonyms> (14)
AL-39324

>  <Target> (14)
PDGFR, VEGFR

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/ABT-869.html

>  <CAS Number> (14)
796967-16-3

>  <ALogP> (14)
4.169

>  <HBA_Count> (14)
2

>  <HBD_Count> (14)
4

>  <Num_RotatableBonds> (14)
3

$$$$
Imatinib Mesylate.cdx
csChFnd80/08021710302D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.0991    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    7.8142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C30H35N7O4S

>  <MolWeight> (15)
589.7084

>  <Item Name> (15)
Imatinib Mesylate (STI571)

>  <Catalog Number> (15)
S1026

>  <Synonyms> (15)
Glivec, CGP-57148B, STI-571

>  <Target> (15)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (15)
Mesylate

>  <URL> (15)
http://www.selleckchem.com/products/Imatinib-Mesylate.html

>  <CAS Number> (15)
220127-57-1

>  <ALogP> (15)
3.806

>  <HBA_Count> (15)
4

>  <HBD_Count> (15)
2

>  <Num_RotatableBonds> (15)
7

>  <Name> (15)
Imatinib Mesylate.cdx

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/08021710302D

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

>  <Formula> (16)
C43H42ClFN4O10S3

>  <MolWeight> (16)
925.4607832

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

>  <Catalog Number> (16)
S1028

>  <Synonyms> (16)
GW-57201

>  <Target> (16)
EGFR, HER2

>  <Form> (16)
Ditosylat

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

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

>  <ALogP> (16)
9.339

>  <HBA_Count> (16)
6

>  <HBD_Count> (16)
2

>  <Num_RotatableBonds> (16)
13

>  <Name> (16)
Lapatinib Ditosylate.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (17)
C13H13N3O3

>  <MolWeight> (17)
259.26062

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

>  <Catalog Number> (17)
S1029

>  <Synonyms> (17)
CC-5013

>  <Target> (17)
TNF-alpha

>  <Form> (17)
Free Base

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

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

>  <ALogP> (17)
-0.515

>  <HBA_Count> (17)
3

>  <HBD_Count> (17)
2

>  <Num_RotatableBonds> (17)
1

>  <Name> (17)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (18)
C21H23N3O2

>  <MolWeight> (18)
349.42622

>  <Item Name> (18)
Panobinostat (LBH589)

>  <Catalog Number> (18)
S1030

>  <Synonyms> (18)
N/A

>  <Target> (18)
HDAC

>  <Form> (18)
Free Base

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

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

>  <ALogP> (18)
3.194

>  <HBA_Count> (18)
1

>  <HBD_Count> (18)
3

>  <Num_RotatableBonds> (18)
7

>  <Name> (18)
untitled.cdx

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/08021710302D

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

>  <Formula> (19)
C22H29N5O9P2

>  <MolWeight> (19)
569.441282

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

>  <Catalog Number> (19)
S1032

>  <Synonyms> (19)
AMG-706

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

>  <Form> (19)
Diphosphate

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

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

>  <ALogP> (19)
1.783

>  <HBA_Count> (19)
3

>  <HBD_Count> (19)
3

>  <Num_RotatableBonds> (19)
5

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

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
529.5157896

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

>  <Catalog Number> (20)
S1033

>  <Synonyms> (20)
Tasigna

>  <Target> (20)
Bcr-Abl

>  <Form> (20)
Free Base

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

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

>  <ALogP> (20)
5.084

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
7

>  <Name> (20)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (21)
C21H24ClN7O2S

>  <MolWeight> (21)
473.97896

>  <Item Name> (21)
Pazopanib HCl

>  <Catalog Number> (21)
S1035

>  <Synonyms> (21)
GW786034

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

>  <Form> (21)
Hydrochloride

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

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

>  <ALogP> (21)
4.123

>  <HBA_Count> (21)
5

>  <HBD_Count> (21)
2

>  <Num_RotatableBonds> (21)
5

>  <Name> (21)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (22)
C16H14F3IN2O4

>  <MolWeight> (22)
482.1930396

>  <Item Name> (22)
PD0325901

>  <Catalog Number> (22)
S1036

>  <Synonyms> (22)
N/A

>  <Target> (22)
MEK

>  <Form> (22)
Free Base

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

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

>  <ALogP> (22)
2.578

>  <HBA_Count> (22)
2

>  <HBD_Count> (22)
4

>  <Num_RotatableBonds> (22)
7

>  <Name> (22)
untitled.cdx

$$$$
Dimesna.cdx
csChFnd80/08021710302D

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

>  <Formula> (23)
C4H8Na2O6S4

>  <MolWeight> (23)
326.34226

>  <Item Name> (23)
Dimesna

>  <Catalog Number> (23)
S1201

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

>  <Target> (23)
Others

>  <Form> (23)
Disodium salt

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

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

>  <ALogP> (23)
-4.295

>  <HBA_Count> (23)
0

>  <HBD_Count> (23)
0

>  <Num_RotatableBonds> (23)
7

>  <Name> (23)
Dimesna.cdx

$$$$
1.cdx
csChFnd80/08021710302D

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

>  <Formula> (24)
C19H16N4O3

>  <MolWeight> (24)
348.35534

>  <Item Name> (24)
PI-103

>  <Catalog Number> (24)
S1038

>  <Synonyms> (24)
N/A

>  <Target> (24)
DNA-PK, PI3K, mTOR

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (24)
371935-74-9

>  <ALogP> (24)
2.798

>  <HBA_Count> (24)
5

>  <HBD_Count> (24)
1

>  <Num_RotatableBonds> (24)
2

>  <Name> (24)
1.cdx

$$$$
RAPAMYCIN.cdx
csChFnd80/08021710302D

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

>  <Formula> (25)
C51H79NO13

>  <MolWeight> (25)
914.17186

>  <Item Name> (25)
Rapamycin (Sirolimus)

>  <Catalog Number> (25)
S1039

>  <Synonyms> (25)
N/A

>  <Target> (25)
mTOR

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/Rapamycin.html

>  <CAS Number> (25)
53123-88-9

>  <ALogP> (25)
6.295

>  <HBA_Count> (25)
10

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
6

>  <Name> (25)
RAPAMYCIN.cdx

$$$$

csChFnd80/08021710302D

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

>  <Formula> (26)
C28H24ClF3N4O6S

>  <MolWeight> (26)
637.0265696

>  <Item Name> (26)
Sorafenib Tosylate

>  <Catalog Number> (26)
S1040

>  <Synonyms> (26)
Bay 43-9006

>  <Target> (26)
VEGFR, PDGFR, Raf

>  <Form> (26)
Tosylate

>  <URL> (26)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

>  <CAS Number> (26)
475207-59-1

>  <ALogP> (26)
5.824

>  <HBA_Count> (26)
4

>  <HBD_Count> (26)
3

>  <Num_RotatableBonds> (26)
7

$$$$

csChFnd80/08021710302D

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.0124   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291  -10.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -7.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819  -10.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -9.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819   -8.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -9.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839   -6.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -7.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446   -6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5525   -5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553   -5.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4553   -4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893   -4.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8587   -4.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0567   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2913   -5.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6641   -6.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1235   -7.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5883   -5.1778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1397   -3.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9611   -5.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0639   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8853   -4.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974  -11.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2140  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7849  -11.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974  -13.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4265  -11.9733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6389  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8513  -11.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6389   -9.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4265  -13.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (27)
28

>  <Formula> (27)
C26H33FN4O7

>  <MolWeight> (27)
532.5612232

>  <Item Name> (27)
Sunitinib Malate (Sutent)

>  <Catalog Number> (27)
S1042

>  <Synonyms> (27)
SU-11248

>  <Target> (27)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (27)
Malate

>  <URL> (27)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (27)
341031-54-7

>  <ALogP> (27)
-1.049

>  <HBA_Count> (27)
4

>  <HBD_Count> (27)
4

>  <Num_RotatableBonds> (27)
10

$$$$
Trichostatin A.cdx
csChFnd80/08021710302D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (28)
29

>  <Formula> (28)
C17H22N2O3

>  <MolWeight> (28)
302.36818

>  <Item Name> (28)
Trichostatin A (TSA)

>  <Catalog Number> (28)
S1045

>  <Synonyms> (28)
TSA

>  <Target> (28)
HDAC

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
58880-19-6

>  <ALogP> (28)
2.772

>  <HBA_Count> (28)
2

>  <HBD_Count> (28)
1

>  <Num_RotatableBonds> (28)
6

>  <Name> (28)
Trichostatin A.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (29)
30

>  <Formula> (29)
C22H24BrFN4O2

>  <MolWeight> (29)
475.3539632

>  <Item Name> (29)
Vandetanib (ZD6474)

>  <Catalog Number> (29)
S1046

>  <Synonyms> (29)
ZD6474

>  <Target> (29)
VEGFR

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/Vandetanib.html

>  <CAS Number> (29)
443913-73-3

>  <ALogP> (29)
5.087

>  <HBA_Count> (29)
4

>  <HBD_Count> (29)
1

>  <Num_RotatableBonds> (29)
6

>  <Name> (29)
untitled.cdx

$$$$
vorinostat.cdx
csChFnd80/08021710302D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (30)
31

>  <Formula> (30)
C14H20N2O3

>  <MolWeight> (30)
264.3202

>  <Item Name> (30)
Vorinostat (SAHA, MK0683)

>  <Catalog Number> (30)
S1047

>  <Synonyms> (30)
Zolinza, MK-0683

>  <Target> (30)
HDAC

>  <Form> (30)
Free Base

>  <URL> (30)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

>  <CAS Number> (30)
149647-78-9

>  <ALogP> (30)
2.005

>  <HBA_Count> (30)
2

>  <HBD_Count> (30)
2

>  <Num_RotatableBonds> (30)
8

>  <Name> (30)
vorinostat.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (31)
C23H28N8OS

>  <MolWeight> (31)
464.58642

>  <Item Name> (31)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (31)
S1048

>  <Synonyms> (31)
N/A

>  <Target> (31)
Aurora Kinase

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <CAS Number> (31)
639089-54-6

>  <ALogP> (31)
4.445

>  <HBA_Count> (31)
4

>  <HBD_Count> (31)
3

>  <Num_RotatableBonds> (31)
7

>  <Name> (31)
untitled.cdx

$$$$
Y-27632 2HCL.cdx
csChFnd80/08021710302D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (32)
33

>  <Formula> (32)
C14H23Cl2N3O

>  <MolWeight> (32)
320.25792

>  <Item Name> (32)
Y-27632 2HCl

>  <Catalog Number> (32)
S1049

>  <Synonyms> (32)
N/A

>  <Target> (32)
ROCK

>  <Form> (32)
Dihydrochloride

>  <URL> (32)
http://www.selleckchem.com/products/Y-27632.html

>  <CAS Number> (32)
129830-38-2

>  <ALogP> (32)
1.871

>  <HBA_Count> (32)
2

>  <HBD_Count> (32)
2

>  <Num_RotatableBonds> (32)
3

>  <Name> (32)
Y-27632 2HCL.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (33)
34

>  <Formula> (33)
C19H20N4O2S2

>  <MolWeight> (33)
400.5177

>  <Item Name> (33)
Elesclomol (STA-4783)

>  <Catalog Number> (33)
S1052

>  <Synonyms> (33)
STA-4783

>  <Target> (33)
HSP

>  <Form> (33)
Free Base

>  <URL> (33)
http://www.selleckchem.com/products/Elesclomol.html

>  <CAS Number> (33)
488832-69-5

>  <ALogP> (33)
2.885

>  <HBA_Count> (33)
2

>  <HBD_Count> (33)
2

>  <Num_RotatableBonds> (33)
8

>  <Name> (33)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (34)
35

>  <Formula> (34)
C21H20N4O3

>  <MolWeight> (34)
376.4085

>  <Item Name> (34)
Entinostat (MS-275, SNDX-275)

>  <Catalog Number> (34)
S1053

>  <Synonyms> (34)
SNDX-275

>  <Target> (34)
HDAC

>  <Form> (34)
Free Base

>  <URL> (34)
http://www.selleckchem.com/products/MS-275.html

>  <CAS Number> (34)
209783-80-2

>  <ALogP> (34)
2.071

>  <HBA_Count> (34)
4

>  <HBD_Count> (34)
3

>  <Num_RotatableBonds> (34)
7

>  <Name> (34)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (35)
C32H29N5O2

>  <MolWeight> (35)
515.60496

>  <Item Name> (35)
Enzastaurin (LY317615)

>  <Catalog Number> (35)
S1055

>  <Synonyms> (35)
N/A

>  <Target> (35)
PKC

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/Enzastaurin.html

>  <CAS Number> (35)
170364-57-5

>  <ALogP> (35)
4.32

>  <HBA_Count> (35)
3

>  <HBD_Count> (35)
1

>  <Num_RotatableBonds> (35)
5

>  <Name> (35)
untitled.cdx

$$$$
1.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116    4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1520    5.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    6.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    5.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    7.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    4.6284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    6.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (36)
37

>  <Formula> (36)
C21H23N3O4S

>  <MolWeight> (36)
413.49002

>  <Item Name> (36)
Obatoclax mesylate (GX15-070)

>  <Catalog Number> (36)
S1057

>  <Synonyms> (36)
N/A

>  <Target> (36)
Bcl-2

>  <Form> (36)
Mesylate

>  <URL> (36)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

>  <CAS Number> (36)
803712-79-0

>  <ALogP> (36)
3.757

>  <HBA_Count> (36)
2

>  <HBD_Count> (36)
2

>  <Num_RotatableBonds> (36)
3

>  <Name> (36)
1.cdx

$$$$
AZD2281.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.8867    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (37)
38

>  <Formula> (37)
C24H23FN4O3

>  <MolWeight> (37)
434.4628232

>  <Item Name> (37)
Olaparib (AZD2281, Ku-0059436)

>  <Catalog Number> (37)
S1060

>  <Synonyms> (37)
KU-0059436

>  <Target> (37)
PARP

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

>  <CAS Number> (37)
763113-22-0

>  <ALogP> (37)
2.127

>  <HBA_Count> (37)
4

>  <HBD_Count> (37)
1

>  <Num_RotatableBonds> (37)
4

>  <Name> (37)
AZD2281.cdx

$$$$
nutlin-3.cdx
csChFnd80/08021710302D

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

>  <Formula> (38)
C30H30Cl2N4O4

>  <MolWeight> (38)
581.4896

>  <Item Name> (38)
Nutlin-3

>  <Catalog Number> (38)
S1061

>  <Synonyms> (38)
N/A

>  <Target> (38)
Mdm2

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/Nutlin-3.html

>  <CAS Number> (38)
548472-68-0

>  <ALogP> (38)
5.434

>  <HBA_Count> (38)
5

>  <HBD_Count> (38)
1

>  <Num_RotatableBonds> (38)
6

>  <Name> (38)
nutlin-3.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.4614    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    2.2281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    8.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9358    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9358    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7234    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1441    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3523    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5647    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7772    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7772    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5647    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3523    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9854    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (39)
40

>  <Formula> (39)
C28H30N6OS

>  <MolWeight> (39)
498.6424

>  <Item Name> (39)
Masitinib (AB1010)

>  <Catalog Number> (39)
S1064

>  <Synonyms> (39)
N/A

>  <Target> (39)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

>  <CAS Number> (39)
790299-79-5

>  <ALogP> (39)
4.475

>  <HBA_Count> (39)
3

>  <HBD_Count> (39)
2

>  <Num_RotatableBonds> (39)
7

>  <Name> (39)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (40)
C23H27N7O3S2

>  <MolWeight> (40)
513.63558

>  <Item Name> (40)
GDC-0941

>  <Catalog Number> (40)
S1065

>  <Synonyms> (40)
N/A

>  <Target> (40)
PI3K

>  <Form> (40)
Free Base

>  <URL> (40)
http://www.selleckchem.com/products/GDC-0941.html

>  <CAS Number> (40)
957054-30-7

>  <ALogP> (40)
2.153

>  <HBA_Count> (40)
6

>  <HBD_Count> (40)
1

>  <Num_RotatableBonds> (40)
5

>  <Name> (40)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.1611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3896    3.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    1.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 13  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (41)
42

>  <Formula> (41)
C22H16N4O3

>  <MolWeight> (41)
384.38744

>  <Item Name> (41)
SB 431542

>  <Catalog Number> (41)
S1067

>  <Synonyms> (41)
N/A

>  <Target> (41)
TGF-beta/Smad

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/SB-431542.html

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

>  <ALogP> (41)
3.447

>  <HBA_Count> (41)
5

>  <HBD_Count> (41)
2

>  <Num_RotatableBonds> (41)
4

>  <Name> (41)
untitled.cdx

$$$$
NVP-AUY922 .cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121    9.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   10.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    5.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5069    6.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4225    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    4.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (42)
43

>  <Formula> (42)
C26H31N3O5

>  <MolWeight> (42)
465.54144

>  <Item Name> (42)
AUY922 (NVP-AUY922)

>  <Catalog Number> (42)
S1069

>  <Synonyms> (42)
N/A

>  <Target> (42)
HSP

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/NVP-AUY922.html

>  <CAS Number> (42)
747412-49-3

>  <ALogP> (42)
4.069

>  <HBA_Count> (42)
4

>  <HBD_Count> (42)
3

>  <Num_RotatableBonds> (42)
7

>  <Name> (42)
NVP-AUY922 .cdx

$$$$
1.cdx
csChFnd80/08021710302D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    5.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    6.9229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    6.4205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (43)
44

>  <Formula> (43)
C19H21F2N7O2

>  <MolWeight> (43)
417.4125464

>  <Item Name> (43)
ZSTK474

>  <Catalog Number> (43)
S1072

>  <Synonyms> (43)
N/A

>  <Target> (43)
PI3K

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/ZSTK474.html

>  <CAS Number> (43)
475110-96-4

>  <ALogP> (43)
3.366

>  <HBA_Count> (43)
6

>  <HBD_Count> (43)
0

>  <Num_RotatableBonds> (43)
4

>  <Name> (43)
1.cdx

$$$$
1.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    6.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    7.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    7.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    6.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    7.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    8.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    4.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    2.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  9 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (44)
45

>  <Formula> (44)
C19H12Cl2N2O2

>  <MolWeight> (44)
371.21678

>  <Item Name> (44)
SB 216763

>  <Catalog Number> (44)
S1075

>  <Synonyms> (44)
N/A

>  <Target> (44)
GSK-3

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/SB-216763.html

>  <CAS Number> (44)
280744-09-4

>  <ALogP> (44)
4.391

>  <HBA_Count> (44)
2

>  <HBD_Count> (44)
1

>  <Num_RotatableBonds> (44)
2

>  <Name> (44)
1.cdx

$$$$
SB203580.cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.3750    7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    3.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113    4.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8265    3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7835    5.2463    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.6035    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3509    6.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (45)
46

>  <Formula> (45)
C21H16FN3OS

>  <MolWeight> (45)
377.4346432

>  <Item Name> (45)
SB 203580

>  <Catalog Number> (45)
S1076

>  <Synonyms> (45)
N/A

>  <Target> (45)
p38 MAPK

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/SB-203580.html

>  <CAS Number> (45)
152121-47-6

>  <ALogP> (45)
3.883

>  <HBA_Count> (45)
3

>  <HBD_Count> (45)
1

>  <Num_RotatableBonds> (45)
4

>  <Name> (45)
SB203580.cdx

$$$$
1.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (46)
47

>  <Formula> (46)
C20H14FN3O

>  <MolWeight> (46)
331.3430632

>  <Item Name> (46)
SB202190 (FHPI)

>  <Catalog Number> (46)
S1077

>  <Synonyms> (46)
N/A

>  <Target> (46)
p38 MAPK

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/SB-202190.html

>  <CAS Number> (46)
152121-30-7

>  <ALogP> (46)
4.211

>  <HBA_Count> (46)
2

>  <HBD_Count> (46)
2

>  <Num_RotatableBonds> (46)
3

>  <Name> (46)
1.cdx

$$$$

csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2170  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -30.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -27.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -25.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -25.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590  -27.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1186  -28.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880  -29.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803  -29.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539  -28.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -26.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -23.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8501  -23.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024  -23.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647  -22.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124  -21.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7432  -22.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 17 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (47)
48

>  <Formula> (47)
C25H23Cl2N5O

>  <MolWeight> (47)
480.38902

>  <Item Name> (47)
MK-2206 dihydrochloride

>  <Catalog Number> (47)
S1078

>  <Synonyms> (47)
N/A

>  <Target> (47)
Akt

>  <Form> (47)
Dihydrochloride

>  <URL> (47)
http://www.selleckchem.com/products/MK-2206.html

>  <CAS Number> (47)
1032350-13-2

>  <ALogP> (47)
4.183

>  <HBA_Count> (47)
3

>  <HBD_Count> (47)
2

>  <Num_RotatableBonds> (47)
3

$$$$
untitled.cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8099    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7717    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0627    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8503    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3373    2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4831    4.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4660    2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7621    4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9084    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7758    7.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    6.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3505    5.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9216    8.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (48)
49

>  <Formula> (48)
C28H30ClN5O4S

>  <MolWeight> (48)
568.0869

>  <Item Name> (48)
SU11274

>  <Catalog Number> (48)
S1080

>  <Synonyms> (48)
PKI-SU11274

>  <Target> (48)
c-Met

>  <Form> (48)
Free Base

>  <URL> (48)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (48)
658084-23-2

>  <ALogP> (48)
3.477

>  <HBA_Count> (48)
4

>  <HBD_Count> (48)
2

>  <Num_RotatableBonds> (48)
5

>  <Name> (48)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.4051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (49)
50

>  <Formula> (49)
C19H14Cl2N2O3S

>  <MolWeight> (49)
421.29706

>  <Item Name> (49)
Vismodegib (GDC-0449)

>  <Catalog Number> (49)
S1082

>  <Synonyms> (49)
N/A

>  <Target> (49)
Hedgehog, P-gp

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (49)
879085-55-9

>  <ALogP> (49)
4.265

>  <HBA_Count> (49)
4

>  <HBD_Count> (49)
1

>  <Num_RotatableBonds> (49)
4

>  <Name> (49)
untitled.cdx

$$$$
Brivanib.cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.5544    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7585    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7585    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (50)
51

>  <Formula> (50)
C19H19FN4O3

>  <MolWeight> (50)
370.3775632

>  <Item Name> (50)
Brivanib (BMS-540215)

>  <Catalog Number> (50)
S1084

>  <Synonyms> (50)
N/A

>  <Target> (50)
VEGFR, FGFR

>  <Form> (50)
Free Base

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

>  <CAS Number> (50)
649735-46-6

>  <ALogP> (50)
3.481

>  <HBA_Count> (50)
4

>  <HBD_Count> (50)
2

>  <Num_RotatableBonds> (50)
5

>  <Name> (50)
Brivanib.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  2  0  0  0  0
M  END
>  <Mol_ID> (51)
52

>  <Formula> (51)
C15H14N2O4S

>  <MolWeight> (51)
318.34766

>  <Item Name> (51)
Belinostat (PXD101)

>  <Catalog Number> (51)
S1085

>  <Synonyms> (51)
N/A

>  <Target> (51)
HDAC

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/Belinostat.html

>  <CAS Number> (51)
414864-00-9

>  <ALogP> (51)
1.8

>  <HBA_Count> (51)
3

>  <HBD_Count> (51)
2

>  <Num_RotatableBonds> (51)
5

>  <Name> (51)
untitled.cdx

$$$$
BSI-201.cdx
csChFnd80/08021710302D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (52)
53

>  <Formula> (52)
C7H5IN2O3

>  <MolWeight> (52)
292.03067

>  <Item Name> (52)
Iniparib (BSI-201)

>  <Catalog Number> (52)
S1087

>  <Synonyms> (52)
SAR240550

>  <Target> (52)
PARP

>  <Form> (52)
Free Base

>  <URL> (52)
http://www.selleckchem.com/products/BSI-201.html

>  <CAS Number> (52)
160003-66-7

>  <ALogP> (52)
1.304

>  <HBA_Count> (52)
1

>  <HBD_Count> (52)
1

>  <Num_RotatableBonds> (52)
2

>  <Name> (52)
BSI-201.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    6.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    3.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9550    7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    7.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0477    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (53)
54

>  <Formula> (53)
C21H23N3O5

>  <MolWeight> (53)
397.42442

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

>  <Catalog Number> (53)
S1090

>  <Synonyms> (53)
CRA-02478

>  <Target> (53)
HDAC

>  <Form> (53)
Free Base

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

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

>  <ALogP> (53)
2.353

>  <HBA_Count> (53)
4

>  <HBD_Count> (53)
2

>  <Num_RotatableBonds> (53)
8

>  <Name> (53)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (54)
55

>  <Formula> (54)
C21H17NO3S2

>  <MolWeight> (54)
395.49458

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

>  <Catalog Number> (54)
S1092

>  <Synonyms> (54)
N/A

>  <Target> (54)
ATM

>  <Form> (54)
Free Base

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

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

>  <ALogP> (54)
4.393

>  <HBA_Count> (54)
3

>  <HBD_Count> (54)
0

>  <Num_RotatableBonds> (54)
2

>  <Name> (54)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

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

>  <Formula> (55)
C44H47F2N9O5S

>  <MolWeight> (55)
851.9630864

>  <Item Name> (55)
GSK1904529A

>  <Catalog Number> (55)
S1093

>  <Synonyms> (55)
N/A

>  <Target> (55)
IGF-1R

>  <Form> (55)
Free Base

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

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

>  <ALogP> (55)
6.571

>  <HBA_Count> (55)
8

>  <HBD_Count> (55)
2

>  <Num_RotatableBonds> (55)
12

>  <Name> (55)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.4248    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4477    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7869    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1033    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0803    5.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7411    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3789    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138    2.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    2.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    4.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    2.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    5.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    5.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (56)
57

>  <Formula> (56)
C19H16N8O

>  <MolWeight> (56)
372.38334

>  <Item Name> (56)
PF-04217903

>  <Catalog Number> (56)
S1094

>  <Synonyms> (56)
N/A

>  <Target> (56)
c-Met

>  <Form> (56)
Free Base

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

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

>  <ALogP> (56)
1.561

>  <HBA_Count> (56)
6

>  <HBD_Count> (56)
1

>  <Num_RotatableBonds> (56)
5

>  <Name> (56)
untitled.cdx

$$$$
LAQ824.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    7.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7275    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5295    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5927    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
M  END
>  <Mol_ID> (57)
58

>  <Formula> (57)
C22H25N3O3

>  <MolWeight> (57)
379.4522

>  <Item Name> (57)
LAQ824 (Dacinostat)

>  <Catalog Number> (57)
S1095

>  <Synonyms> (57)
N/A

>  <Target> (57)
HDAC

>  <Form> (57)
Free Base

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

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

>  <ALogP> (57)
3.045

>  <HBA_Count> (57)
1

>  <HBD_Count> (57)
3

>  <Num_RotatableBonds> (57)
9

>  <Name> (57)
LAQ824.cdx

$$$$

csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.5109   -8.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1384   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329  -10.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393  -10.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7301  -10.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493  -10.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -8.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -3.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -6.4255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4773   -6.9060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1250   -7.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1150   -5.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8296   -6.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8397   -8.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (58)
59

>  <Formula> (58)
C19H21FN3O5P

>  <MolWeight> (58)
421.3593042

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

>  <Catalog Number> (58)
S1098

>  <Synonyms> (58)
AG-014447

>  <Target> (58)
PARP

>  <Form> (58)
Phosphate

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

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

>  <ALogP> (58)
2.49

>  <HBA_Count> (58)
1

>  <HBD_Count> (58)
3

>  <Num_RotatableBonds> (58)
3

$$$$
1.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    5.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    7.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    3.2661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    2.1888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    7.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    9.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    9.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    8.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   10.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   11.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094   14.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   14.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   13.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   15.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   16.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185   14.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (59)
60

>  <Formula> (59)
C25H15ClF2N4O2

>  <MolWeight> (59)
476.8620064

>  <Item Name> (59)
MLN8054

>  <Catalog Number> (59)
S1100

>  <Synonyms> (59)
N/A

>  <Target> (59)
Aurora Kinase

>  <Form> (59)
Free Base

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

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

>  <ALogP> (59)
6.192

>  <HBA_Count> (59)
4

>  <HBD_Count> (59)
1

>  <Num_RotatableBonds> (59)
4

>  <Name> (59)
1.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 27 28  0  0  0  0  0  0  0  0999 V2000
   12.8537    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8537    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2785    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2785    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7034    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7034    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    8.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3323   11.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4921    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0921    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (60)
61

>  <Formula> (60)
C20H17Cl3N4

>  <MolWeight> (60)
419.73478

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

>  <Catalog Number> (60)
S1101

>  <Synonyms> (60)
ZK222584

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

>  <Form> (60)
Dihydrochloride

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

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

>  <ALogP> (60)
5.469

>  <HBA_Count> (60)
3

>  <HBD_Count> (60)
1

>  <Num_RotatableBonds> (60)
4

>  <Name> (60)
untitled.cdx

$$$$
zm447439.cdx
csChFnd80/08021710302D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    6.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   10.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (61)
62

>  <Formula> (61)
C29H31N5O4

>  <MolWeight> (61)
513.58754

>  <Item Name> (61)
ZM-447439

>  <Catalog Number> (61)
S1103

>  <Synonyms> (61)
N/A

>  <Target> (61)
Aurora Kinase

>  <Form> (61)
Free Base

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

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

>  <ALogP> (61)
4.118

>  <HBA_Count> (61)
6

>  <HBD_Count> (61)
2

>  <Num_RotatableBonds> (61)
10

>  <Name> (61)
zm447439.cdx

$$$$

csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.2206   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -6.9950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -4.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -2.9850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123   -5.4099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -8.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6454   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -9.0902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8579   -2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -6.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7034   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7034   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -6.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497   -9.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2191  -10.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9191   -8.8636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9824   -7.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3066   -8.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 15  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 27 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (62)
63

>  <Formula> (62)
C17H16F3N3O5S

>  <MolWeight> (62)
431.3862496

>  <Item Name> (62)
BTZ043 racemate

>  <Catalog Number> (62)
S1097

>  <Synonyms> (62)
BTZ038, BTZ044

>  <Target> (62)
Others

>  <Form> (62)
Free Base

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

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

>  <ALogP> (62)
3.515

>  <HBA_Count> (62)
4

>  <HBD_Count> (62)
0

>  <Num_RotatableBonds> (62)
3

$$$$
GDC-0879.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.3879    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2552    5.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6668    5.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9763    5.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    3.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    6.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    5.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    4.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 17  1  0  0  0  0
  2  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (63)
64

>  <Formula> (63)
C19H18N4O2

>  <MolWeight> (63)
334.37182

>  <Item Name> (63)
GDC-0879

>  <Catalog Number> (63)
S1104

>  <Synonyms> (63)
N/A

>  <Target> (63)
Raf

>  <Form> (63)
Free Base

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

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

>  <ALogP> (63)
2.387

>  <HBA_Count> (63)
3

>  <HBD_Count> (63)
1

>  <Num_RotatableBonds> (63)
4

>  <Name> (63)
GDC-0879.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (64)
65

>  <Formula> (64)
C19H17NO3

>  <MolWeight> (64)
307.34318

>  <Item Name> (64)
LY294002

>  <Catalog Number> (64)
S1105

>  <Synonyms> (64)
N/A

>  <Target> (64)
PI3K

>  <Form> (64)
Free Base

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

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

>  <ALogP> (64)
3.342

>  <HBA_Count> (64)
3

>  <HBD_Count> (64)
0

>  <Num_RotatableBonds> (64)
2

>  <Name> (64)
untitled.cdx

$$$$
U0126-EtOH.cdx
csChFnd80/08021710302D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    8.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    9.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    8.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    7.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    6.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    7.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    5.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    6.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586    3.2153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    3.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    1.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0088    5.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    6.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    5.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
  4 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (65)
67

>  <Formula> (65)
C20H22N6OS2

>  <MolWeight> (65)
426.55828

>  <Item Name> (65)
U0126-EtOH

>  <Catalog Number> (65)
S1102

>  <Synonyms> (65)
N/A

>  <Target> (65)
MEK

>  <Form> (65)
Ethanolate

>  <URL> (65)
http://www.selleckchem.com/products/U0126.html

>  <CAS Number> (65)
1173097-76-1

>  <ALogP> (65)
2.169

>  <HBA_Count> (65)
0

>  <HBD_Count> (65)
5

>  <Num_RotatableBonds> (65)
5

>  <Name> (65)
U0126-EtOH.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
   15.2285    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2285    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    5.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    8.0839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8121    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    9.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121   10.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039    8.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121    5.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    9.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    9.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881    8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    7.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   10.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   10.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    8.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    7.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988    6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    5.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (66)
68

>  <Formula> (66)
C26H30N6O3

>  <MolWeight> (66)
474.5548

>  <Item Name> (66)
Danusertib (PHA-739358)

>  <Catalog Number> (66)
S1107

>  <Synonyms> (66)
N/A

>  <Target> (66)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (66)
Free Base

>  <URL> (66)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

>  <CAS Number> (66)
827318-97-8

>  <ALogP> (66)
2.337

>  <HBA_Count> (66)
4

>  <HBD_Count> (66)
2

>  <Num_RotatableBonds> (66)
6

>  <Name> (66)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1487    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7343    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5995    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  9 19  1  0  0  0  0
 19  8  2  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 30 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <Mol_ID> (67)
70

>  <Formula> (67)
C28H39N7O3

>  <MolWeight> (67)
521.65436

>  <Item Name> (67)
BI 2536

>  <Catalog Number> (67)
S1109

>  <Synonyms> (67)
N/A

>  <Target> (67)
PLK

>  <Form> (67)
Free Base

>  <URL> (67)
http://www.selleckchem.com/products/BI-2536.html

>  <CAS Number> (67)
755038-02-9

>  <ALogP> (67)
3.548

>  <HBA_Count> (67)
5

>  <HBD_Count> (67)
2

>  <Num_RotatableBonds> (67)
7

>  <Name> (67)
untitled.cdx

$$$$
1.cdx
csChFnd80/08021710302D

 46 51  0  0  0  0  0  0  0  0999 V2000
   22.9647    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9647    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1772    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3896    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3896    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1772    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5978    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7565    9.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3400    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6400   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278    9.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 27  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
M  END
>  <Mol_ID> (68)
72

>  <Formula> (68)
C34H34F2N4O6

>  <MolWeight> (68)
632.6537664

>  <Item Name> (68)
Foretinib (GSK1363089, XL880)

>  <Catalog Number> (68)
S1111

>  <Synonyms> (68)
N/A

>  <Target> (68)
c-Met, VEGFR

>  <Form> (68)
Free Base

>  <URL> (68)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

>  <CAS Number> (68)
849217-64-7

>  <ALogP> (68)
4.437

>  <HBA_Count> (68)
7

>  <HBD_Count> (68)
2

>  <Num_RotatableBonds> (68)
12

>  <Name> (68)
1.cdx

$$$$
SGX-523 .cdx
csChFnd80/08021710302D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.9555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    7.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    5.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (69)
73

>  <Formula> (69)
C18H13N7S

>  <MolWeight> (69)
359.40772

>  <Item Name> (69)
SGX-523

>  <Catalog Number> (69)
S1112

>  <Synonyms> (69)
N/A

>  <Target> (69)
c-Met

>  <Form> (69)
Free Base

>  <URL> (69)
http://www.selleckchem.com/products/SGX-523.html

>  <CAS Number> (69)
1022150-57-7

>  <ALogP> (69)
3.58

>  <HBA_Count> (69)
5

>  <HBD_Count> (69)
0

>  <Num_RotatableBonds> (69)
3

>  <Name> (69)
SGX-523 .cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.3506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.6530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    7.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    5.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (70)
74

>  <Formula> (70)
C19H13F2N7

>  <MolWeight> (70)
377.3502264

>  <Item Name> (70)
JNJ-38877605

>  <Catalog Number> (70)
S1114

>  <Synonyms> (70)
N/A

>  <Target> (70)
c-Met

>  <Form> (70)
Free Base

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

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

>  <ALogP> (70)
3.052

>  <HBA_Count> (70)
5

>  <HBD_Count> (70)
0

>  <Num_RotatableBonds> (70)
3

>  <Name> (70)
untitled.cdx

$$$$
Everolimus.cdx
csChFnd80/08021710302D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.9726   19.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   20.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   17.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   16.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   15.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5243   14.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1093   13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   13.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3124   14.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   15.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   14.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   15.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   11.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   11.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0672   10.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2913   12.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    8.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    6.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    8.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1474   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   10.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    8.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    7.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    6.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    5.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    4.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9974    6.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    3.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5753    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    2.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7858    3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    4.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    2.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8492    1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   10.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228    9.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   10.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3003    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6897    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8565    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1099    1.8469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5010    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    4.1196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1428    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626    6.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4701    6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975   10.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648   12.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012    8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    7.9324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7546    5.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573    5.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    8.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240    7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  5  4  1  6  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 29 36  1  1  0  0  0
 31 37  1  1  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  6  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  2  0  0  0  0
 47 61  1  0  0  0  0
 47 62  1  6  0  0  0
 61 63  2  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  6  0  0  0
 65 66  1  0  0  0  0
 64 67  1  1  0  0  0
 64 63  1  0  0  0  0
 56 54  1  0  0  0  0
 63 68  1  0  0  0  0
M  END
>  <Mol_ID> (71)
75

>  <Formula> (71)
C53H83NO14

>  <MolWeight> (71)
958.22442

>  <Item Name> (71)
Everolimus (RAD001)

>  <Catalog Number> (71)
S1120

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

>  <Target> (71)
mTOR

>  <Form> (71)
Free Base

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

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

>  <ALogP> (71)
6.164

>  <HBA_Count> (71)
11

>  <HBD_Count> (71)
2

>  <Num_RotatableBonds> (71)
9

>  <Name> (71)
Everolimus.cdx

$$$$
TW 37.cdx
csChFnd80/08021710302D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (72)
76

>  <Formula> (72)
C33H35NO6S

>  <MolWeight> (72)
573.6991

>  <Item Name> (72)
TW-37

>  <Catalog Number> (72)
S1121

>  <Synonyms> (72)
N/A

>  <Target> (72)
Bcl-2

>  <Form> (72)
Free Base

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

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

>  <ALogP> (72)
7.56

>  <HBA_Count> (72)
3

>  <HBD_Count> (72)
4

>  <Num_RotatableBonds> (72)
8

>  <Name> (72)
TW 37.cdx

$$$$
726169-73-9.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 19  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (73)
77

>  <Formula> (73)
C23H20N6O

>  <MolWeight> (73)
396.4445

>  <Item Name> (73)
Mocetinostat (MGCD0103)

>  <Catalog Number> (73)
S1122

>  <Synonyms> (73)
N/A

>  <Target> (73)
HDAC

>  <Form> (73)
Free Base

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

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

>  <ALogP> (73)
2.798

>  <HBA_Count> (73)
4

>  <HBD_Count> (73)
3

>  <Num_RotatableBonds> (73)
6

>  <Name> (73)
726169-73-9.cdx

$$$$
SRT1720.cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    6.3557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    9.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    9.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    4.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    1.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 28 29  1  0  0  0  0
 23 28  1  0  0  0  0
 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (74)
78

>  <Formula> (74)
C25H24ClN7OS

>  <MolWeight> (74)
506.02236

>  <Item Name> (74)
SRT1720 HCl

>  <Catalog Number> (74)
S1129

>  <Synonyms> (74)
N/A

>  <Target> (74)
Sirtuin

>  <Form> (74)
Hydrochloride

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

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

>  <ALogP> (74)
3.018

>  <HBA_Count> (74)
4

>  <HBD_Count> (74)
2

>  <Num_RotatableBonds> (74)
5

>  <Name> (74)
SRT1720.cdx

$$$$
s1023.cdx
csChFnd80/08021710302D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (75)
79

>  <Formula> (75)
C22H24ClN3O4

>  <MolWeight> (75)
429.89666

>  <Item Name> (75)
Erlotinib(OSI-744)

>  <Catalog Number> (75)
S1023

>  <Synonyms> (75)
(CP358774, NSC 718781) HCl

>  <Target> (75)
EGFR

>  <Form> (75)
Hydrochloride

>  <URL> (75)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

>  <CAS Number> (75)
183319-69-9

>  <ALogP> (75)
4.691

>  <HBA_Count> (75)
6

>  <HBD_Count> (75)
1

>  <Num_RotatableBonds> (75)
10

>  <Name> (75)
s1023.cdx

$$$$
ino-1001.cdx
csChFnd80/08021710302D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (76)
80

>  <Formula> (76)
C7H8N2O

>  <MolWeight> (76)
136.15122

>  <Item Name> (76)
INO-1001 (3-Aminobenzamide)

>  <Catalog Number> (76)
S1132

>  <Synonyms> (76)
N/A

>  <Target> (76)
PARP

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/INO-1001.html

>  <CAS Number> (76)
3544-24-9

>  <ALogP> (76)
0.085

>  <HBA_Count> (76)
1

>  <HBD_Count> (76)
2

>  <Num_RotatableBonds> (76)
1

>  <Name> (76)
ino-1001.cdx

$$$$
mln8237.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    4.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    6.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    6.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    5.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    6.3824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7367    7.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3318    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    8.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (77)
81

>  <Formula> (77)
C27H20ClFN4O4

>  <MolWeight> (77)
518.9235032

>  <Item Name> (77)
MLN8237 (Alisertib)

>  <Catalog Number> (77)
S1133

>  <Synonyms> (77)
Alisertib

>  <Target> (77)
Aurora Kinase

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/MLN8237.html

>  <CAS Number> (77)
1028486-01-2

>  <ALogP> (77)
5.954

>  <HBA_Count> (77)
6

>  <HBD_Count> (77)
1

>  <Num_RotatableBonds> (77)
6

>  <Name> (77)
mln8237.cdx

$$$$
XL-184 free base.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
>  <Mol_ID> (78)
82

>  <Formula> (78)
C28H24FN3O5

>  <MolWeight> (78)
501.5056632

>  <Item Name> (78)
Cabozantinib (XL184, BMS-907351)

>  <Catalog Number> (78)
S1119

>  <Synonyms> (78)
BMS-907351

>  <Target> (78)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/XL184.html

>  <CAS Number> (78)
849217-68-1

>  <ALogP> (78)
4.342

>  <HBA_Count> (78)
6

>  <HBD_Count> (78)
2

>  <Num_RotatableBonds> (78)
8

>  <Name> (78)
XL-184 free base.cdx

$$$$
AT9283.cdx
csChFnd80/08021710302D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.5255    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1561    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    3.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 23  1  0  0  0  0
 16 19  1  0  0  0  0
  7 10  1  0  0  0  0
  4  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (79)
83

>  <Formula> (79)
C19H23N7O2

>  <MolWeight> (79)
381.43162

>  <Item Name> (79)
AT9283

>  <Catalog Number> (79)
S1134

>  <Synonyms> (79)
N/A

>  <Target> (79)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/AT9283.html

>  <CAS Number> (79)
896466-04-9

>  <ALogP> (79)
1.51

>  <HBA_Count> (79)
4

>  <HBD_Count> (79)
4

>  <Num_RotatableBonds> (79)
5

>  <Name> (79)
AT9283.cdx

$$$$
Malotilate.cdx
csChFnd80/08021710302D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    1.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  2  9  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (80)
84

>  <Formula> (80)
C12H16O4S2

>  <MolWeight> (80)
288.38304

>  <Item Name> (80)
Malotilate

>  <Catalog Number> (80)
S1137

>  <Synonyms> (80)
N/A

>  <Target> (80)
Others

>  <Form> (80)
Free Base

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

>  <CAS Number> (80)
59937-28-9

>  <ALogP> (80)
2.363

>  <HBA_Count> (80)
4

>  <HBD_Count> (80)
0

>  <Num_RotatableBonds> (80)
6

>  <Name> (80)
Malotilate.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 12 15  1  0  0  0  0
  3  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 25  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 29  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (81)
85

>  <Formula> (81)
C19H18F3N3O6

>  <MolWeight> (81)
441.3579296

>  <Item Name> (81)
Andarine (GTX-007)

>  <Catalog Number> (81)
S1140

>  <Synonyms> (81)
GTX-007

>  <Target> (81)
Androgen Receptor

>  <Form> (81)
Free Base

>  <URL> (81)
http://www.selleckchem.com/products/Andarine.html

>  <CAS Number> (81)
401900-40-1

>  <ALogP> (81)
2.314

>  <HBA_Count> (81)
3

>  <HBD_Count> (81)
2

>  <Num_RotatableBonds> (81)
8

>  <Name> (81)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (82)
86

>  <Formula> (82)
C31H43N3O8

>  <MolWeight> (82)
585.68842

>  <Item Name> (82)
17-AAG (Tanespimycin)

>  <Catalog Number> (82)
S1141

>  <Synonyms> (82)
N/A

>  <Target> (82)
HSP

>  <Form> (82)
Free Base

>  <URL> (82)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (82)
75747-14-7

>  <ALogP> (82)
2.524

>  <HBA_Count> (82)
7

>  <HBD_Count> (82)
4

>  <Num_RotatableBonds> (82)
7

>  <Name> (82)
untitled.cdx

$$$$

csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.6809   -3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377   -4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4946   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -6.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7627   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1596   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -6.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0050   -7.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -8.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -9.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5025   -8.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1489   -9.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   -8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874   -7.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -6.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1999   -5.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999  -10.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2999   -9.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999  -11.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -10.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (83)
87

>  <Formula> (83)
C22H24FN5O4

>  <MolWeight> (83)
441.4554632

>  <Item Name> (83)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (83)
S1138

>  <Synonyms> (83)
N/A

>  <Target> (83)
VEGFR, FGFR

>  <Form> (83)
Alaninate

>  <URL> (83)
http://www.selleckchem.com/products/Brivanib-alaninate.html

>  <CAS Number> (83)
649735-63-7

>  <ALogP> (83)
3.383

>  <HBA_Count> (83)
6

>  <HBD_Count> (83)
2

>  <Num_RotatableBonds> (83)
8

$$$$
17-DMAG.cdx
csChFnd80/08021710302D

 45 45  0  0  0  0  0  0  0  0999 V2000
    7.5791   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   11.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5791    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7915    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (84)
88

>  <Formula> (84)
C32H49ClN4O8

>  <MolWeight> (84)
653.20646

>  <Item Name> (84)
17-DMAG HCl (Alvespimycin)

>  <Catalog Number> (84)
S1142

>  <Synonyms> (84)
NSC 707545

>  <Target> (84)
HSP

>  <Form> (84)
Hydrochloride

>  <URL> (84)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (84)
467214-21-7

>  <ALogP> (84)
2.428

>  <HBA_Count> (84)
7

>  <HBD_Count> (84)
4

>  <Num_RotatableBonds> (84)
8

>  <Name> (84)
17-DMAG.cdx

$$$$
AG-490.cdx
csChFnd80/08021710302D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (85)
89

>  <Formula> (85)
C17H14N2O3

>  <MolWeight> (85)
294.30466

>  <Item Name> (85)
AG-490 (Tyrphostin B42)

>  <Catalog Number> (85)
S1143

>  <Synonyms> (85)
N/A

>  <Target> (85)
JAK, EGFR

>  <Form> (85)
Free Base

>  <URL> (85)
http://www.selleckchem.com/products/AG-490.html

>  <CAS Number> (85)
133550-30-8

>  <ALogP> (85)
2.444

>  <HBA_Count> (85)
1

>  <HBD_Count> (85)
3

>  <Num_RotatableBonds> (85)
4

>  <Name> (85)
AG-490.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.3342    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652    0.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061    2.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4994    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0628    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519    3.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (86)
91

>  <Formula> (86)
C17H24N4O2S2

>  <MolWeight> (86)
380.52806

>  <Item Name> (86)
SNS-032 (BMS-387032)

>  <Catalog Number> (86)
S1145

>  <Synonyms> (86)
BMS-387032

>  <Target> (86)
CDK

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/SNS-032.html

>  <CAS Number> (86)
345627-80-7

>  <ALogP> (86)
2.07

>  <HBA_Count> (86)
4

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
6

>  <Name> (86)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.6658    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    9.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    9.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146    4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9346    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3221    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3672    2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1422    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   11.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5728    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7880    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3574    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5345    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7449    1.5711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 21  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (87)
92

>  <Formula> (87)
C26H30FN7O3

>  <MolWeight> (87)
507.5599032

>  <Item Name> (87)
Barasertib (AZD1152-HQPA)

>  <Catalog Number> (87)
S1147

>  <Synonyms> (87)
AZD1152

>  <Target> (87)
Aurora Kinase

>  <Form> (87)
Free Base

>  <URL> (87)
http://www.selleckchem.com/products/AZD1152-HQPA.html

>  <CAS Number> (87)
722544-51-6

>  <ALogP> (87)
3.493

>  <HBA_Count> (87)
5

>  <HBD_Count> (87)
4

>  <Num_RotatableBonds> (87)
13

>  <Name> (87)
untitled.cdx

$$$$
Docetaxel.cdx
csChFnd80/08021710302D

 58 63  0  0  0  0  0  0  0  0999 V2000
   12.9668    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8914    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7431    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8185    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2839    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9006    4.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1326    4.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6947    7.3960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.0940    7.3505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8330    8.5396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1727    9.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7734    9.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0344    8.6305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2831    6.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1728    8.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4734   11.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    9.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8454    9.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500   10.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    9.4149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9543   10.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245    8.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    7.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    7.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5548    7.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    8.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9338    6.2904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5981    6.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6893    6.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6759    5.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2650    4.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993    5.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595    6.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9818    8.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    2.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8112    3.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214    3.3842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6526    1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    2.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    7.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    6.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    5.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    4.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0235    5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3148    3.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 17  1  1  0  0  0
 16 17  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 10  1  0  0  0  0
 11 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30  9  1  6  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  6  0  0  0
 41 43  1  0  0  0  0
 41 44  1  1  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 43  1  0  0  0  0
 11 16  1  1  0  0  0
 26 29  1  0  0  0  0
 29 33  1  1  0  0  0
 45 51  1  0  0  0  0
 45 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  2  0  0  0  0
M  END
>  <Mol_ID> (88)
93

>  <Formula> (88)
C43H53NO14

>  <MolWeight> (88)
807.87922

>  <Item Name> (88)
Docetaxel (Taxotere)

>  <Catalog Number> (88)
S1148

>  <Synonyms> (88)
N/A

>  <Target> (88)
Microtubule Associated

>  <Form> (88)
Free Base

>  <URL> (88)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

>  <CAS Number> (88)
114977-28-5

>  <ALogP> (88)
2.586

>  <HBA_Count> (88)
10

>  <HBD_Count> (88)
4

>  <Num_RotatableBonds> (88)
13

>  <Name> (88)
Docetaxel.cdx

$$$$
Paclitaxel.cdx
csChFnd80/08021710302D

 62 68  0  0  0  0  0  0  0  0999 V2000
    0.4367    9.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    7.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    7.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    9.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   10.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   10.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    8.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    8.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3324    7.6350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8371   10.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074   10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   11.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   12.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402   12.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   11.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979    7.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    6.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    9.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    7.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9274    6.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977    6.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7344    7.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8008    8.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    8.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    9.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0599    7.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7740    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8440    9.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2143   10.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1464   10.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8440   12.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391   12.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1464   13.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6494   11.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1479    8.9616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0704    7.5638    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2422    6.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4916    7.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5691    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3972    9.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4063   10.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3972   10.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1234    6.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8740    5.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2026    5.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4885    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8141    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    3.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    6.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1573    5.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480    3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7097    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8770    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0855    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5488    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2606    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7973    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977    5.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 22 20  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 44  1  1  0  0  0
 43 45  1  1  0  0  0
 41 46  1  1  0  0  0
 40 47  1  0  0  0  0
 47 46  1  0  0  0  0
 40 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 24 52  1  0  0  0  0
 52 39  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 55  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
>  <Mol_ID> (89)
94

>  <Formula> (89)
C47H51NO14

>  <MolWeight> (89)
853.90614

>  <Item Name> (89)
Paclitaxel (Taxol)

>  <Catalog Number> (89)
S1150

>  <Synonyms> (89)
N/A

>  <Target> (89)
Microtubule Associated

>  <Form> (89)
Free Base

>  <URL> (89)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

>  <CAS Number> (89)
33069-62-4

>  <ALogP> (89)
3.055

>  <HBA_Count> (89)
11

>  <HBD_Count> (89)
3

>  <Num_RotatableBonds> (89)
14

>  <Name> (89)
Paclitaxel.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    4.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    1.7823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.6535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747    4.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6548    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7294    2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605    4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740    5.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (90)
95

>  <Formula> (90)
C17H14ClF2N3O3S

>  <MolWeight> (90)
413.8261664

>  <Item Name> (90)
PLX-4720

>  <Catalog Number> (90)
S1152

>  <Synonyms> (90)
N/A

>  <Target> (90)
Raf

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/PLX-4720.html

>  <CAS Number> (90)
918505-84-7

>  <ALogP> (90)
3.435

>  <HBA_Count> (90)
4

>  <HBD_Count> (90)
2

>  <Num_RotatableBonds> (90)
6

>  <Name> (90)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0380    2.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    4.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6079    4.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.8545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2010    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    6.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    9.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272   10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   11.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    9.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (91)
96

>  <Formula> (91)
C19H26N6O

>  <MolWeight> (91)
354.44934

>  <Item Name> (91)
Roscovitine (Seliciclib, CYC202)

>  <Catalog Number> (91)
S1153

>  <Synonyms> (91)
N/A

>  <Target> (91)
CDK

>  <Form> (91)
Free Base

>  <URL> (91)
http://www.selleckchem.com/products/Roscovitine.html

>  <CAS Number> (91)
186692-46-6

>  <ALogP> (91)
3.32

>  <HBA_Count> (91)
3

>  <HBD_Count> (91)
3

>  <Num_RotatableBonds> (91)
8

>  <Name> (91)
untitled.cdx

$$$$
SNS-314 Mesylate.cdx
csChFnd80/08021710302D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    9.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    7.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    6.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (92)
97

>  <Formula> (92)
C19H19ClN6O4S3

>  <MolWeight> (92)
527.03996

>  <Item Name> (92)
SNS-314 Mesylate

>  <Catalog Number> (92)
S1154

>  <Synonyms> (92)
N/A

>  <Target> (92)
Aurora Kinase

>  <Form> (92)
Mesylate

>  <URL> (92)
http://www.selleckchem.com/products/SNS-314.html

>  <CAS Number> (92)
1146618-41-8

>  <ALogP> (92)
3.539

>  <HBA_Count> (92)
4

>  <HBD_Count> (92)
3

>  <Num_RotatableBonds> (92)
6

>  <Name> (92)
SNS-314 Mesylate.cdx

$$$$
S31-201.cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (93)
98

>  <Formula> (93)
C16H15NO7S

>  <MolWeight> (93)
365.3578

>  <Item Name> (93)
NSC 74859 (S3I-201)

>  <Catalog Number> (93)
S1155

>  <Synonyms> (93)
N/A

>  <Target> (93)
STAT

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/S31-201.html

>  <CAS Number> (93)
501919-59-1

>  <ALogP> (93)
1.712

>  <HBA_Count> (93)
3

>  <HBD_Count> (93)
2

>  <Num_RotatableBonds> (93)
6

>  <Name> (93)
S31-201.cdx

$$$$
Capecitabine.cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9161    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6286    3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5687    4.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8663    5.8966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4921    5.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4357    7.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    6.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9610    4.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  6  0  0  0
 11 16  1  1  0  0  0
  8  5  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (94)
99

>  <Formula> (94)
C15H22FN3O6

>  <MolWeight> (94)
359.3500832

>  <Item Name> (94)
Capecitabine (Xeloda)

>  <Catalog Number> (94)
S1156

>  <Synonyms> (94)
Captabin

>  <Target> (94)
DNA/RNA Synthesis

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

>  <CAS Number> (94)
154361-50-9

>  <ALogP> (94)
0.82

>  <HBA_Count> (94)
5

>  <HBD_Count> (94)
3

>  <Num_RotatableBonds> (94)
7

>  <Name> (94)
Capecitabine.cdx

$$$$
abt-751.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (95)
100

>  <Formula> (95)
C18H17N3O4S

>  <MolWeight> (95)
371.41028

>  <Item Name> (95)
ABT-751 (E7010)

>  <Catalog Number> (95)
S1165

>  <Synonyms> (95)
N/A

>  <Target> (95)
Microtubule Associated

>  <Form> (95)
Free Base

>  <URL> (95)
http://www.selleckchem.com/products/ABT-751.html

>  <CAS Number> (95)
141430-65-1

>  <ALogP> (95)
2.997

>  <HBA_Count> (95)
4

>  <HBD_Count> (95)
3

>  <Num_RotatableBonds> (95)
6

>  <Name> (95)
abt-751.cdx

$$$$
TGX-221.cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  6  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (96)
102

>  <Formula> (96)
C21H24N4O2

>  <MolWeight> (96)
364.44086

>  <Item Name> (96)
TGX-221

>  <Catalog Number> (96)
S1169

>  <Synonyms> (96)
N/A

>  <Target> (96)
PI3K

>  <Form> (96)
Free Base

>  <URL> (96)
http://www.selleckchem.com/products/TGX-221.html

>  <CAS Number> (96)
663619-89-4

>  <ALogP> (96)
2.373

>  <HBA_Count> (96)
3

>  <HBD_Count> (96)
1

>  <Num_RotatableBonds> (96)
4

>  <Name> (96)
TGX-221.cdx

$$$$
cyc116.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    4.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    6.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171    7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    5.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  7  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (97)
104

>  <Formula> (97)
C18H20N6OS

>  <MolWeight> (97)
368.456

>  <Item Name> (97)
CYC116

>  <Catalog Number> (97)
S1171

>  <Synonyms> (97)
N/A

>  <Target> (97)
Aurora Kinase, VEGFR

>  <Form> (97)
Free Base

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

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

>  <ALogP> (97)
2.743

>  <HBA_Count> (97)
4

>  <HBD_Count> (97)
2

>  <Num_RotatableBonds> (97)
4

>  <Name> (97)
cyc116.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.3210   10.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    9.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458    9.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458   10.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334   11.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500    7.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    7.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    8.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    8.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    7.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    7.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    5.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (98)
105

>  <Formula> (98)
C21H20N4

>  <MolWeight> (98)
328.4103

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

>  <Catalog Number> (98)
S1172

>  <Synonyms> (98)
N/A

>  <Target> (98)
p53

>  <Form> (98)
Free Base

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

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

>  <ALogP> (98)
4.236

>  <HBA_Count> (98)
1

>  <HBD_Count> (98)
3

>  <Num_RotatableBonds> (98)
6

>  <Name> (98)
untitled.cdx

$$$$

csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.6412   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -5.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -9.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -9.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9075   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9075   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -7.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -6.9950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -5.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5364   -5.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7446   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9529   -5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7446   -3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1611   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -11.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620  -11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (99)
106

>  <Formula> (99)
C25H27ClN6O3

>  <MolWeight> (99)
494.97328

>  <Item Name> (99)
WZ4002

>  <Catalog Number> (99)
S1173

>  <Synonyms> (99)
N/A

>  <Target> (99)
EGFR

>  <Form> (99)
Free Base

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

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

>  <ALogP> (99)
4.807

>  <HBA_Count> (99)
5

>  <HBD_Count> (99)
2

>  <Num_RotatableBonds> (99)
8

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    4.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (100)
107

>  <Formula> (100)
C14H15ClN6O

>  <MolWeight> (100)
318.7615

>  <Item Name> (100)
BIIB021

>  <Catalog Number> (100)
S1175

>  <Synonyms> (100)
CNF2024

>  <Target> (100)
HSP

>  <Form> (100)
Free Base

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

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

>  <ALogP> (100)
2.223

>  <HBA_Count> (100)
5

>  <HBD_Count> (100)
1

>  <Num_RotatableBonds> (100)
3

>  <Name> (100)
BIIB021 (CNF2024).cdx

$$$$
NPI2358.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    3.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2885    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (101)
108

>  <Formula> (101)
C19H20N4O2

>  <MolWeight> (101)
336.3877

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

>  <Catalog Number> (101)
S1176

>  <Synonyms> (101)
N/A

>  <Target> (101)
VDA

>  <Form> (101)
Free Base

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

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

>  <ALogP> (101)
1.921

>  <HBA_Count> (101)
3

>  <HBD_Count> (101)
3

>  <Num_RotatableBonds> (101)
3

>  <Name> (101)
NPI2358.cdx

$$$$

csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7999   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -6.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -6.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -4.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -6.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (102)
109

>  <Formula> (102)
C16H13NO3

>  <MolWeight> (102)
267.27932

>  <Item Name> (102)
PD98059

>  <Catalog Number> (102)
S1177

>  <Synonyms> (102)
N/A

>  <Target> (102)
MEK

>  <Form> (102)
Free Base

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

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

>  <ALogP> (102)
2.373

>  <HBA_Count> (102)
3

>  <HBD_Count> (102)
1

>  <Num_RotatableBonds> (102)
2

$$$$
BAY 73-4506.cdx
csChFnd80/08021710302D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.8541    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    3.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    4.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    4.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2025    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    8.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6025    5.9648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649    8.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557    9.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2730    7.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6557    9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7813    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4651    9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7813   10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8651    9.6587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4860   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   13.2893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8860   12.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1907   13.2839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (103)
110

>  <Formula> (103)
C21H15ClF4N4O3

>  <MolWeight> (103)
482.8154128

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

>  <Catalog Number> (103)
S1178

>  <Synonyms> (103)
BAY 73-4506

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

>  <Form> (103)
Free Base

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

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

>  <ALogP> (103)
4.381

>  <HBA_Count> (103)
4

>  <HBD_Count> (103)
3

>  <Num_RotatableBonds> (103)
6

>  <Name> (103)
BAY 73-4506.cdx

$$$$
XAV-939.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (104)
112

>  <Formula> (104)
C14H11F3N2OS

>  <MolWeight> (104)
312.3101496

>  <Item Name> (104)
XAV-939

>  <Catalog Number> (104)
S1180

>  <Synonyms> (104)
N/A

>  <Target> (104)
Wnt/beta-catenin

>  <Form> (104)
Free Base

>  <URL> (104)
http://www.selleckchem.com/products/XAV-939.html

>  <CAS Number> (104)
284028-89-3

>  <ALogP> (104)
3.676

>  <HBA_Count> (104)
2

>  <HBD_Count> (104)
1

>  <Num_RotatableBonds> (104)
2

>  <Name> (104)
XAV-939.cdx

$$$$
ENMD-2076.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    8.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (105)
113

>  <Formula> (105)
C21H25N7

>  <MolWeight> (105)
375.4701

>  <Item Name> (105)
ENMD-2076

>  <Catalog Number> (105)
S1181

>  <Synonyms> (105)
N/A

>  <Target> (105)
Flt, Aurora Kinase, VEGFR

>  <Form> (105)
Tartaric Acid

>  <URL> (105)
http://www.selleckchem.com/products/ENMD-2076.html

>  <CAS Number> (105)
934353-76-1

>  <ALogP> (105)
4.015

>  <HBA_Count> (105)
3

>  <HBD_Count> (105)
2

>  <Num_RotatableBonds> (105)
5

>  <Name> (105)
ENMD-2076.cdx

$$$$
Ostarine(MK-2866).cdx
csChFnd80/08021710302D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 14  1  0  0  0  0
 18 19  3  0  0  0  0
 11 18  1  0  0  0  0
  5  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 20 21  1  0  0  0  0
 27 28  3  0  0  0  0
 24 27  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (106)
116

>  <Formula> (106)
C19H14F3N3O3

>  <MolWeight> (106)
389.3279696

>  <Item Name> (106)
MK-2866 (GTx-024)

>  <Catalog Number> (106)
S1174

>  <Synonyms> (106)
GTx-024, MK-2866

>  <Target> (106)
Androgen Receptor

>  <Form> (106)
Free Base

>  <URL> (106)
http://www.selleckchem.com/products/Ostarine.html

>  <CAS Number> (106)
841205-47-8

>  <ALogP> (106)
3.057

>  <HBA_Count> (106)
2

>  <HBD_Count> (106)
1

>  <Num_RotatableBonds> (106)
6

>  <Name> (106)
Ostarine(MK-2866).cdx

$$$$
BIBR1532.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (107)
117

>  <Formula> (107)
C21H17NO3

>  <MolWeight> (107)
331.36458

>  <Item Name> (107)
BIBR1532

>  <Catalog Number> (107)
S1186

>  <Synonyms> (107)
N/A

>  <Target> (107)
Telomerase

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/BIBR1532.html

>  <CAS Number> (107)
321674-73-1

>  <ALogP> (107)
4.067

>  <HBA_Count> (107)
2

>  <HBD_Count> (107)
1

>  <Num_RotatableBonds> (107)
4

>  <Name> (107)
BIBR1532.cdx

$$$$
Anastrozole.cdx
csChFnd80/08021710302D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    5.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    7.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    7.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 12 13  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (108)
118

>  <Formula> (108)
C17H19N5

>  <MolWeight> (108)
293.36626

>  <Item Name> (108)
Anastrozole

>  <Catalog Number> (108)
S1188

>  <Synonyms> (108)
Arimidex

>  <Target> (108)
Aromatase

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
120511-73-1

>  <ALogP> (108)
2.965

>  <HBA_Count> (108)
2

>  <HBD_Count> (108)
0

>  <Num_RotatableBonds> (108)
4

>  <Name> (108)
Anastrozole.cdx

$$$$
Aprepitant.cdx
csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.1909    5.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  9 14  1  6  0  0  0
 22 23  1  1  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 30  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  6  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (109)
119

>  <Formula> (109)
C23H21F7N4O3

>  <MolWeight> (109)
534.4266624

>  <Item Name> (109)
Aprepitant (MK-0869)

>  <Catalog Number> (109)
S1189

>  <Synonyms> (109)
MK-0869, MK-869, L-754030, Emend

>  <Target> (109)
Substance P

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
170729-80-3

>  <ALogP> (109)
4.635

>  <HBA_Count> (109)
4

>  <HBD_Count> (109)
2

>  <Num_RotatableBonds> (109)
8

>  <Name> (109)
Aprepitant.cdx

$$$$
bicalutamide.cdx
csChFnd80/08021710302D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.0000    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4876    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   10.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    8.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   14.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 11  1  0  0  0  0
  3  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 24  1  0  0  0  0
 28 29  3  0  0  0  0
 21 28  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (110)
120

>  <Formula> (110)
C18H14F4N2O4S

>  <MolWeight> (110)
430.3733728

>  <Item Name> (110)
Bicalutamide (Casodex)

>  <Catalog Number> (110)
S1190

>  <Synonyms> (110)
N/A

>  <Target> (110)
Androgen Receptor, P450

>  <Form> (110)
Free Base

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

>  <CAS Number> (110)
90357-06-5

>  <ALogP> (110)
2.926

>  <HBA_Count> (110)
3

>  <HBD_Count> (110)
1

>  <Num_RotatableBonds> (110)
6

>  <Name> (110)
bicalutamide.cdx

$$$$
Fulvestrant.cdx
csChFnd80/08021710302D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   17.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061   20.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   19.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   21.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   18.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  2  0  0  0  0
  1 19  1  0  0  0  0
 12 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 30 32  1  0  0  0  0
 29 30  1  0  0  0  0
  7 21  1  6  0  0  0
 17 42  1  6  0  0  0
  8 43  1  1  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (111)
121

>  <Formula> (111)
C32H47F5O3S

>  <MolWeight> (111)
606.770796

>  <Item Name> (111)
Fulvestrant (Faslodex)

>  <Catalog Number> (111)
S1191

>  <Synonyms> (111)
N/A

>  <Target> (111)
Estrogen/progestogen Receptor

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
129453-61-8

>  <ALogP> (111)
8.437

>  <HBA_Count> (111)
1

>  <HBD_Count> (111)
2

>  <Num_RotatableBonds> (111)
15

>  <Name> (111)
Fulvestrant.cdx

$$$$
Raltitrexed.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.9695    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    0.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    3.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    4.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    5.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    7.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    4.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965    5.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    4.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    2.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    7.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 30  2  0  0  0  0
 21 31  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 16 18  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
>  <Mol_ID> (112)
122

>  <Formula> (112)
C21H22N4O6S

>  <MolWeight> (112)
458.48758

>  <Item Name> (112)
Raltitrexed (Tomudex)

>  <Catalog Number> (112)
S1192

>  <Synonyms> (112)
N/A

>  <Target> (112)
DNA/RNA Synthesis

>  <Form> (112)
Free Base

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

>  <CAS Number> (112)
112887-68-0

>  <ALogP> (112)
1.528

>  <HBA_Count> (112)
5

>  <HBD_Count> (112)
2

>  <Num_RotatableBonds> (112)
9

>  <Name> (112)
Raltitrexed.cdx

$$$$
S119401 CUDC-101.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (113)
123

>  <Formula> (113)
C24H26N4O4

>  <MolWeight> (113)
434.48764

>  <Item Name> (113)
CUDC-101

>  <Catalog Number> (113)
S1194

>  <Synonyms> (113)
N/A

>  <Target> (113)
HDAC, EGFR, HER2

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (113)
1012054-59-9

>  <ALogP> (113)
5.376

>  <HBA_Count> (113)
5

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
11

>  <Name> (113)
S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  2  0  0  0  0
  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (114)
124

>  <Formula> (114)
C20H24O2

>  <MolWeight> (114)
296.40336

>  <Item Name> (114)
Exemestane

>  <Catalog Number> (114)
S1196

>  <Synonyms> (114)
Aromasin

>  <Target> (114)
Aromatase

>  <Form> (114)
Free Base

>  <URL> (114)
http://www.selleckchem.com/products/Exemestane.html

>  <CAS Number> (114)
107868-30-4

>  <ALogP> (114)
3.606

>  <HBA_Count> (114)
2

>  <HBD_Count> (114)
0

>  <Num_RotatableBonds> (114)
0

>  <Name> (114)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/08021710302D

 43 49  0  0  0  0  0  0  0  0999 V2000
   19.9252    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    5.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.8607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    7.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 28 37  2  0  0  0  0
 35 38  2  0  0  0  0
 34 39  1  6  0  0  0
 40 41  1  0  0  0  0
 19 40  1  0  0  0  0
 42 43  1  0  0  0  0
 34 42  1  1  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (115)
125

>  <Formula> (115)
C33H38N4O6

>  <MolWeight> (115)
586.67802

>  <Item Name> (115)
Irinotecan

>  <Catalog Number> (115)
S1198

>  <Synonyms> (115)
Camptosar, Campto

>  <Target> (115)
Topoisomerase

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
97682-44-5

>  <ALogP> (115)
3.686

>  <HBA_Count> (115)
6

>  <HBD_Count> (115)
0

>  <Num_RotatableBonds> (115)
5

>  <Name> (115)
Irinotecan.cdx

$$$$
Cladribine.cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (116)
126

>  <Formula> (116)
C10H12ClN5O3

>  <MolWeight> (116)
285.68698

>  <Item Name> (116)
Cladribine

>  <Catalog Number> (116)
S1199

>  <Synonyms> (116)
Leustatin

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Free Base

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

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

>  <ALogP> (116)
-0.259

>  <HBA_Count> (116)
4

>  <HBD_Count> (116)
3

>  <Num_RotatableBonds> (116)
2

>  <Name> (116)
Cladribine.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/08021710302D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (117)
127

>  <Formula> (117)
C8H12N4O4

>  <MolWeight> (117)
228.20528

>  <Item Name> (117)
Decitabine

>  <Catalog Number> (117)
S1200

>  <Synonyms> (117)
Dacogen

>  <Target> (117)
DNA/RNA Synthesis

>  <Form> (117)
Free Base

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

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

>  <ALogP> (117)
-1.093

>  <HBA_Count> (117)
4

>  <HBD_Count> (117)
3

>  <Num_RotatableBonds> (117)
2

>  <Name> (117)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
Dutasteride.cdx
csChFnd80/08021710302D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (118)
128

>  <Formula> (118)
C27H30F6N2O2

>  <MolWeight> (118)
528.5297192

>  <Item Name> (118)
Dutasteride

>  <Catalog Number> (118)
S1202

>  <Synonyms> (118)
Avodart

>  <Target> (118)
5-alpha Reductase

>  <Form> (118)
Free Base

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

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

>  <ALogP> (118)
5.703

>  <HBA_Count> (118)
2

>  <HBD_Count> (118)
2

>  <Num_RotatableBonds> (118)
4

>  <Name> (118)
Dutasteride.cdx

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/08021710302D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (119)
129

>  <Formula> (119)
C16H15BrClN5O4S

>  <MolWeight> (119)
488.7434

>  <Item Name> (119)
PIK-75

>  <Catalog Number> (119)
S1205

>  <Synonyms> (119)
N/A

>  <Target> (119)
PI3K, DNA-PK

>  <Form> (119)
Hydrochloride

>  <URL> (119)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (119)
372196-77-5

>  <ALogP> (119)
3.272

>  <HBA_Count> (119)
4

>  <HBD_Count> (119)
0

>  <Num_RotatableBonds> (119)
5

>  <Name> (119)
PIK-75 Hydrochloride.cdx

$$$$
AV-951.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (120)
130

>  <Formula> (120)
C22H19ClN4O5

>  <MolWeight> (120)
454.86306

>  <Item Name> (120)
Tivozanib (AV-951)

>  <Catalog Number> (120)
S1207

>  <Synonyms> (120)
N/A

>  <Target> (120)
VEGFR, c-Kit, PDGFR

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (120)
475108-18-0

>  <ALogP> (120)
4.039

>  <HBA_Count> (120)
7

>  <HBD_Count> (120)
2

>  <Num_RotatableBonds> (120)
6

>  <Name> (120)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/08021710302D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (121)
131

>  <Formula> (121)
C27H30ClNO11

>  <MolWeight> (121)
579.9802

>  <Item Name> (121)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (121)
S1208

>  <Synonyms> (121)
N/A

>  <Target> (121)
Topoisomerase

>  <Form> (121)
Hydrochloride

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

>  <CAS Number> (121)
25316-40-9

>  <ALogP> (121)
0.338

>  <HBA_Count> (121)
6

>  <HBD_Count> (121)
5

>  <Num_RotatableBonds> (121)
5

>  <Name> (121)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/08021710302D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (122)
132

>  <Formula> (122)
C4H3FN2O2

>  <MolWeight> (122)
130.0772232

>  <Item Name> (122)
Adrucil (Fluorouracil)

>  <Catalog Number> (122)
S1209

>  <Synonyms> (122)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
51-21-8

>  <ALogP> (122)
-1.102

>  <HBA_Count> (122)
2

>  <HBD_Count> (122)
2

>  <Num_RotatableBonds> (122)
0

>  <Name> (122)
Adrucil (Fluorouracil).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/08021710302D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (123)
133

>  <Formula> (123)
C20H22N8O5

>  <MolWeight> (123)
454.43928

>  <Item Name> (123)
Abitrexate (Methotrexate)

>  <Catalog Number> (123)
S1210

>  <Synonyms> (123)
Methotrexate, Rheumatrex, Trexall

>  <Target> (123)
DHFR

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/Abitrexate.html

>  <CAS Number> (123)
59-05-2

>  <ALogP> (123)
0.114

>  <HBA_Count> (123)
7

>  <HBD_Count> (123)
3

>  <Num_RotatableBonds> (123)
9

>  <Name> (123)
Abitrexate (Methotrexate).cdx

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/08021710302D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (124)
134

>  <Formula> (124)
C16H22Cl3N3O2

>  <MolWeight> (124)
394.72378

>  <Item Name> (124)
Bendamustine HCL

>  <Catalog Number> (124)
S1212

>  <Synonyms> (124)
Ribomustin, Treanda, SDX-105

>  <Target> (124)
DNA/RNA Synthesis

>  <Form> (124)
Hydrochloride

>  <URL> (124)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

>  <CAS Number> (124)
3543-75-7

>  <ALogP> (124)
3.988

>  <HBA_Count> (124)
2

>  <HBD_Count> (124)
0

>  <Num_RotatableBonds> (124)
9

>  <Name> (124)
Bendamustine Hydrochloride.cdx

$$$$
Arranon (Nelarabine).cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (125)
135

>  <Formula> (125)
C11H15N5O5

>  <MolWeight> (125)
297.2673

>  <Item Name> (125)
Nelarabine (Arranon)

>  <Catalog Number> (125)
S1213

>  <Synonyms> (125)
Arranon

>  <Target> (125)
DNA/RNA Synthesis

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
121032-29-9

>  <ALogP> (125)
-1.376

>  <HBA_Count> (125)
5

>  <HBD_Count> (125)
4

>  <Num_RotatableBonds> (125)
3

>  <Name> (125)
Arranon (Nelarabine).cdx

$$$$
Bleomycin sulfate.cdx
csChFnd80/08021710302D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7347    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250    2.9586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7543    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    9.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    4.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001    8.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6125    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8249    8.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8249    9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001    9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6125    6.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6125   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374   11.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8249   12.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2498   12.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4622   11.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6125   11.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8249   14.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498   14.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4622   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6747    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6747    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5381    7.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9722    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3771    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8112    7.5937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1493    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7445    5.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3103    3.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4469    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5835    3.7889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    1.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    4.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1913    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4079    1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6204    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8328    1.9538    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   23.0452    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8328    3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    4.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3252    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3252    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5419    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7585    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7585    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1834    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086    2.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    4.0416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4720    5.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0778    4.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5309    3.6948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3781    2.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7723    2.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    6.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    3.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    5.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    8.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    6.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    9.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   10.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    9.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    6.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   11.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1128   12.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3252   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377   12.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7501   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377   14.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   12.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   10.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   12.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   12.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   10.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  7 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 54  1  0  0  0  0
 54 53  1  1  0  0  0
 58 60  1  6  0  0  0
 60 61  1  0  0  0  0
 57 62  1  6  0  0  0
 56 63  1  1  0  0  0
 55 64  1  0  0  0  0
 55 65  1  6  0  0  0
 66 64  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 66  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  6  0  0  0
 68 74  1  6  0  0  0
 73 75  1  0  0  0  0
 69 76  1  1  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
  6 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 82  2  0  0  0  0
 88 89  1  0  0  0  0
 87 90  1  0  0  0  0
 85 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  1  0  0  0
 95 97  1  0  0  0  0
 95 98  2  0  0  0  0
 91 99  1  6  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
100102  2  0  0  0  0
 25 23  1  6  0  0  0
M  END
>  <Mol_ID> (126)
136

>  <Formula> (126)
C55H85N17O25S4

>  <MolWeight> (126)
1512.6223

>  <Item Name> (126)
Bleomycin sulfate

>  <Catalog Number> (126)
S1214

>  <Synonyms> (126)
Blenoxane

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
Sulfate

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

>  <CAS Number> (126)
9041-93-4

>  <ALogP> (126)
-10.534

>  <HBA_Count> (126)
18

>  <HBD_Count> (126)
20

>  <Num_RotatableBonds> (126)
36

>  <Name> (126)
Bleomycin sulfate.cdx

$$$$
Clofarabine.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (127)
137

>  <Formula> (127)
C10H11ClFN5O3

>  <MolWeight> (127)
303.6774432

>  <Item Name> (127)
Clofarabine

>  <Catalog Number> (127)
S1218

>  <Synonyms> (127)
Clolar, Evoltra

>  <Target> (127)
DNA/RNA Synthesis

>  <Form> (127)
Free Base

>  <URL> (127)
http://www.selleckchem.com/products/Clofarabine.html

>  <CAS Number> (127)
123318-82-1

>  <ALogP> (127)
-0.085

>  <HBA_Count> (127)
4

>  <HBD_Count> (127)
3

>  <Num_RotatableBonds> (127)
2

>  <Name> (127)
Clofarabine.cdx

$$$$
OSI-930.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    8.4422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    7.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    5.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    7.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2912    5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6953    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (128)
138

>  <Formula> (128)
C22H16F3N3O2S

>  <MolWeight> (128)
443.4415496

>  <Item Name> (128)
OSI-930

>  <Catalog Number> (128)
S1220

>  <Synonyms> (128)
N/A

>  <Target> (128)
c-Kit, VEGFR

>  <Form> (128)
Free Base

>  <URL> (128)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (128)
728033-96-3

>  <ALogP> (128)
6.266

>  <HBA_Count> (128)
3

>  <HBD_Count> (128)
2

>  <Num_RotatableBonds> (128)
7

>  <Name> (128)
OSI-930.cdx

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/08021710302D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (129)
140

>  <Formula> (129)
C27H30ClNO11

>  <MolWeight> (129)
579.9802

>  <Item Name> (129)
Epirubicin Hydrochloride

>  <Catalog Number> (129)
S1223

>  <Synonyms> (129)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (129)
Topoisomerase

>  <Form> (129)
Hydrochloride

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

>  <CAS Number> (129)
56390-09-1

>  <ALogP> (129)
0.338

>  <HBA_Count> (129)
6

>  <HBD_Count> (129)
5

>  <Num_RotatableBonds> (129)
5

>  <Name> (129)
Ellence (Epirubicin Hydrochloride).cdx

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/08021710302D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (130)
141

>  <Formula> (130)
C8H14N2O4Pt

>  <MolWeight> (130)
397.28576

>  <Item Name> (130)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (130)
S1224

>  <Synonyms> (130)
Eloxatin

>  <Target> (130)
DNA/RNA Synthesis

>  <Form> (130)
Free Base

>  <URL> (130)
http://www.selleckchem.com/products/Eloxatin.html

>  <CAS Number> (130)
61825-94-3

>  <ALogP> (130)
-3.423

>  <HBA_Count> (130)
0

>  <HBD_Count> (130)
2

>  <Num_RotatableBonds> (130)
1

>  <Name> (130)
Eloxatin (Oxaliplatin).cdx

$$$$
Etoposide.cdx
csChFnd80/08021710302D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4103    3.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  1  0  0  0
  6 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (131)
142

>  <Formula> (131)
C29H32O13

>  <MolWeight> (131)
588.55658

>  <Item Name> (131)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (131)
S1225

>  <Synonyms> (131)
Vepesid

>  <Target> (131)
Topoisomerase

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
33419-42-0

>  <ALogP> (131)
0.935

>  <HBA_Count> (131)
10

>  <HBD_Count> (131)
3

>  <Num_RotatableBonds> (131)
5

>  <Name> (131)
Etoposide.cdx

$$$$
KU-0063794.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (132)
143

>  <Formula> (132)
C25H31N5O4

>  <MolWeight> (132)
465.54474

>  <Item Name> (132)
Ku-0063794

>  <Catalog Number> (132)
S1226

>  <Synonyms> (132)
N/A

>  <Target> (132)
mTOR

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (132)
938440-64-3

>  <ALogP> (132)
3.274

>  <HBA_Count> (132)
6

>  <HBD_Count> (132)
1

>  <Num_RotatableBonds> (132)
5

>  <Name> (132)
KU-0063794.cdx

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    6.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535    4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636    5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    8.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    8.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011    4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9876    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352    3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (133)
144

>  <Formula> (133)
C28H28ClNO4S

>  <MolWeight> (133)
510.04422

>  <Item Name> (133)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (133)
S1227

>  <Synonyms> (133)
Raloxifene Hydrochloride, keoxifene

>  <Target> (133)
Estrogen/progestogen Receptor

>  <Form> (133)
Hydrochloride

>  <URL> (133)
http://www.selleckchem.com/products/Evista.html

>  <CAS Number> (133)
82640-04-8

>  <ALogP> (133)
6.843

>  <HBA_Count> (133)
2

>  <HBD_Count> (133)
2

>  <Num_RotatableBonds> (133)
7

>  <Name> (133)
Evista (Raloxifene Hydrochloride).cdx

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (134)
145

>  <Formula> (134)
C10H13FN5O7P

>  <MolWeight> (134)
365.2116842

>  <Item Name> (134)
Fludarabine Phosphate (Fludara)

>  <Catalog Number> (134)
S1229

>  <Synonyms> (134)
N/A

>  <Target> (134)
DNA/RNA Synthesis

>  <Form> (134)
Phosphate

>  <URL> (134)
http://www.selleckchem.com/products/Fludara.html

>  <CAS Number> (134)
75607-67-9

>  <ALogP> (134)
-1.384

>  <HBA_Count> (134)
5

>  <HBD_Count> (134)
3

>  <Num_RotatableBonds> (134)
4

>  <Name> (134)
Fludara (Fludarabine Phosphate).cdx

$$$$
Topotecan.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (135)
146

>  <Formula> (135)
C23H24ClN3O5

>  <MolWeight> (135)
457.90676

>  <Item Name> (135)
Topotecan HCl

>  <Catalog Number> (135)
S1231

>  <Synonyms> (135)
Hycamtin, NSC 609699

>  <Target> (135)
Topoisomerase

>  <Form> (135)
Hydrochloride

>  <URL> (135)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

>  <CAS Number> (135)
119413-54-6

>  <ALogP> (135)
1.959

>  <HBA_Count> (135)
4

>  <HBD_Count> (135)
1

>  <Num_RotatableBonds> (135)
3

>  <Name> (135)
Topotecan.cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (136)
147

>  <Formula> (136)
C19H26O3

>  <MolWeight> (136)
302.40794

>  <Item Name> (136)
2-Methoxyestradiol

>  <Catalog Number> (136)
S1233

>  <Synonyms> (136)
2-ME2

>  <Target> (136)
HIF

>  <Form> (136)
Free Base

>  <URL> (136)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (136)
362-07-2

>  <ALogP> (136)
3.821

>  <HBA_Count> (136)
1

>  <HBD_Count> (136)
2

>  <Num_RotatableBonds> (136)
1

>  <Name> (136)
2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    9.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (137)
148

>  <Formula> (137)
C17H11N5

>  <MolWeight> (137)
285.30274

>  <Item Name> (137)
Letrozole

>  <Catalog Number> (137)
S1235

>  <Synonyms> (137)
Femara, Piroxicam

>  <Target> (137)
Aromatase

>  <Form> (137)
Free Base

>  <URL> (137)
http://www.selleckchem.com/products/Letrozole.html

>  <CAS Number> (137)
112809-51-5

>  <ALogP> (137)
2.749

>  <HBA_Count> (137)
2

>  <HBD_Count> (137)
0

>  <Num_RotatableBonds> (137)
3

>  <Name> (137)
Letrozole.cdx

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/08021710302D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (138)
149

>  <Formula> (138)
C6H6N6O2

>  <MolWeight> (138)
194.15084

>  <Item Name> (138)
Temozolomide

>  <Catalog Number> (138)
S1237

>  <Synonyms> (138)
Methazolastone, Temodar, Temodal

>  <Target> (138)
DNA/RNA Synthesis

>  <Form> (138)
Free Base

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

>  <CAS Number> (138)
85622-93-1

>  <ALogP> (138)
0.052

>  <HBA_Count> (138)
5

>  <HBD_Count> (138)
1

>  <Num_RotatableBonds> (138)
1

>  <Name> (138)
Methazolastone (Temozolomide).cdx

$$$$
MP-470.cdx
csChFnd80/08021710302D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.4326   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    8.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    9.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    7.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    6.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    2.4928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2614    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5676    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7655    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (139)
151

>  <Formula> (139)
C23H21N5O3S

>  <MolWeight> (139)
447.50954

>  <Item Name> (139)
Amuvatinib (MP-470)

>  <Catalog Number> (139)
S1244

>  <Synonyms> (139)
N/A

>  <Target> (139)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (139)
Free Base

>  <URL> (139)
http://www.selleckchem.com/products/MP-470.html

>  <CAS Number> (139)
850879-09-3

>  <ALogP> (139)
4.867

>  <HBA_Count> (139)
5

>  <HBD_Count> (139)
1

>  <Num_RotatableBonds> (139)
5

>  <Name> (139)
MP-470.cdx

$$$$
leflunomide.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.4234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    6.5161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (140)
152

>  <Formula> (140)
C12H9F3N2O2

>  <MolWeight> (140)
270.2072696

>  <Item Name> (140)
Leflunomide

>  <Catalog Number> (140)
S1247

>  <Synonyms> (140)
Arava

>  <Target> (140)
Dehydrogenase

>  <Form> (140)
Free Base

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

>  <CAS Number> (140)
75706-12-6

>  <ALogP> (140)
2.156

>  <HBA_Count> (140)
3

>  <HBD_Count> (140)
1

>  <Num_RotatableBonds> (140)
3

>  <Name> (140)
leflunomide.cdx

$$$$
JNJ-7706621.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    4.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.3832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (141)
153

>  <Formula> (141)
C15H12F2N6O3S

>  <MolWeight> (141)
394.3559864

>  <Item Name> (141)
JNJ-7706621

>  <Catalog Number> (141)
S1249

>  <Synonyms> (141)
N/A

>  <Target> (141)
CDK, Aurora Kinase

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/JNJ-7706621.html

>  <CAS Number> (141)
443797-96-4

>  <ALogP> (141)
2.226

>  <HBA_Count> (141)
5

>  <HBD_Count> (141)
3

>  <Num_RotatableBonds> (141)
4

>  <Name> (141)
JNJ-7706621.cdx

$$$$
MDV3100.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    2.2562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3915    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787    3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7179    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9590    6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4304    7.8286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3414    6.3497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8128    7.6408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3985    3.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  7  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (142)
154

>  <Formula> (142)
C21H16F4N4O2S

>  <MolWeight> (142)
464.4359528

>  <Item Name> (142)
MDV3100 (Enzalutamide)

>  <Catalog Number> (142)
S1250

>  <Synonyms> (142)
N/A

>  <Target> (142)
Androgen Receptor, P450

>  <Form> (142)
Free Base

>  <URL> (142)
http://www.selleckchem.com/products/MDV3100.html

>  <CAS Number> (142)
915087-33-1

>  <ALogP> (142)
4.954

>  <HBA_Count> (142)
2

>  <HBD_Count> (142)
1

>  <Num_RotatableBonds> (142)
4

>  <Name> (142)
MDV3100.cdx

$$$$
Ramelteon.cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (143)
159

>  <Formula> (143)
C16H21NO2

>  <MolWeight> (143)
259.34344

>  <Item Name> (143)
Ramelteon (TAK-375)

>  <Catalog Number> (143)
S1259

>  <Synonyms> (143)
Rozerem, TAK-375

>  <Target> (143)
MT Receptor

>  <Form> (143)
Free Base

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

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

>  <ALogP> (143)
2.826

>  <HBA_Count> (143)
2

>  <HBD_Count> (143)
1

>  <Num_RotatableBonds> (143)
4

>  <Name> (143)
Ramelteon.cdx

$$$$
Celecoxib.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    6.8818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    6.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.2745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    6.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    8.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    5.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  2  0  0  0  0
M  END
>  <Mol_ID> (144)
162

>  <Formula> (144)
C17H14F3N3O2S

>  <MolWeight> (144)
381.3721696

>  <Item Name> (144)
Celecoxib

>  <Catalog Number> (144)
S1261

>  <Synonyms> (144)
Celebrex, Celebra

>  <Target> (144)
COX

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/Celecoxib.html

>  <CAS Number> (144)
169590-42-5

>  <ALogP> (144)
4.428

>  <HBA_Count> (144)
3

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
4

>  <Name> (144)
Celecoxib.cdx

$$$$
BMS-708163.cdx
csChFnd80/08021710302D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.0247    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0247    6.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.6834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (145)
163

>  <Formula> (145)
C20H17ClF4N4O4S

>  <MolWeight> (145)
520.8849928

>  <Item Name> (145)
BMS-708163 (Avagacestat)

>  <Catalog Number> (145)
S1262

>  <Synonyms> (145)
N/A

>  <Target> (145)
Gamma-secretase

>  <Form> (145)
Free Base

>  <URL> (145)
http://www.selleckchem.com/products/BMS-708163.html

>  <CAS Number> (145)
1146699-66-2

>  <ALogP> (145)
3.364

>  <HBA_Count> (145)
6

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
10

>  <Name> (145)
BMS-708163.cdx

$$$$
PD173074.cdx
csChFnd80/08021710302D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   12.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (146)
164

>  <Formula> (146)
C28H41N7O3

>  <MolWeight> (146)
523.67024

>  <Item Name> (146)
PD173074

>  <Catalog Number> (146)
S1264

>  <Synonyms> (146)
N/A

>  <Target> (146)
FGFR, VEGFR

>  <Form> (146)
Free Base

>  <URL> (146)
http://www.selleckchem.com/products/PD-173074.html

>  <CAS Number> (146)
219580-11-7

>  <ALogP> (146)
4.313

>  <HBA_Count> (146)
6

>  <HBD_Count> (146)
3

>  <Num_RotatableBonds> (146)
13

>  <Name> (146)
PD173074.cdx

$$$$
WYE-354.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   12.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   13.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    6.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6535    5.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5187    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4555    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2480    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (147)
165

>  <Formula> (147)
C24H29N7O5

>  <MolWeight> (147)
495.53096

>  <Item Name> (147)
WYE-354

>  <Catalog Number> (147)
S1266

>  <Synonyms> (147)
N/A

>  <Target> (147)
mTOR

>  <Form> (147)
Free Base

>  <URL> (147)
http://www.selleckchem.com/products/WYE-354.html

>  <CAS Number> (147)
1062169-56-5

>  <ALogP> (147)
1.886

>  <HBA_Count> (147)
8

>  <HBD_Count> (147)
1

>  <Num_RotatableBonds> (147)
6

>  <Name> (147)
WYE-354.cdx

$$$$
PLX-4032.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1955    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332    2.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    1.7823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    2.3634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4332    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (148)
166

>  <Formula> (148)
C23H18ClF2N3O3S

>  <MolWeight> (148)
489.9221264

>  <Item Name> (148)
Vemurafenib (PLX4032, RG7204)

>  <Catalog Number> (148)
S1267

>  <Synonyms> (148)
RG7204

>  <Target> (148)
Raf

>  <Form> (148)
Free Base

>  <URL> (148)
http://www.selleckchem.com/products/PLX-4032.html

>  <CAS Number> (148)
918504-65-1

>  <ALogP> (148)
4.953

>  <HBA_Count> (148)
4

>  <HBD_Count> (148)
2

>  <Num_RotatableBonds> (148)
7

>  <Name> (148)
PLX-4032.cdx

$$$$
Altretamine.cdx
csChFnd80/08021710302D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (149)
168

>  <Formula> (149)
C9H18N6

>  <MolWeight> (149)
210.27942

>  <Item Name> (149)
Altretamine (Hexalen)

>  <Catalog Number> (149)
S1278

>  <Synonyms> (149)
Hexalen

>  <Target> (149)
DNA alkylator

>  <Form> (149)
Free Base

>  <URL> (149)
http://www.selleckchem.com/products/Altretamine.html

>  <CAS Number> (149)
645-05-6

>  <ALogP> (149)
1.995

>  <HBA_Count> (149)
3

>  <HBD_Count> (149)
0

>  <Num_RotatableBonds> (149)
3

>  <Name> (149)
Altretamine.cdx

$$$$
Amisulpride.cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2982    2.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    7.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290    4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    2.4165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (150)
169

>  <Formula> (150)
C17H27N3O4S

>  <MolWeight> (150)
369.47898

>  <Item Name> (150)
Amisulpride

>  <Catalog Number> (150)
S1280

>  <Synonyms> (150)
Solian

>  <Target> (150)
Dopamine Receptor

>  <Form> (150)
Free Base

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

>  <CAS Number> (150)
71675-85-9

>  <ALogP> (150)
1.127

>  <HBA_Count> (150)
4

>  <HBD_Count> (150)
2

>  <Num_RotatableBonds> (150)
7

>  <Name> (150)
Amisulpride.cdx

$$$$
Carmofur.cdx
csChFnd80/08021710302D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (151)
175

>  <Formula> (151)
C11H16FN3O3

>  <MolWeight> (151)
257.2614432

>  <Item Name> (151)
Carmofur

>  <Catalog Number> (151)
S1289

>  <Synonyms> (151)
HCFU

>  <Target> (151)
Antimetabolites

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
61422-45-5

>  <ALogP> (151)
1.125

>  <HBA_Count> (151)
3

>  <HBD_Count> (151)
2

>  <Num_RotatableBonds> (151)
5

>  <Name> (151)
Carmofur.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (152)
183

>  <Formula> (152)
C10H8Cl3N3O

>  <MolWeight> (152)
292.54902

>  <Item Name> (152)
Anagrelide hydrochloride

>  <Catalog Number> (152)
S3172

>  <Synonyms> (152)
N/A

>  <Target> (152)
PDE

>  <Form> (152)
Hydrochloride

>  <URL> (152)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (152)
58579-51-4

>  <ALogP> (152)
2.347

>  <HBA_Count> (152)
2

>  <HBD_Count> (152)
1

>  <Num_RotatableBonds> (152)
0

>  <Name> (152)
Anagrelide hydrochloride.cdx

$$$$
Hydroxyurea.cdx
csChFnd80/08021710302D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (153)
192

>  <Formula> (153)
CH4N2O2

>  <MolWeight> (153)
76.05466

>  <Item Name> (153)
Hydroxyurea (Cytodrox)

>  <Catalog Number> (153)
S1896

>  <Synonyms> (153)
Hydrea, Biosupressin

>  <Target> (153)
DNA/RNA Synthesis

>  <Form> (153)
Free Base

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

>  <CAS Number> (153)
127-07-1

>  <ALogP> (153)
-1.03

>  <HBA_Count> (153)
1

>  <HBD_Count> (153)
2

>  <Num_RotatableBonds> (153)
0

>  <Name> (153)
Hydroxyurea.cdx

$$$$
Flutamide .cdx
csChFnd80/08021710302D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (154)
199

>  <Formula> (154)
C11H11F3N2O3

>  <MolWeight> (154)
276.2118496

>  <Item Name> (154)
Flutamide (Eulexin)

>  <Catalog Number> (154)
S1908

>  <Synonyms> (154)
Flutamin, Drogenil

>  <Target> (154)
P450

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
13311-84-7

>  <ALogP> (154)
2.916

>  <HBA_Count> (154)
1

>  <HBD_Count> (154)
1

>  <Num_RotatableBonds> (154)
4

>  <Name> (154)
Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/08021710302D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (155)
200

>  <Formula> (155)
C24H25FNNaO4

>  <MolWeight> (155)
433.4477732

>  <Item Name> (155)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (155)
S1909

>  <Synonyms> (155)
Vastin

>  <Target> (155)
HMG-CoA Reductase

>  <Form> (155)
Sodium

>  <URL> (155)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (155)
93957-55-2

>  <ALogP> (155)
2.77

>  <HBA_Count> (155)
0

>  <HBD_Count> (155)
2

>  <Num_RotatableBonds> (155)
8

>  <Name> (155)
FLUVASTATIN SODIUM.cdx

$$$$
Epothilone A.cdx
csChFnd80/08021710302D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (156)
212

>  <Formula> (156)
C26H39NO6S

>  <MolWeight> (156)
493.65596

>  <Item Name> (156)
Epothilone A

>  <Catalog Number> (156)
S1297

>  <Synonyms> (156)
N/A

>  <Target> (156)
Microtubule Associated

>  <Form> (156)
Free Base

>  <URL> (156)
http://www.selleckchem.com/products/Epothilone-A.html

>  <CAS Number> (156)
152044-53-6

>  <ALogP> (156)
3.574

>  <HBA_Count> (156)
5

>  <HBD_Count> (156)
2

>  <Num_RotatableBonds> (156)
2

>  <Name> (156)
Epothilone A.cdx

$$$$
Floxuridine.cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (157)
213

>  <Formula> (157)
C9H11FN2O5

>  <MolWeight> (157)
246.1924432

>  <Item Name> (157)
Floxuridine

>  <Catalog Number> (157)
S1299

>  <Synonyms> (157)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP

>  <Target> (157)
DNA/RNA Synthesis

>  <Form> (157)
Free Base

>  <URL> (157)
http://www.selleckchem.com/products/Floxuridine.html

>  <CAS Number> (157)
50-91-9

>  <ALogP> (157)
-1.775

>  <HBA_Count> (157)
3

>  <HBD_Count> (157)
3

>  <Num_RotatableBonds> (157)
2

>  <Name> (157)
Floxuridine.cdx

$$$$
Ftorafur.cdx
csChFnd80/08021710302D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (158)
214

>  <Formula> (158)
C8H9FN2O3

>  <MolWeight> (158)
200.1670632

>  <Item Name> (158)
Tegafur (FT-207, NSC 148958)

>  <Catalog Number> (158)
S1300

>  <Synonyms> (158)
N/A

>  <Target> (158)
DNA/RNA Synthesis

>  <Form> (158)
Free Base

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

>  <CAS Number> (158)
17902-23-7

>  <ALogP> (158)
-0.625

>  <HBA_Count> (158)
3

>  <HBD_Count> (158)
1

>  <Num_RotatableBonds> (158)
1

>  <Name> (158)
Ftorafur.cdx

$$$$
Ifosfamide.cdx
csChFnd80/08021710302D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (159)
216

>  <Formula> (159)
C7H15Cl2N2O2P

>  <MolWeight> (159)
261.085961

>  <Item Name> (159)
Ifosfamide

>  <Catalog Number> (159)
S1302

>  <Synonyms> (159)
Mitoxana, Ifex

>  <Target> (159)
DNA/RNA Synthesis

>  <Form> (159)
Free Base

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

>  <CAS Number> (159)
3778-73-2

>  <ALogP> (159)
0.144

>  <HBA_Count> (159)
2

>  <HBD_Count> (159)
1

>  <Num_RotatableBonds> (159)
5

>  <Name> (159)
Ifosfamide.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6629    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (160)
217

>  <Formula> (160)
C24H32O4

>  <MolWeight> (160)
384.50848

>  <Item Name> (160)
Megestrol Acetate

>  <Catalog Number> (160)
S1304

>  <Synonyms> (160)
Megace, Megace ES

>  <Target> (160)
Androgen Receptor

>  <Form> (160)
Free Base

>  <URL> (160)
http://www.selleckchem.com/products/Megestrol-Acetate.html

>  <CAS Number> (160)
595-33-5

>  <ALogP> (160)
3.505

>  <HBA_Count> (160)
4

>  <HBD_Count> (160)
0

>  <Num_RotatableBonds> (160)
3

>  <Name> (160)
Megestrol Acetate.cdx

$$$$
Mercaptopurine.cdx
csChFnd80/08021710302D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (161)
218

>  <Formula> (161)
C5H4N4S

>  <MolWeight> (161)
152.17706

>  <Item Name> (161)
Mercaptopurine (6-MP)

>  <Catalog Number> (161)
S1305

>  <Synonyms> (161)
Purinethol, 6-mercaptopurine, 6-MP

>  <Target> (161)
DNA/RNA Synthesis

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
50-44-2

>  <ALogP> (161)
0.367

>  <HBA_Count> (161)
2

>  <HBD_Count> (161)
2

>  <Num_RotatableBonds> (161)
0

>  <Name> (161)
Mercaptopurine.cdx

$$$$
Streptozocin.cdx
csChFnd80/08021710302D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (162)
219

>  <Formula> (162)
C8H15N3O7

>  <MolWeight> (162)
265.2206

>  <Item Name> (162)
Streptozotocin (STZ)

>  <Catalog Number> (162)
S1312

>  <Synonyms> (162)
Streptozocin, Zanosar, STZ

>  <Target> (162)
DNA alkylator

>  <Form> (162)
Free Base

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

>  <CAS Number> (162)
18883-66-4

>  <ALogP> (162)
-2.285

>  <HBA_Count> (162)
3

>  <HBD_Count> (162)
4

>  <Num_RotatableBonds> (162)
3

>  <Name> (162)
Streptozocin.cdx

$$$$
ki16425.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4375    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4375    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3412    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2780    5.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5780    6.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6312    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    9.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909    9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403    6.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   10.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    9.5921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   10.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   10.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   11.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   12.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (163)
220

>  <Formula> (163)
C23H23ClN2O5S

>  <MolWeight> (163)
474.95712

>  <Item Name> (163)
Ki16425

>  <Catalog Number> (163)
S1315

>  <Synonyms> (163)
N/A

>  <Target> (163)
LPA Receptor

>  <Form> (163)
Free Base

>  <URL> (163)
http://www.selleckchem.com/products/Ki16425.html

>  <CAS Number> (163)
355025-24-0

>  <ALogP> (163)
5.043

>  <HBA_Count> (163)
5

>  <HBD_Count> (163)
1

>  <Num_RotatableBonds> (163)
10

>  <Name> (163)
ki16425.cdx

$$$$
Costunolide.cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (164)
222

>  <Formula> (164)
C15H20O2

>  <MolWeight> (164)
232.3181

>  <Item Name> (164)
Costunolide

>  <Catalog Number> (164)
S1319

>  <Synonyms> (164)
N/A

>  <Target> (164)
Telomerase

>  <Form> (164)
Free Base

>  <URL> (164)
http://www.selleckchem.com/products/Costunolide.html

>  <CAS Number> (164)
553-21-9

>  <ALogP> (164)
4.022

>  <HBA_Count> (164)
2

>  <HBD_Count> (164)
0

>  <Num_RotatableBonds> (164)
0

>  <Name> (164)
Costunolide.cdx

$$$$
Dexamethasone.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (165)
223

>  <Formula> (165)
C22H29FO5

>  <MolWeight> (165)
392.4610632

>  <Item Name> (165)
Dexamethasone

>  <Catalog Number> (165)
S1322

>  <Synonyms> (165)
Decadron

>  <Target> (165)
IL Receptor

>  <Form> (165)
Free Base

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

>  <CAS Number> (165)
50-02-2

>  <ALogP> (165)
1.708

>  <HBA_Count> (165)
2

>  <HBD_Count> (165)
2

>  <Num_RotatableBonds> (165)
2

>  <Name> (165)
Dexamethasone.cdx

$$$$
Genistein.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (166)
232

>  <Formula> (166)
C15H10O5

>  <MolWeight> (166)
270.2369

>  <Item Name> (166)
Genistein

>  <Catalog Number> (166)
S1342

>  <Synonyms> (166)
N/A

>  <Target> (166)
Topoisomerase
EGFR

>  <Form> (166)
Free Base

>  <URL> (166)
http://www.selleckchem.com/products/Genistein.html

>  <CAS Number> (166)
446-72-0

>  <ALogP> (166)
2.14

>  <HBA_Count> (166)
2

>  <HBD_Count> (166)
3

>  <Num_RotatableBonds> (166)
1

>  <Name> (166)
Genistein.cdx

$$$$
TG100-115.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (167)
235

>  <Formula> (167)
C18H14N6O2

>  <MolWeight> (167)
346.34276

>  <Item Name> (167)
TG100-115

>  <Catalog Number> (167)
S1352

>  <Synonyms> (167)
N/A

>  <Target> (167)
PI3K

>  <Form> (167)
Free Base

>  <URL> (167)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (167)
677297-51-7

>  <ALogP> (167)
2.687

>  <HBA_Count> (167)
4

>  <HBD_Count> (167)
4

>  <Num_RotatableBonds> (167)
2

>  <Name> (167)
TG100-115.cdx

$$$$
mgcd265.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3028    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8863    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    4.8976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (168)
240

>  <Formula> (168)
C26H20FN5O2S2

>  <MolWeight> (168)
517.5977032

>  <Item Name> (168)
MGCD-265

>  <Catalog Number> (168)
S1361

>  <Synonyms> (168)
N/A

>  <Target> (168)
c-Met, VEGFR, Tie-2

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/MGCD-265.html

>  <CAS Number> (168)
875337-44-3

>  <ALogP> (168)
6.037

>  <HBA_Count> (168)
4

>  <HBD_Count> (168)
2

>  <Num_RotatableBonds> (168)
8

>  <Name> (168)
mgcd265.cdx

$$$$
ON-01910.cdx
csChFnd80/08021710302D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.1073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (169)
241

>  <Formula> (169)
C21H24NNaO8S

>  <MolWeight> (169)
473.47193

>  <Item Name> (169)
Rigosertib (ON-01910)

>  <Catalog Number> (169)
S1362

>  <Synonyms> (169)
ON-01910

>  <Target> (169)
PLK

>  <Form> (169)
Sodium Salt

>  <URL> (169)
http://www.selleckchem.com/products/ON-01910.html

>  <CAS Number> (169)
1225497-78-8

>  <ALogP> (169)
0.632

>  <HBA_Count> (169)
6

>  <HBD_Count> (169)
1

>  <Num_RotatableBonds> (169)
11

>  <Name> (169)
ON-01910.cdx

$$$$
KI8751.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (170)
242

>  <Formula> (170)
C24H18F3N3O4

>  <MolWeight> (170)
469.4126296

>  <Item Name> (170)
Ki8751

>  <Catalog Number> (170)
S1363

>  <Synonyms> (170)
N/A

>  <Target> (170)
VEGFR, c-Kit, PDGFR

>  <Form> (170)
Free Base

>  <URL> (170)
http://www.selleckchem.com/products/Ki8751.html

>  <CAS Number> (170)
228559-41-9

>  <ALogP> (170)
4.853

>  <HBA_Count> (170)
5

>  <HBD_Count> (170)
2

>  <Num_RotatableBonds> (170)
6

>  <Name> (170)
KI8751.cdx

$$$$
EpothiloneB.cdx
csChFnd80/08021710302D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2454    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0324    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2706    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (171)
243

>  <Formula> (171)
C27H41NO6S

>  <MolWeight> (171)
507.68254

>  <Item Name> (171)
Epothilone B (EPO906, Patupilone)

>  <Catalog Number> (171)
S1364

>  <Synonyms> (171)
N/A

>  <Target> (171)
Microtubule Associated

>  <Form> (171)
Free Base

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

>  <CAS Number> (171)
152044-54-7

>  <ALogP> (171)
3.779

>  <HBA_Count> (171)
5

>  <HBD_Count> (171)
2

>  <Num_RotatableBonds> (171)
2

>  <Name> (171)
EpothiloneB.cdx

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/08021710302D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    3.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    5.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    5.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    7.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    7.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6592    1.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0286    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7286    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    3.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1460    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  3  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  8  2  0  0  0  0
  7 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  7  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (172)
244

>  <Formula> (172)
C22H19Cl3N8

>  <MolWeight> (172)
501.79886

>  <Item Name> (172)
CHIR-99021 (CT99021) HCl

>  <Catalog Number> (172)
S2924

>  <Synonyms> (172)
N/A

>  <Target> (172)
PI3K/Akt/mTOR

>  <Form> (172)
Hydrochloride

>  <URL> (172)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

>  <CAS Number> (172)
252917-06-9 (free base)

>  <ALogP> (172)
4.858

>  <HBA_Count> (172)
4

>  <HBD_Count> (172)
3

>  <Num_RotatableBonds> (172)
7

>  <Name> (172)
CHIR-99021 (CT99021) hcl.cdx

$$$$
Amonafide.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (173)
246

>  <Formula> (173)
C16H17N3O2

>  <MolWeight> (173)
283.32508

>  <Item Name> (173)
Amonafide

>  <Catalog Number> (173)
S1367

>  <Synonyms> (173)
AS1413, Xanafide, Quinamed

>  <Target> (173)
Topoisomerase

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
69408-81-7

>  <ALogP> (173)
1.162

>  <HBA_Count> (173)
2

>  <HBD_Count> (173)
1

>  <Num_RotatableBonds> (173)
3

>  <Name> (173)
Amonafide.cdx

$$$$
Bafetinib.cdx
csChFnd80/08021710302D

 42 46  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3679    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1153    4.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (174)
248

>  <Formula> (174)
C30H31F3N8O

>  <MolWeight> (174)
576.6153496

>  <Item Name> (174)
Bafetinib (INNO-406)

>  <Catalog Number> (174)
S1369

>  <Synonyms> (174)
NS-187

>  <Target> (174)
Bcr-Abl

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
859212-16-1

>  <ALogP> (174)
4.197

>  <HBA_Count> (174)
5

>  <HBD_Count> (174)
2

>  <Num_RotatableBonds> (174)
9

>  <Name> (174)
Bafetinib.cdx

$$$$
Isotretinoin.cdx
csChFnd80/08021710302D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    4.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (175)
251

>  <Formula> (175)
C20H28O2

>  <MolWeight> (175)
300.43512

>  <Item Name> (175)
Isotretinoin

>  <Catalog Number> (175)
S1379

>  <Synonyms> (175)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (175)
Hydroxylase

>  <Form> (175)
Free Base

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

>  <CAS Number> (175)
4759-48-2

>  <ALogP> (175)
5.551

>  <HBA_Count> (175)
1

>  <HBD_Count> (175)
0

>  <Num_RotatableBonds> (175)
5

>  <Name> (175)
Isotretinoin.cdx

$$$$
Pelitinib.cdx
csChFnd80/08021710302D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (176)
260

>  <Formula> (176)
C24H23ClFN5O2

>  <MolWeight> (176)
467.9231232

>  <Item Name> (176)
Pelitinib (EKB-569)

>  <Catalog Number> (176)
S1392

>  <Synonyms> (176)
WAY-EKB 569

>  <Target> (176)
EGFR

>  <Form> (176)
Free Base

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

>  <CAS Number> (176)
257933-82-7

>  <ALogP> (176)
4.455

>  <HBA_Count> (176)
3

>  <HBD_Count> (176)
2

>  <Num_RotatableBonds> (176)
8

>  <Name> (176)
Pelitinib.cdx

$$$$
S1130.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.2972    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    7.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    6.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    5.5104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7179    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    7.3249    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  9  1  0  0  0  0
 13 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (177)
267

>  <Formula> (177)
C20H19BrN4O3

>  <MolWeight> (177)
443.29386

>  <Item Name> (177)
YM155 (Sepantronium Bromide)

>  <Catalog Number> (177)
S1130

>  <Synonyms> (177)
N/A

>  <Target> (177)
Survivin

>  <Form> (177)
Bromide

>  <URL> (177)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (177)
781661-94-7

>  <ALogP> (177)
-0.733

>  <HBA_Count> (177)
5

>  <HBD_Count> (177)
0

>  <Num_RotatableBonds> (177)
5

>  <Name> (177)
S1130.cdx

$$$$
Droxinostat.cdx
csChFnd80/08021710302D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (178)
276

>  <Formula> (178)
C11H14ClNO3

>  <MolWeight> (178)
243.68676

>  <Item Name> (178)
Droxinostat

>  <Catalog Number> (178)
S1422

>  <Synonyms> (178)
N/A

>  <Target> (178)
HDAC

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
99873-43-5

>  <ALogP> (178)
2.4

>  <HBA_Count> (178)
2

>  <HBD_Count> (178)
1

>  <Num_RotatableBonds> (178)
5

>  <Name> (178)
Droxinostat.cdx

$$$$
Zileuton.cdx
csChFnd80/08021710302D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (179)
288

>  <Formula> (179)
C11H12N2O2S

>  <MolWeight> (179)
236.29018

>  <Item Name> (179)
Zileuton

>  <Catalog Number> (179)
S1443

>  <Synonyms> (179)
ZYFLO

>  <Target> (179)
Lipoxygenase

>  <Form> (179)
Free Base

>  <URL> (179)
http://www.selleckchem.com/products/Zileuton.html

>  <CAS Number> (179)
111406-87-2

>  <ALogP> (179)
2.184

>  <HBA_Count> (179)
1

>  <HBD_Count> (179)
1

>  <Num_RotatableBonds> (179)
2

>  <Name> (179)
Zileuton.cdx

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/08021710302D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (180)
291

>  <Formula> (180)
C31H31ClFN7O2

>  <MolWeight> (180)
588.0749432

>  <Item Name> (180)
Aurora A Inhibitor I

>  <Catalog Number> (180)
S1451

>  <Synonyms> (180)
N/A

>  <Target> (180)
Aurora Kinase

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (180)
1158838-45-9

>  <ALogP> (180)
5.621

>  <HBA_Count> (180)
4

>  <HBD_Count> (180)
3

>  <Num_RotatableBonds> (180)
9

>  <Name> (180)
Aurora A Inhibitor I.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (181)
292

>  <Formula> (181)
C30H33ClN4O2

>  <MolWeight> (181)
517.06162

>  <Item Name> (181)
Ispinesib (SB-715992)

>  <Catalog Number> (181)
S1452

>  <Synonyms> (181)
N/A

>  <Target> (181)
Kinesin

>  <Form> (181)
Free Base

>  <URL> (181)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (181)
336113-53-2

>  <ALogP> (181)
5.259

>  <HBA_Count> (181)
3

>  <HBD_Count> (181)
1

>  <Num_RotatableBonds> (181)
9

>  <Name> (181)
Ispinesib, SB-715992.cdx

$$$$
Tipifarnib.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (182)
293

>  <Formula> (182)
C27H22Cl2N4O

>  <MolWeight> (182)
489.39578

>  <Item Name> (182)
Tipifarnib (Zarnestra)

>  <Catalog Number> (182)
S1453

>  <Synonyms> (182)
R115777

>  <Target> (182)
Farnesyltransferase, Ras

>  <Form> (182)
Free Base

>  <URL> (182)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

>  <CAS Number> (182)
192185-72-1

>  <ALogP> (182)
4.808

>  <HBA_Count> (182)
2

>  <HBD_Count> (182)
1

>  <Num_RotatableBonds> (182)
4

>  <Name> (182)
Tipifarnib.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 14 18  1  0  0  0  0
  1 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 23 29  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (183)
296

>  <Formula> (183)
C19H16N6O4S

>  <MolWeight> (183)
424.43314

>  <Item Name> (183)
Zibotentan (ZD4054)

>  <Catalog Number> (183)
S1456

>  <Synonyms> (183)
N/A

>  <Target> (183)
ETA Receptor

>  <Form> (183)
Free Base

>  <URL> (183)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

>  <CAS Number> (183)
186497-07-4

>  <ALogP> (183)
1.456

>  <HBA_Count> (183)
9

>  <HBD_Count> (183)
1

>  <Num_RotatableBonds> (183)
6

>  <Name> (183)
untitled.cdx

$$$$
Thiazovivin.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.9611    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    0.5082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    2.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7009    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (184)
297

>  <Formula> (184)
C15H13N5OS

>  <MolWeight> (184)
311.36162

>  <Item Name> (184)
Thiazovivin

>  <Catalog Number> (184)
S1459

>  <Synonyms> (184)
N/A

>  <Target> (184)
ROCK

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
1226056-71-8

>  <ALogP> (184)
2.357

>  <HBA_Count> (184)
4

>  <HBD_Count> (184)
2

>  <Num_RotatableBonds> (184)
5

>  <Name> (184)
Thiazovivin.cdx

$$$$
sp600125.cdx
csChFnd80/08021710302D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
>  <Mol_ID> (185)
298

>  <Formula> (185)
C14H8N2O

>  <MolWeight> (185)
220.22612

>  <Item Name> (185)
SP600125

>  <Catalog Number> (185)
S1460

>  <Synonyms> (185)
N/A

>  <Target> (185)
JNK

>  <Form> (185)
Free Base

>  <URL> (185)
http://www.selleckchem.com/products/SP600125.html

>  <CAS Number> (185)
129-56-6

>  <ALogP> (185)
2.994

>  <HBA_Count> (185)
2

>  <HBD_Count> (185)
1

>  <Num_RotatableBonds> (185)
0

>  <Name> (185)
sp600125.cdx

$$$$
FG-4592.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (186)
299

>  <Formula> (186)
C19H16N2O5

>  <MolWeight> (186)
352.34074

>  <Item Name> (186)
Roxadustat (FG-4592)

>  <Catalog Number> (186)
S1007

>  <Synonyms> (186)
N/A

>  <Target> (186)
HIF

>  <Form> (186)
Free Base

>  <URL> (186)
http://www.selleckchem.com/products/fg-4592.html

>  <CAS Number> (186)
808118-40-3

>  <ALogP> (186)
2.306

>  <HBA_Count> (186)
4

>  <HBD_Count> (186)
2

>  <Num_RotatableBonds> (186)
5

>  <Name> (186)
FG-4592.cdx

$$$$
Doxercalciferol.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977    8.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977    8.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5928    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5001    6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1952   10.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  6  0  0  0
  2 12  1  1  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  1  0  0  0
 14 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
 20 31  1  6  0  0  0
 26 32  1  1  0  0  0
M  END
>  <Mol_ID> (187)
301

>  <Formula> (187)
C28H44O2

>  <MolWeight> (187)
412.64776

>  <Item Name> (187)
Doxercalciferol (Hectorol)

>  <Catalog Number> (187)
S1467

>  <Synonyms> (187)
Hectorol

>  <Target> (187)
Vitamin

>  <Form> (187)
Free Base

>  <URL> (187)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

>  <CAS Number> (187)
54573-75-0

>  <ALogP> (187)
6.337

>  <HBA_Count> (187)
0

>  <HBD_Count> (187)
2

>  <Num_RotatableBonds> (187)
5

>  <Name> (187)
Doxercalciferol.cdx

$$$$
TSU-68 (SU6668).cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    6.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2895    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    6.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2895    8.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (188)
305

>  <Formula> (188)
C18H18N2O3

>  <MolWeight> (188)
310.34712

>  <Item Name> (188)
TSU-68 (SU6668, Orantinib)

>  <Catalog Number> (188)
S1470

>  <Synonyms> (188)
SU6668

>  <Target> (188)
VEGFR, PDGFR , FGFR

>  <Form> (188)
Free Base

>  <URL> (188)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (188)
252916-29-3

>  <ALogP> (188)
2.868

>  <HBA_Count> (188)
2

>  <HBD_Count> (188)
2

>  <Num_RotatableBonds> (188)
4

>  <Name> (188)
TSU-68 (SU6668).cdx

$$$$
GSK429286A.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (189)
307

>  <Formula> (189)
C21H16F4N4O2

>  <MolWeight> (189)
432.3709528

>  <Item Name> (189)
GSK429286A

>  <Catalog Number> (189)
S1474

>  <Synonyms> (189)
N/A

>  <Target> (189)
ROCK

>  <Form> (189)
Free Base

>  <URL> (189)
http://www.selleckchem.com/products/GSK429286A.html

>  <CAS Number> (189)
864082-47-3

>  <ALogP> (189)
3.033

>  <HBA_Count> (189)
3

>  <HBD_Count> (189)
3

>  <Num_RotatableBonds> (189)
4

>  <Name> (189)
GSK429286A.cdx

$$$$
AS-703026.cdx
csChFnd80/08021710302D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0949    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
M  END
>  <Mol_ID> (190)
308

>  <Formula> (190)
C15H15FIN3O3

>  <MolWeight> (190)
431.2007732

>  <Item Name> (190)
Pimasertib (AS-703026)

>  <Catalog Number> (190)
S1475

>  <Synonyms> (190)
N/A

>  <Target> (190)
MEK

>  <Form> (190)
Free Base

>  <URL> (190)
http://www.selleckchem.com/products/AS703026.html

>  <CAS Number> (190)
1236699-92-5

>  <ALogP> (190)
1.171

>  <HBA_Count> (190)
2

>  <HBD_Count> (190)
4

>  <Num_RotatableBonds> (190)
6

>  <Name> (190)
AS-703026.cdx

$$$$
SB525334.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    5.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    6.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    2.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (191)
309

>  <Formula> (191)
C21H21N5

>  <MolWeight> (191)
343.42494

>  <Item Name> (191)
SB 525334

>  <Catalog Number> (191)
S1476

>  <Synonyms> (191)
N/A

>  <Target> (191)
TGF-beta/Smad

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/SB-525334.html

>  <CAS Number> (191)
356559-20-1

>  <ALogP> (191)
4.305

>  <HBA_Count> (191)
4

>  <HBD_Count> (191)
1

>  <Num_RotatableBonds> (191)
3

>  <Name> (191)
SB525334.cdx

$$$$
LY-335979.cdx
csChFnd80/08021710302D

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   13.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3432   13.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5545   12.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   11.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   10.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   10.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   12.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   13.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   12.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   11.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    9.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432   14.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432   15.9236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432   15.9236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    7.3409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    7.3409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    5.9409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 11 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 22 18  1  1  0  0  0
 26 37  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (192)
311

>  <Formula> (192)
C32H34Cl3F2N3O2

>  <MolWeight> (192)
636.9870664

>  <Item Name> (192)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (192)
S1481

>  <Synonyms> (192)
RS-33295-198

>  <Target> (192)
P-gp

>  <Form> (192)
Trihydrochloride

>  <URL> (192)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (192)
167465-36-3

>  <ALogP> (192)
5.845

>  <HBA_Count> (192)
2

>  <HBD_Count> (192)
1

>  <Num_RotatableBonds> (192)
6

>  <Name> (192)
LY-335979.cdx

$$$$
MC-1568.cdx
csChFnd80/08021710302D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0199    2.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2324    1.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (193)
314

>  <Formula> (193)
C17H15FN2O3

>  <MolWeight> (193)
314.3110032

>  <Item Name> (193)
MC1568

>  <Catalog Number> (193)
S1484

>  <Synonyms> (193)
N/A

>  <Target> (193)
HDAC

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/MC1568.html

>  <CAS Number> (193)
852475-26-4

>  <ALogP> (193)
2.981

>  <HBA_Count> (193)
2

>  <HBD_Count> (193)
1

>  <Num_RotatableBonds> (193)
5

>  <Name> (193)
MC-1568.cdx

$$$$
HMN-214.cdx
csChFnd80/08021710302D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.8976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (194)
315

>  <Formula> (194)
C22H20N2O5S

>  <MolWeight> (194)
424.4696

>  <Item Name> (194)
HMN-214

>  <Catalog Number> (194)
S1485

>  <Synonyms> (194)
N/A

>  <Target> (194)
PLK

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/HMN-214.html

>  <CAS Number> (194)
173529-46-9

>  <ALogP> (194)
2.282

>  <HBA_Count> (194)
4

>  <HBD_Count> (194)
0

>  <Num_RotatableBonds> (194)
6

>  <Name> (194)
HMN-214.cdx

$$$$
AEE-788.cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9868    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820    6.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    5.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820    4.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820    4.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    5.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1795    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5795    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 26 33  1  1  0  0  0
M  END
>  <Mol_ID> (195)
316

>  <Formula> (195)
C27H32N6

>  <MolWeight> (195)
440.58318

>  <Item Name> (195)
AEE788 (NVP-AEE788)

>  <Catalog Number> (195)
S1486

>  <Synonyms> (195)
N/A

>  <Target> (195)
EGFR, Flt, VEGFR, HER2

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/AEE788.html

>  <CAS Number> (195)
497839-62-0

>  <ALogP> (195)
5.042

>  <HBA_Count> (195)
2

>  <HBD_Count> (195)
2

>  <Num_RotatableBonds> (195)
7

>  <Name> (195)
AEE-788.cdx

$$$$
PHA-793887.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.9815    8.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    7.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    5.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    5.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    7.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    8.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    7.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    5.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (196)
317

>  <Formula> (196)
C19H31N5O2

>  <MolWeight> (196)
361.48174

>  <Item Name> (196)
PHA-793887

>  <Catalog Number> (196)
S1487

>  <Synonyms> (196)
N/A

>  <Target> (196)
CDK

>  <Form> (196)
Free Base

>  <URL> (196)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (196)
718630-59-2

>  <ALogP> (196)
1.895

>  <HBA_Count> (196)
3

>  <HBD_Count> (196)
2

>  <Num_RotatableBonds> (196)
4

>  <Name> (196)
PHA-793887.cdx

$$$$

csChFnd80/08021710302D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.8023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -5.5974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730   -6.9898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424   -7.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0424   -6.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1056   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099   -8.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898   -9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6573  -10.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023   -9.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -4.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  7  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (197)
319

>  <Formula> (197)
C14H16ClN3O4S2

>  <MolWeight> (197)
389.87754

>  <Item Name> (197)
PIK-93

>  <Catalog Number> (197)
S1489

>  <Synonyms> (197)
N/A

>  <Target> (197)
PI3K, VEGFR

>  <Form> (197)
Free Base

>  <URL> (197)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (197)
593960-11-3

>  <ALogP> (197)
1.076

>  <HBA_Count> (197)
4

>  <HBD_Count> (197)
3

>  <Num_RotatableBonds> (197)
6

$$$$
AP24534.cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    5.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052    3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412    4.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426    3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8131    5.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990    0.9030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0639    1.7620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6066    3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425    4.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505    5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0522    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (198)
320

>  <Formula> (198)
C29H27F3N6O

>  <MolWeight> (198)
532.5594896

>  <Item Name> (198)
Ponatinib (AP24534)

>  <Catalog Number> (198)
S1490

>  <Synonyms> (198)
N/A

>  <Target> (198)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (198)
943319-70-8

>  <ALogP> (198)
4.884

>  <HBA_Count> (198)
3

>  <HBD_Count> (198)
1

>  <Num_RotatableBonds> (198)
7

>  <Name> (198)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (199)
321

>  <Formula> (199)
C10H12FN5O4

>  <MolWeight> (199)
285.2317832

>  <Item Name> (199)
Fludarabine (Fludara)

>  <Catalog Number> (199)
S1491

>  <Synonyms> (199)
F-ara-A, NSC 118218

>  <Target> (199)
STAT, DNA/RNA Synthesis

>  <Form> (199)
Free Base

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

>  <CAS Number> (199)
21679-14-1

>  <ALogP> (199)
-1.312

>  <HBA_Count> (199)
4

>  <HBD_Count> (199)
4

>  <Num_RotatableBonds> (199)
2

>  <Name> (199)
Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/08021710302D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    8.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   10.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   10.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    6.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483    6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   10.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   11.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694   13.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   12.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    5.4350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   10.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641   12.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273   13.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516   12.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315    9.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7838    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462   10.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215    7.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1361    8.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (200)
322

>  <Formula> (200)
C26H37FN6O6S2

>  <MolWeight> (200)
612.7369832

>  <Item Name> (200)
LY2228820

>  <Catalog Number> (200)
S1494

>  <Synonyms> (200)
N/A

>  <Target> (200)
p38 MAPK

>  <Form> (200)
Mesylate

>  <URL> (200)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (200)
862507-23-1

>  <ALogP> (200)
5.117

>  <HBA_Count> (200)
3

>  <HBD_Count> (200)
2

>  <Num_RotatableBonds> (200)
5

>  <Name> (200)
LY2228820.cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/08021710302D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (201)
324

>  <Formula> (201)
C23H31NO7

>  <MolWeight> (201)
433.49474

>  <Item Name> (201)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (201)
S1501

>  <Synonyms> (201)
CellCept, RS 61443, TM-MMF

>  <Target> (201)
Dehydrogenase

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (201)
128794-94-5

>  <ALogP> (201)
3.209

>  <HBA_Count> (201)
6

>  <HBD_Count> (201)
1

>  <Num_RotatableBonds> (201)
10

>  <Name> (201)
CELLCEPT (mycophenolate mofetil).cdx

$$$$
SB 939.cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (202)
329

>  <Formula> (202)
C20H30N4O2

>  <MolWeight> (202)
358.4778

>  <Item Name> (202)
SB939 (Pracinostat)

>  <Catalog Number> (202)
S1515

>  <Synonyms> (202)
N/A

>  <Target> (202)
HDAC

>  <Form> (202)
Free Base

>  <URL> (202)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (202)
929016-96-6

>  <ALogP> (202)
3.71

>  <HBA_Count> (202)
2

>  <HBD_Count> (202)
1

>  <Num_RotatableBonds> (202)
10

>  <Name> (202)
SB 939.cdx

$$$$
XL-765.cdx
csChFnd80/08021710302D

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    9.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    3.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7830    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1806    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
>  <Mol_ID> (203)
330

>  <Formula> (203)
C31H29N5O6S

>  <MolWeight> (203)
599.65686

>  <Item Name> (203)
XL765

>  <Catalog Number> (203)
S1523

>  <Synonyms> (203)
N/A

>  <Target> (203)
PI3K, mTOR

>  <Form> (203)
Free Base

>  <URL> (203)
http://www.selleckchem.com/products/XL765(SAR245409).html#

>  <CAS Number> (203)
1349796-36-6

>  <ALogP> (203)
5.631

>  <HBA_Count> (203)
8

>  <HBD_Count> (203)
3

>  <Num_RotatableBonds> (203)
10

>  <Name> (203)
XL-765.cdx

$$$$
AT7519.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (204)
331

>  <Formula> (204)
C16H17Cl2N5O2

>  <MolWeight> (204)
382.24448

>  <Item Name> (204)
AT7519

>  <Catalog Number> (204)
S1524

>  <Synonyms> (204)
N/A

>  <Target> (204)
CDK

>  <Form> (204)
Free Base

>  <URL> (204)
http://www.selleckchem.com/products/AT7519.html

>  <CAS Number> (204)
844442-38-2

>  <ALogP> (204)
1.599

>  <HBA_Count> (204)
3

>  <HBD_Count> (204)
4

>  <Num_RotatableBonds> (204)
4

>  <Name> (204)
AT7519.cdx

$$$$
MK-1775.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.7278    7.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    4.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    5.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    5.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    6.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    6.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    4.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    4.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    3.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    0.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    3.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8741    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8741    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (205)
332

>  <Formula> (205)
C27H32N8O2

>  <MolWeight> (205)
500.59538

>  <Item Name> (205)
MK-1775

>  <Catalog Number> (205)
S1525

>  <Synonyms> (205)
N/A

>  <Target> (205)
Wee1

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/MK-1775.html

>  <CAS Number> (205)
955365-80-7

>  <ALogP> (205)
4.158

>  <HBA_Count> (205)
4

>  <HBD_Count> (205)
1

>  <Num_RotatableBonds> (205)
7

>  <Name> (205)
MK-1775.cdx

$$$$
AC220.cdx
csChFnd80/08021710302D

 40 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2157    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1525    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4525    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5219    3.5596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6581    5.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2958    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9435    7.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    6.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2823    8.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6299    7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9923    6.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3446    6.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7069    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0592    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0492    5.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6868    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3345    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (206)
333

>  <Formula> (206)
C29H32N6O4S

>  <MolWeight> (206)
560.66718

>  <Item Name> (206)
Quizartinib (AC220)

>  <Catalog Number> (206)
S1526

>  <Synonyms> (206)
N/A

>  <Target> (206)
Flt

>  <Form> (206)
Free Base

>  <URL> (206)
http://www.selleckchem.com/products/AC-220.html

>  <CAS Number> (206)
950769-58-1

>  <ALogP> (206)
5.064

>  <HBA_Count> (206)
6

>  <HBD_Count> (206)
2

>  <Num_RotatableBonds> (206)
8

>  <Name> (206)
AC220.cdx

$$$$
A-966492.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    5.9134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9924    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 20 16  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (207)
335

>  <Formula> (207)
C18H17FN4O

>  <MolWeight> (207)
324.3521832

>  <Item Name> (207)
A-966492

>  <Catalog Number> (207)
S2197

>  <Synonyms> (207)
N/A

>  <Target> (207)
PARP

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/A-966492.html

>  <CAS Number> (207)
934162-61-5

>  <ALogP> (207)
2.505

>  <HBA_Count> (207)
2

>  <HBD_Count> (207)
3

>  <Num_RotatableBonds> (207)
3

>  <Name> (207)
A-966492.cdx

$$$$
Hesperadin .cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    4.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    4.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    6.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140    5.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1764    7.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864    8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    7.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5475    9.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   10.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   11.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   12.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   12.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (208)
336

>  <Formula> (208)
C29H32N4O3S

>  <MolWeight> (208)
516.65438

>  <Item Name> (208)
Hesperadin

>  <Catalog Number> (208)
S1529

>  <Synonyms> (208)
N/A

>  <Target> (208)
Aurora Kinase

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/Hesperadin.html

>  <CAS Number> (208)
422513-13-1

>  <ALogP> (208)
4.071

>  <HBA_Count> (208)
3

>  <HBD_Count> (208)
3

>  <Num_RotatableBonds> (208)
8

>  <Name> (208)
Hesperadin .cdx

$$$$
AZD7762.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    8.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    6.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1792    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    2.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257    3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8985    5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118    5.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
M  END
>  <Mol_ID> (209)
343

>  <Formula> (209)
C17H19FN4O2S

>  <MolWeight> (209)
362.4217632

>  <Item Name> (209)
AZD7762

>  <Catalog Number> (209)
S1532

>  <Synonyms> (209)
N/A

>  <Target> (209)
Chk

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/AZD7762.html

>  <CAS Number> (209)
860352-01-8

>  <ALogP> (209)
2.009

>  <HBA_Count> (209)
2

>  <HBD_Count> (209)
4

>  <Num_RotatableBonds> (209)
4

>  <Name> (209)
AZD7762.cdx

$$$$
R406 free base.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  2  0  0  0  0
M  END
>  <Mol_ID> (210)
344

>  <Formula> (210)
C22H23FN6O5

>  <MolWeight> (210)
470.4536232

>  <Item Name> (210)
R406(free base)

>  <Catalog Number> (210)
S1533

>  <Synonyms> (210)
N/A

>  <Target> (210)
Syk

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/R406(free-base).html

>  <CAS Number> (210)
841290-80-0

>  <ALogP> (210)
3.881

>  <HBA_Count> (210)
8

>  <HBD_Count> (210)
3

>  <Num_RotatableBonds> (210)
7

>  <Name> (210)
R406 free base.cdx

$$$$
DMXAA.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (211)
345

>  <Formula> (211)
C17H14O4

>  <MolWeight> (211)
282.29066

>  <Item Name> (211)
DMXAA (Vadimezan)

>  <Catalog Number> (211)
S1537

>  <Synonyms> (211)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan

>  <Target> (211)
VDA

>  <Form> (211)
Free Base

>  <URL> (211)
http://www.selleckchem.com/products/DMXAA(ASA404).html

>  <CAS Number> (211)
117570-53-3

>  <ALogP> (211)
3.601

>  <HBA_Count> (211)
3

>  <HBD_Count> (211)
0

>  <Num_RotatableBonds> (211)
2

>  <Name> (211)
DMXAA.cdx

$$$$
Febuxostat.cdx
csChFnd80/08021710302D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977    5.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451    3.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  3  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (212)
346

>  <Formula> (212)
C16H16N2O3S

>  <MolWeight> (212)
316.37484

>  <Item Name> (212)
Febuxostat (Uloric)

>  <Catalog Number> (212)
S1547

>  <Synonyms> (212)
Adenuric

>  <Target> (212)
Others

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/Febuxostat(Uloric).html

>  <CAS Number> (212)
144060-53-7

>  <ALogP> (212)
3.468

>  <HBA_Count> (212)
3

>  <HBD_Count> (212)
0

>  <Num_RotatableBonds> (212)
5

>  <Name> (212)
Febuxostat.cdx

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (213)
347

>  <Formula> (213)
C21H25ClO6

>  <MolWeight> (213)
408.8726

>  <Item Name> (213)
Dapagliflozin

>  <Catalog Number> (213)
S1548

>  <Synonyms> (213)
BMS-512148

>  <Target> (213)
SGLT

>  <Form> (213)
Free Base

>  <URL> (213)
http://www.selleckchem.com/products/Dapagliflozin.html

>  <CAS Number> (213)
461432-26-8

>  <ALogP> (213)
2.409

>  <HBA_Count> (213)
2

>  <HBD_Count> (213)
4

>  <Num_RotatableBonds> (213)
6

>  <Name> (213)
Dapagliflozin (BMS-512148).cdx

$$$$
AZD 8055.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 22 34  1  6  0  0  0
M  END
>  <Mol_ID> (214)
352

>  <Formula> (214)
C25H31N5O4

>  <MolWeight> (214)
465.54474

>  <Item Name> (214)
AZD8055

>  <Catalog Number> (214)
S1555

>  <Synonyms> (214)
N/A

>  <Target> (214)
mTOR

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/AZD8055.html

>  <CAS Number> (214)
1009298-09-2

>  <ALogP> (214)
3.274

>  <HBA_Count> (214)
6

>  <HBD_Count> (214)
1

>  <Num_RotatableBonds> (214)
5

>  <Name> (214)
AZD 8055.cdx

$$$$
EX527.cdx
csChFnd80/08021710302D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.2978    3.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    3.4087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8590    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (215)
353

>  <Formula> (215)
C13H13ClN2O

>  <MolWeight> (215)
248.70812

>  <Item Name> (215)
EX 527

>  <Catalog Number> (215)
S1541

>  <Synonyms> (215)
SEN0014196

>  <Target> (215)
Sirtuin

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/EX-527.html

>  <CAS Number> (215)
49843-98-3

>  <ALogP> (215)
3.149

>  <HBA_Count> (215)
1

>  <HBD_Count> (215)
2

>  <Num_RotatableBonds> (215)
1

>  <Name> (215)
EX527.cdx

$$$$
PHT-427.cdx
csChFnd80/08021710302D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.4556    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.6893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    2.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0581    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (216)
354

>  <Formula> (216)
C20H31N3O2S2

>  <MolWeight> (216)
409.60904

>  <Item Name> (216)
PHT-427

>  <Catalog Number> (216)
S1556

>  <Synonyms> (216)
N/A

>  <Target> (216)
Akt, PDK-1

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/PHT-427.html

>  <CAS Number> (216)
1191951-57-1

>  <ALogP> (216)
6.296

>  <HBA_Count> (216)
4

>  <HBD_Count> (216)
1

>  <Num_RotatableBonds> (216)
14

>  <Name> (216)
PHT-427.cdx

$$$$
KRN633.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (217)
356

>  <Formula> (217)
C20H21ClN4O4

>  <MolWeight> (217)
416.85814

>  <Item Name> (217)
KRN 633

>  <Catalog Number> (217)
S1557

>  <Synonyms> (217)
N/A

>  <Target> (217)
VEGFR, PDGFR

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/KRN-633.html

>  <CAS Number> (217)
286370-15-8

>  <ALogP> (217)
4.107

>  <HBA_Count> (217)
6

>  <HBD_Count> (217)
2

>  <Num_RotatableBonds> (217)
7

>  <Name> (217)
KRN633.cdx

$$$$
AT7867.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (218)
357

>  <Formula> (218)
C20H20ClN3

>  <MolWeight> (218)
337.8459

>  <Item Name> (218)
AT7867

>  <Catalog Number> (218)
S1558

>  <Synonyms> (218)
N/A

>  <Target> (218)
Akt, S6 kinase

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/AT7867.html

>  <CAS Number> (218)
857531-00-1

>  <ALogP> (218)
3.85

>  <HBA_Count> (218)
1

>  <HBD_Count> (218)
2

>  <Num_RotatableBonds> (218)
3

>  <Name> (218)
AT7867.cdx

$$$$
BMS777607.cdx
csChFnd80/08021710302D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 18  1  0  0  0  0
 21 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (219)
358

>  <Formula> (219)
C25H19ClF2N4O4

>  <MolWeight> (219)
512.8925664

>  <Item Name> (219)
BMS 777607

>  <Catalog Number> (219)
S1561

>  <Synonyms> (219)
N/A

>  <Target> (219)
c-Met

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/BMS-777607.html

>  <CAS Number> (219)
1025720-94-8

>  <ALogP> (219)
3.517

>  <HBA_Count> (219)
5

>  <HBD_Count> (219)
2

>  <Num_RotatableBonds> (219)
7

>  <Name> (219)
BMS777607.cdx

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (220)
360

>  <Formula> (220)
C13H11N3O4

>  <MolWeight> (220)
273.24414

>  <Item Name> (220)
Pomalidomide

>  <Catalog Number> (220)
S1567

>  <Synonyms> (220)
CC-4047

>  <Target> (220)
TNF-alpha, COX

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

>  <CAS Number> (220)
19171-19-8

>  <ALogP> (220)
-0.65

>  <HBA_Count> (220)
4

>  <HBD_Count> (220)
2

>  <Num_RotatableBonds> (220)
1

>  <Name> (220)
ALVESCO (ciclesonide).cdx

$$$$
PD318088.cdx
csChFnd80/08021710302D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (221)
361

>  <Formula> (221)
C16H13BrF3IN2O4

>  <MolWeight> (221)
561.0890996

>  <Item Name> (221)
PD318088

>  <Catalog Number> (221)
S1568

>  <Synonyms> (221)
N/A

>  <Target> (221)
MEK

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/PD318088.html

>  <CAS Number> (221)
391210-00-7

>  <ALogP> (221)
3.327

>  <HBA_Count> (221)
2

>  <HBD_Count> (221)
4

>  <Num_RotatableBonds> (221)
7

>  <Name> (221)
PD318088.cdx

$$$$
KU-60019.cdx
csChFnd80/08021710302D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 25  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (222)
363

>  <Formula> (222)
C30H33N3O5S

>  <MolWeight> (222)
547.66512

>  <Item Name> (222)
KU-60019

>  <Catalog Number> (222)
S1570

>  <Synonyms> (222)
N/A

>  <Target> (222)
ATM

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (222)
925701-49-1

>  <ALogP> (222)
3.818

>  <HBA_Count> (222)
5

>  <HBD_Count> (222)
1

>  <Num_RotatableBonds> (222)
5

>  <Name> (222)
KU-60019.cdx

$$$$
Fasudil HCl.cdx
csChFnd80/08021710302D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (223)
365

>  <Formula> (223)
C14H18ClN3O2S

>  <MolWeight> (223)
327.82962

>  <Item Name> (223)
Fasudil HCl (HA-1077)

>  <Catalog Number> (223)
S1573

>  <Synonyms> (223)
AT-877

>  <Target> (223)
ROCK

>  <Form> (223)
Hydrochloride

>  <URL> (223)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (223)
105628-07-7

>  <ALogP> (223)
0.57

>  <HBA_Count> (223)
3

>  <HBD_Count> (223)
1

>  <Num_RotatableBonds> (223)
2

>  <Name> (223)
Fasudil HCl.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    7.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    7.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    7.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    6.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (224)
366

>  <Formula> (224)
C31H37N5O3

>  <MolWeight> (224)
527.65718

>  <Item Name> (224)
BIRB 796 (Doramapimod)

>  <Catalog Number> (224)
S1574

>  <Synonyms> (224)
N/A

>  <Target> (224)
p38 MAPK

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (224)
285983-48-4

>  <ALogP> (224)
5.907

>  <HBA_Count> (224)
4

>  <HBD_Count> (224)
2

>  <Num_RotatableBonds> (224)
8

>  <Name> (224)
BIRB 796 (Doramapimod).cdx

$$$$
RO4929097.cdx
csChFnd80/08021710302D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.4687    5.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    3.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    3.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5115    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    4.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195    4.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998    5.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8985    5.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9892    5.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2879    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    6.2818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7169    3.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9256    4.0597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2779    4.4220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993    6.9116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3516    7.2740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    6.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    6.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
>  <Mol_ID> (225)
367

>  <Formula> (225)
C22H20F5N3O3

>  <MolWeight> (225)
469.404516

>  <Item Name> (225)
RO4929097

>  <Catalog Number> (225)
S1575

>  <Synonyms> (225)
RO-4929097

>  <Target> (225)
Y-Secretase

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (225)
847925-91-1

>  <ALogP> (225)
3.184

>  <HBA_Count> (225)
3

>  <HBD_Count> (225)
3

>  <Num_RotatableBonds> (225)
6

>  <Name> (225)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    6.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    7.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    6.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8282    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2233    3.4976    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   16.9209    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9209    4.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 18  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (226)
368

>  <Formula> (226)
C26H21N3O2S

>  <MolWeight> (226)
439.52884

>  <Item Name> (226)
Tie2 kinase inhibitor

>  <Catalog Number> (226)
S1577

>  <Synonyms> (226)
N/A

>  <Target> (226)
Tie-2

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (226)
948557-43-5

>  <ALogP> (226)
4.57

>  <HBA_Count> (226)
4

>  <HBD_Count> (226)
1

>  <Num_RotatableBonds> (226)
5

>  <Name> (226)
Tie 2k inase inhibitor.cdx

$$$$

csChFnd80/08021710302D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (227)
374

>  <Formula> (227)
C27H30Cl2F2N6O

>  <MolWeight> (227)
563.4695064

>  <Item Name> (227)
NVP-BSK805 2HCl

>  <Catalog Number> (227)
S2686

>  <Synonyms> (227)
N/A

>  <Target> (227)
JAK

>  <Form> (227)
HCl

>  <URL> (227)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (227)
1092499-93-8 (free base)

>  <ALogP> (227)
3.92

>  <HBA_Count> (227)
4

>  <HBD_Count> (227)
1

>  <Num_RotatableBonds> (227)
5

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (228)
382

>  <Formula> (228)
C29H35NO2

>  <MolWeight> (228)
429.5937

>  <Item Name> (228)
Mifepristone (Mifeprex)

>  <Catalog Number> (228)
S2606

>  <Synonyms> (228)
RU-486, Mifegyne

>  <Target> (228)
Estrogen/progestogen Receptor

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

>  <CAS Number> (228)
84371-65-3

>  <ALogP> (228)
5.655

>  <HBA_Count> (228)
1

>  <HBD_Count> (228)
0

>  <Num_RotatableBonds> (228)
3

>  <Name> (228)
MIFEPREX (mifepristone).cdx

$$$$
FERNISONE (prednisone).cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (229)
388

>  <Formula> (229)
C21H26O5

>  <MolWeight> (229)
358.42814

>  <Item Name> (229)
Prednisone (Adasone)

>  <Catalog Number> (229)
S1622

>  <Synonyms> (229)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (229)
Glucocorticoid Receptor

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/Prednisone.html

>  <CAS Number> (229)
53-03-2

>  <ALogP> (229)
1.217

>  <HBA_Count> (229)
3

>  <HBD_Count> (229)
1

>  <Num_RotatableBonds> (229)
2

>  <Name> (229)
FERNISONE (prednisone).cdx

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (230)
393

>  <Formula> (230)
C24H31FO6

>  <MolWeight> (230)
434.4977432

>  <Item Name> (230)
Triamcinolone Acetonide

>  <Catalog Number> (230)
S1628

>  <Synonyms> (230)
Azmacort

>  <Target> (230)
Glucocorticoid Receptor

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

>  <CAS Number> (230)
76-25-5

>  <ALogP> (230)
1.157

>  <HBA_Count> (230)
4

>  <HBD_Count> (230)
2

>  <Num_RotatableBonds> (230)
2

>  <Name> (230)
ALLERNAZE (triamcinolone acetonide).cdx

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/08021710302D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (231)
396

>  <Formula> (231)
C5H4N4NaO+

>  <MolWeight> (231)
159.10123

>  <Item Name> (231)
Allopurinol Sodium (Aloprim)

>  <Catalog Number> (231)
S1631

>  <Synonyms> (231)
Lopurin, Zyloprim, Aloprim

>  <Target> (231)
Others

>  <Form> (231)
Sodium Salt

>  <URL> (231)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

>  <CAS Number> (231)
17795-21-0

>  <ALogP> (231)
-0.681

>  <HBA_Count> (231)
3

>  <HBD_Count> (231)
2

>  <Num_RotatableBonds> (231)
0

>  <Name> (231)
ALOPRIM (allopurinol sodium).cdx

$$$$
AT101.cdx
csChFnd80/08021710302D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (232)
407

>  <Formula> (232)
C32H34O10

>  <MolWeight> (232)
578.60636

>  <Item Name> (232)
AT101

>  <Catalog Number> (232)
S2812

>  <Synonyms> (232)
N/A

>  <Target> (232)
Bcl-2

>  <Form> (232)
acetic acid salt

>  <URL> (232)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (232)
866541-93-7

>  <ALogP> (232)
6.388

>  <HBA_Count> (232)
3

>  <HBD_Count> (232)
6

>  <Num_RotatableBonds> (232)
5

>  <Name> (232)
AT101.cdx

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/08021710302D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (233)
411

>  <Formula> (233)
C20H28O2

>  <MolWeight> (233)
300.43512

>  <Item Name> (233)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (233)
S1653

>  <Synonyms> (233)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (233)
Retinoid Receptor

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

>  <CAS Number> (233)
302-79-4

>  <ALogP> (233)
5.551

>  <HBA_Count> (233)
1

>  <HBD_Count> (233)
0

>  <Num_RotatableBonds> (233)
5

>  <Name> (233)
ATRALIN (tretinoin).cdx

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (234)
413

>  <Formula> (234)
C24H21F2NO3

>  <MolWeight> (234)
409.4252464

>  <Item Name> (234)
Ezetimibe (Zetia)

>  <Catalog Number> (234)
S1655

>  <Synonyms> (234)
Zetia, Ezetrol

>  <Target> (234)
Others

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

>  <CAS Number> (234)
163222-33-1

>  <ALogP> (234)
4.633

>  <HBA_Count> (234)
1

>  <HBD_Count> (234)
2

>  <Num_RotatableBonds> (234)
6

>  <Name> (234)
EZETIMIBE (ezetimibe).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (235)
416

>  <Formula> (235)
C18H22O2

>  <MolWeight> (235)
270.36608

>  <Item Name> (235)
Estrone

>  <Catalog Number> (235)
S1665

>  <Synonyms> (235)
Oestrone

>  <Target> (235)
Estrogen/progestogen Receptor

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (235)
53-16-7

>  <ALogP> (235)
3.938

>  <HBA_Count> (235)
1

>  <HBD_Count> (235)
1

>  <Num_RotatableBonds> (235)
0

>  <Name> (235)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/08021710302D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (236)
424

>  <Formula> (236)
C10H20N2S4

>  <MolWeight> (236)
296.5392

>  <Item Name> (236)
Disulfiram (Antabuse)

>  <Catalog Number> (236)
S1680

>  <Synonyms> (236)
Antabuse, Antabus

>  <Target> (236)
Dehydrogenase

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

>  <CAS Number> (236)
97-77-8

>  <ALogP> (236)
5.6

>  <HBA_Count> (236)
0

>  <HBD_Count> (236)
0

>  <Num_RotatableBonds> (236)
9

>  <Name> (236)
ANTABUSE (disulfiram).cdx

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (237)
428

>  <Formula> (237)
C22H28O5

>  <MolWeight> (237)
372.45472

>  <Item Name> (237)
Betapar (Meprednisone)

>  <Catalog Number> (237)
S1689

>  <Synonyms> (237)
Betanisona

>  <Target> (237)
Glucocorticoid Receptor

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

>  <CAS Number> (237)
1247-42-3

>  <ALogP> (237)
1.536

>  <HBA_Count> (237)
3

>  <HBD_Count> (237)
1

>  <Num_RotatableBonds> (237)
2

>  <Name> (237)
BETAPAR (meprednisone).cdx

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/08021710302D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (238)
431

>  <Formula> (238)
C6H14O6S2

>  <MolWeight> (238)
246.30176

>  <Item Name> (238)
Busulfan (Myleran, Busulfex)

>  <Catalog Number> (238)
S1692

>  <Synonyms> (238)
Myleran, Busulfex

>  <Target> (238)
NULL

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

>  <CAS Number> (238)
55-98-1

>  <ALogP> (238)
-0.289

>  <HBA_Count> (238)
2

>  <HBD_Count> (238)
0

>  <Num_RotatableBonds> (238)
7

>  <Name> (238)
BUSULFEX (busulfan).cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (239)
432

>  <Formula> (239)
C9H11F2N3O4

>  <MolWeight> (239)
263.1981464

>  <Item Name> (239)
Gemcitabine (Gemzar)

>  <Catalog Number> (239)
S1714

>  <Synonyms> (239)
Gemzar

>  <Target> (239)
Autophagy,DNA/RNA Synthesis

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (239)
95058-81-4

>  <ALogP> (239)
-1.394

>  <HBA_Count> (239)
3

>  <HBD_Count> (239)
3

>  <Num_RotatableBonds> (239)
2

>  <Name> (239)
GEMCITABINE (gemcitabine).cdx

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (240)
434

>  <Formula> (240)
C21H30O5

>  <MolWeight> (240)
362.4599

>  <Item Name> (240)
Hydrocortisone (Cortisol)

>  <Catalog Number> (240)
S1696

>  <Synonyms> (240)
Cortisol

>  <Target> (240)
Glucocorticoid Receptor

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/Hydrocortisone.html

>  <CAS Number> (240)
50-23-7

>  <ALogP> (240)
1.283

>  <HBA_Count> (240)
2

>  <HBD_Count> (240)
2

>  <Num_RotatableBonds> (240)
2

>  <Name> (240)
CETACORT (hydrocortisone).cdx

$$$$
estradiol.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (241)
441

>  <Formula> (241)
C18H24O2

>  <MolWeight> (241)
272.38196

>  <Item Name> (241)
Estradiol

>  <Catalog Number> (241)
S1709

>  <Synonyms> (241)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (241)
Estrogen/progestogen Receptor

>  <Form> (241)
Free Base

>  <URL> (241)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (241)
50-28-2

>  <ALogP> (241)
3.838

>  <HBA_Count> (241)
0

>  <HBD_Count> (241)
2

>  <Num_RotatableBonds> (241)
0

>  <Name> (241)
estradiol.cdx

$$$$
DCC-2036.cdx
csChFnd80/08021710302D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (242)
443

>  <Formula> (242)
C30H28FN7O3

>  <MolWeight> (242)
553.5868232

>  <Item Name> (242)
DCC-2036 (Rebastinib)

>  <Catalog Number> (242)
S2634

>  <Synonyms> (242)
N/A

>  <Target> (242)
Bcr-Abl

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (242)
1020172-07-9

>  <ALogP> (242)
5.14

>  <HBA_Count> (242)
6

>  <HBD_Count> (242)
3

>  <Num_RotatableBonds> (242)
7

>  <Name> (242)
DCC-2036.cdx

$$$$
IMURAN (azathioprine).cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (243)
449

>  <Formula> (243)
C9H7N7O2S

>  <MolWeight> (243)
277.26258

>  <Item Name> (243)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (243)
S1721

>  <Synonyms> (243)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (243)
Rho

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

>  <CAS Number> (243)
446-86-6

>  <ALogP> (243)
1.071

>  <HBA_Count> (243)
4

>  <HBD_Count> (243)
1

>  <Num_RotatableBonds> (243)
3

>  <Name> (243)
IMURAN (azathioprine).cdx

$$$$
Mesna.cdx
csChFnd80/08021710302D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (244)
456

>  <Formula> (244)
C2H5NaO3S2

>  <MolWeight> (244)
164.17907

>  <Item Name> (244)
Mesna (Uromitexan, Mesnex)

>  <Catalog Number> (244)
S1735

>  <Synonyms> (244)
Uromitexan, Mesnex

>  <Target> (244)
Others

>  <Form> (244)
Sodium Salt

>  <URL> (244)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

>  <CAS Number> (244)
19767-45-4

>  <ALogP> (244)
-2.227

>  <HBA_Count> (244)
0

>  <HBD_Count> (244)
0

>  <Num_RotatableBonds> (244)
2

>  <Name> (244)
Mesna.cdx

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/08021710302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (245)
473

>  <Formula> (245)
C10H11F3N2O5

>  <MolWeight> (245)
296.1999496

>  <Item Name> (245)
Trifluridine (Viroptic)

>  <Catalog Number> (245)
S1778

>  <Synonyms> (245)
Viroptic, Trifluorothymidine

>  <Target> (245)
NULL

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

>  <CAS Number> (245)
70-00-8

>  <ALogP> (245)
-0.782

>  <HBA_Count> (245)
3

>  <HBD_Count> (245)
3

>  <Num_RotatableBonds> (245)
3

>  <Name> (245)
TRIFLURIDINE (trifluridine).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (246)
474

>  <Formula> (246)
C8H12N4O5

>  <MolWeight> (246)
244.20468

>  <Item Name> (246)
Azacitidine (Vidaza)

>  <Catalog Number> (246)
S1782

>  <Synonyms> (246)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (246)
DNA/RNA Synthesis

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (246)
320-67-2

>  <ALogP> (246)
-2.505

>  <HBA_Count> (246)
4

>  <HBD_Count> (246)
4

>  <Num_RotatableBonds> (246)
2

>  <Name> (246)
VIDAZA (azacitidine).cdx

$$$$
VUMON (teniposide).cdx
csChFnd80/08021710302D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (247)
476

>  <Formula> (247)
C32H32O13S

>  <MolWeight> (247)
656.65368

>  <Item Name> (247)
Teniposide (Vumon)

>  <Catalog Number> (247)
S1787

>  <Synonyms> (247)
Vumon, VM-26, Vehem, NSC 122819

>  <Target> (247)
Topoisomerase

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/Teniposide(Vumon).html

>  <CAS Number> (247)
29767-20-2

>  <ALogP> (247)
2.516

>  <HBA_Count> (247)
10

>  <HBD_Count> (247)
3

>  <Num_RotatableBonds> (247)
6

>  <Name> (247)
VUMON (teniposide).cdx

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (248)
478

>  <Formula> (248)
C25H38O5

>  <MolWeight> (248)
418.56622

>  <Item Name> (248)
Simvastatin (Zocor)

>  <Catalog Number> (248)
S1792

>  <Synonyms> (248)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (248)
HMG-CoA Reductase

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (248)
79902-63-9

>  <ALogP> (248)
4.634

>  <HBA_Count> (248)
4

>  <HBD_Count> (248)
1

>  <Num_RotatableBonds> (248)
7

>  <Name> (248)
ZOCOR (simvastatin).cdx

$$$$
RANEXA (ranolazine).cdx
csChFnd80/08021710302D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (249)
481

>  <Formula> (249)
C24H33N3O4

>  <MolWeight> (249)
427.53652

>  <Item Name> (249)
Ranolazine (Ranexa)

>  <Catalog Number> (249)
S1799

>  <Synonyms> (249)
Ranexa

>  <Target> (249)
Calcium Channel

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

>  <CAS Number> (249)
95635-55-5

>  <ALogP> (249)
2.991

>  <HBA_Count> (249)
3

>  <HBD_Count> (249)
2

>  <Num_RotatableBonds> (249)
9

>  <Name> (249)
RANEXA (ranolazine).cdx

$$$$
CEENU (lomustine).cdx
csChFnd80/08021710302D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (250)
492

>  <Formula> (250)
C9H16ClN3O2

>  <MolWeight> (250)
233.69524

>  <Item Name> (250)
Lomustine (CeeNU)

>  <Catalog Number> (250)
S1840

>  <Synonyms> (250)
CCNU

>  <Target> (250)
DNA/RNA Synthesis

>  <Form> (250)
Free Base

>  <URL> (250)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

>  <CAS Number> (250)
13010-47-4

>  <ALogP> (250)
2.394

>  <HBA_Count> (250)
2

>  <HBD_Count> (250)
1

>  <Num_RotatableBonds> (250)
4

>  <Name> (250)
CEENU (lomustine).cdx

$$$$
cimetidine.cdx
csChFnd80/08021710302D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (251)
494

>  <Formula> (251)
C10H16N6S

>  <MolWeight> (251)
252.33924

>  <Item Name> (251)
Cimetidine (Tagamet)

>  <Catalog Number> (251)
S1845

>  <Synonyms> (251)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (251)
NULL

>  <Form> (251)
Free Base

>  <URL> (251)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (251)
51481-61-9

>  <ALogP> (251)
0.007

>  <HBA_Count> (251)
2

>  <HBD_Count> (251)
3

>  <Num_RotatableBonds> (251)
7

>  <Name> (251)
cimetidine.cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/08021710302D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (252)
507

>  <Formula> (252)
C32H37NO8

>  <MolWeight> (252)
563.63808

>  <Item Name> (252)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (252)
S1972

>  <Synonyms> (252)
Istubal

>  <Target> (252)
Estrogen/progestogen Receptor

>  <Form> (252)
Citrate

>  <URL> (252)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (252)
54965-24-1

>  <ALogP> (252)
1.966

>  <HBA_Count> (252)
4

>  <HBD_Count> (252)
0

>  <Num_RotatableBonds> (252)
13

>  <Name> (252)
Nolvadex (Tamoxifen Citrate).cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4493    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774    3.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    2.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    3.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 11  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (253)
511

>  <Formula> (253)
C29H41F2N5O

>  <MolWeight> (253)
513.6655464

>  <Item Name> (253)
Maraviroc

>  <Catalog Number> (253)
S2003

>  <Synonyms> (253)
UK-427857, Celsentri

>  <Target> (253)
CCR5

>  <Form> (253)
Free Base

>  <URL> (253)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (253)
376348-65-1

>  <ALogP> (253)
3.921

>  <HBA_Count> (253)
3

>  <HBD_Count> (253)
1

>  <Num_RotatableBonds> (253)
8

>  <Name> (253)
untitled.cdx

$$$$
Silibinin.cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (254)
517

>  <Formula> (254)
C25H22O10

>  <MolWeight> (254)
482.43618

>  <Item Name> (254)
Silibinin (Silybin)

>  <Catalog Number> (254)
S2357

>  <Synonyms> (254)
Silybin

>  <Target> (254)
Others

>  <Form> (254)
Free Base

>  <URL> (254)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (254)
22888-70-6

>  <ALogP> (254)
2.592

>  <HBA_Count> (254)
5

>  <HBD_Count> (254)
5

>  <Num_RotatableBonds> (254)
4

>  <Name> (254)
Silibinin.cdx

$$$$
Ursolic acid.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 18 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
  2 32  1  1  0  0  0
  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (255)
525

>  <Formula> (255)
C30H48O3

>  <MolWeight> (255)
456.70032

>  <Item Name> (255)
Ursolic acid (Malol)

>  <Catalog Number> (255)
S2370

>  <Synonyms> (255)
Malol, Prunol, Urson

>  <Target> (255)
Others

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

>  <CAS Number> (255)
77-52-1

>  <ALogP> (255)
6.327

>  <HBA_Count> (255)
1

>  <HBD_Count> (255)
1

>  <Num_RotatableBonds> (255)
1

>  <Name> (255)
Ursolic acid.cdx

$$$$
Aloin.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (256)
530

>  <Formula> (256)
C21H22O9

>  <MolWeight> (256)
418.39398

>  <Item Name> (256)
Aloin (Barbaloin)

>  <Catalog Number> (256)
S2375

>  <Synonyms> (256)
Barbaloin

>  <Target> (256)
Tyrosinase

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

>  <CAS Number> (256)
1415-73-2

>  <ALogP> (256)
-0.404

>  <HBA_Count> (256)
2

>  <HBD_Count> (256)
7

>  <Num_RotatableBonds> (256)
3

>  <Name> (256)
Aloin.cdx

$$$$
Dioscin.cdx
csChFnd80/08021710302D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    9.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699   11.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   10.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3014   11.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8673   12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7210   13.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4420   14.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699   12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061    4.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    2.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1074    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    5.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   13.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9390   12.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1142    9.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 32  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  1  0  0  0
 38 41  1  1  0  0  0
 27 42  1  1  0  0  0
 24 43  1  1  0  0  0
 19 44  1  1  0  0  0
 14 45  1  1  0  0  0
  6 46  1  1  0  0  0
  1 47  1  1  0  0  0
  3 48  1  1  0  0  0
  5 49  1  1  0  0  0
 11 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 52 57  1  1  0  0  0
 53 58  1  1  0  0  0
 55 59  1  1  0  0  0
 51 60  1  1  0  0  0
  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
 12 63  1  6  0  0  0
 25 64  1  6  0  0  0
 26 65  1  6  0  0  0
 35 66  1  6  0  0  0
 32 67  1  6  0  0  0
 31 68  1  6  0  0  0
 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (257)
533

>  <Formula> (257)
C45H72O16

>  <MolWeight> (257)
869.04358

>  <Item Name> (257)
Dioscin (Collettiside III)

>  <Catalog Number> (257)
S2379

>  <Synonyms> (257)
Collettiside III, CCRIS 4123

>  <Target> (257)
Others

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

>  <CAS Number> (257)
19057-60-4

>  <ALogP> (257)
1.169

>  <HBA_Count> (257)
8

>  <HBD_Count> (257)
8

>  <Num_RotatableBonds> (257)
7

>  <Name> (257)
Dioscin.cdx

$$$$
Indirubin.cdx
csChFnd80/08021710302D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (258)
539

>  <Formula> (258)
C16H10N2O2

>  <MolWeight> (258)
262.2628

>  <Item Name> (258)
Indirubin

>  <Catalog Number> (258)
S2386

>  <Synonyms> (258)
N/A

>  <Target> (258)
GSK-3

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (258)
479-41-4

>  <ALogP> (258)
1.876

>  <HBA_Count> (258)
2

>  <HBD_Count> (258)
2

>  <Num_RotatableBonds> (258)
0

>  <Name> (258)
Indirubin.cdx

$$$$
Quercetin.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (259)
543

>  <Formula> (259)
C15H10O7

>  <MolWeight> (259)
302.2357

>  <Item Name> (259)
Quercetin (Sophoretin)

>  <Catalog Number> (259)
S2391

>  <Synonyms> (259)
Meletin, Quercetine

>  <Target> (259)
PI3K, PKC, Src, Sirtuin

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (259)
117-39-5

>  <ALogP> (259)
1.63

>  <HBA_Count> (259)
2

>  <HBD_Count> (259)
5

>  <Num_RotatableBonds> (259)
1

>  <Name> (259)
Quercetin.cdx

$$$$
E7080.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    5.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    6.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    8.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    8.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8659    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8766    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0741    1.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4954    1.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    3.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9055    4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
>  <Mol_ID> (260)
559

>  <Formula> (260)
C21H19ClN4O4

>  <MolWeight> (260)
426.85296

>  <Item Name> (260)
E7080 (Lenvatinib)

>  <Catalog Number> (260)
S1164

>  <Synonyms> (260)
N/A

>  <Target> (260)
VEGFR

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/E7080.html

>  <CAS Number> (260)
417716-92-8

>  <ALogP> (260)
2.832

>  <HBA_Count> (260)
5

>  <HBD_Count> (260)
3

>  <Num_RotatableBonds> (260)
6

>  <Name> (260)
E7080.cdx

$$$$
Dexamethasone acetate.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (261)
562

>  <Formula> (261)
C24H31FO6

>  <MolWeight> (261)
434.4977432

>  <Item Name> (261)
Dexamethasone acetate

>  <Catalog Number> (261)
S3124

>  <Synonyms> (261)
N/A

>  <Target> (261)
IL Receptor,Autophagy

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/dexamethasone-acetate.html

>  <CAS Number> (261)
1177-87-3

>  <ALogP> (261)
2.087

>  <HBA_Count> (261)
4

>  <HBD_Count> (261)
1

>  <Num_RotatableBonds> (261)
4

>  <Name> (261)
Dexamethasone acetate.cdx

$$$$
LDE225.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0781    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  1  0  0  0
  9 14  1  1  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (262)
571

>  <Formula> (262)
C26H26F3N3O3

>  <MolWeight> (262)
485.4981496

>  <Item Name> (262)
LDE225 (NVP-LDE225, Erismodegib)

>  <Catalog Number> (262)
S2151

>  <Synonyms> (262)
N/A

>  <Target> (262)
Smoothened

>  <Form> (262)
Free Base

>  <URL> (262)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (262)
956697-53-3

>  <ALogP> (262)
6.732

>  <HBA_Count> (262)
4

>  <HBD_Count> (262)
1

>  <Num_RotatableBonds> (262)
6

>  <Name> (262)
LDE225.cdx

$$$$
KW2449.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    5.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    5.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    5.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2316    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651    5.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6627    2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0321    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (263)
574

>  <Formula> (263)
C20H20N4O

>  <MolWeight> (263)
332.399

>  <Item Name> (263)
KW 2449

>  <Catalog Number> (263)
S2158

>  <Synonyms> (263)
N/A

>  <Target> (263)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/KW-2449.html

>  <CAS Number> (263)
1000669-72-6

>  <ALogP> (263)
2.723

>  <HBA_Count> (263)
2

>  <HBD_Count> (263)
2

>  <Num_RotatableBonds> (263)
3

>  <Name> (263)
KW2449.cdx

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/08021710302D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    4.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    4.5137    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7958    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (264)
578

>  <Formula> (264)
C7H17Cl2N2O3P

>  <MolWeight> (264)
279.101241

>  <Item Name> (264)
Cyclophosphamide monohydrate

>  <Catalog Number> (264)
S2057

>  <Synonyms> (264)
N/A

>  <Target> (264)
DNA alkylator

>  <Form> (264)
Monohydrate

>  <URL> (264)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

>  <CAS Number> (264)
6055-19-2

>  <ALogP> (264)
-0.063

>  <HBA_Count> (264)
2

>  <HBD_Count> (264)
1

>  <Num_RotatableBonds> (264)
5

>  <Name> (264)
Cyclophosphamide monohydrate.cdx

$$$$
AG14361.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    5.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    9.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    8.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    6.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   10.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    9.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (265)
579

>  <Formula> (265)
C19H20N4O

>  <MolWeight> (265)
320.3883

>  <Item Name> (265)
AG14361

>  <Catalog Number> (265)
S2178

>  <Synonyms> (265)
N/A

>  <Target> (265)
PARP

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/AG14361.html

>  <CAS Number> (265)
328543-09-5

>  <ALogP> (265)
2.576

>  <HBA_Count> (265)
2

>  <HBD_Count> (265)
1

>  <Num_RotatableBonds> (265)
3

>  <Name> (265)
AG14361.cdx

$$$$
LY2784544.cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0197    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    5.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    7.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   10.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   10.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (266)
580

>  <Formula> (266)
C23H25ClFN7O

>  <MolWeight> (266)
469.9423032

>  <Item Name> (266)
Gandotinib (LY2784544)

>  <Catalog Number> (266)
S2179

>  <Synonyms> (266)
N/A

>  <Target> (266)
JAK

>  <Form> (266)
Free Base

>  <URL> (266)
http://www.selleckchem.com/products/LY2784544.html

>  <CAS Number> (266)
1229236-86-5

>  <ALogP> (266)
3.938

>  <HBA_Count> (266)
4

>  <HBD_Count> (266)
2

>  <Num_RotatableBonds> (266)
6

>  <Name> (266)
LY2784544.cdx

$$$$
MLN2238.cdx
csChFnd80/08021710302D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (267)
581

>  <Formula> (267)
C14H19BCl2N2O4

>  <MolWeight> (267)
361.02866

>  <Item Name> (267)
Ixazomib (MLN2238)

>  <Catalog Number> (267)
S2180

>  <Synonyms> (267)
N/A

>  <Target> (267)
Proteasome

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (267)
1072833-77-2

>  <ALogP> (267)
3.344

>  <HBA_Count> (267)
2

>  <HBD_Count> (267)
2

>  <Num_RotatableBonds> (267)
7

>  <Name> (267)
MLN2238.cdx

$$$$
MLN9708.cdx
csChFnd80/08021710302D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (268)
585

>  <Formula> (268)
C20H23BCl2N2O9

>  <MolWeight> (268)
517.12162

>  <Item Name> (268)
MLN9708

>  <Catalog Number> (268)
S2181

>  <Synonyms> (268)
N/A

>  <Target> (268)
Proteasome

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/MLN9708.html

>  <CAS Number> (268)
1201902-80-8

>  <ALogP> (268)
3.497

>  <HBA_Count> (268)
7

>  <HBD_Count> (268)
2

>  <Num_RotatableBonds> (268)
10

>  <Name> (268)
MLN9708.cdx

$$$$
Avasimibe.cdx
csChFnd80/08021710302D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
M  END
>  <Mol_ID> (269)
588

>  <Formula> (269)
C29H43NO4S

>  <MolWeight> (269)
501.72102

>  <Item Name> (269)
Avasimibe (CI-1011)

>  <Catalog Number> (269)
S2187

>  <Synonyms> (269)
CI-1011

>  <Target> (269)
P450

>  <Form> (269)
Free Base

>  <URL> (269)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

>  <CAS Number> (269)
166518-60-1

>  <ALogP> (269)
8.227

>  <HBA_Count> (269)
2

>  <HBD_Count> (269)
1

>  <Num_RotatableBonds> (269)
10

>  <Name> (269)
Avasimibe.cdx

$$$$
AZD8931.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.6827    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  2  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 14 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (270)
589

>  <Formula> (270)
C23H25ClFN5O3

>  <MolWeight> (270)
473.9277032

>  <Item Name> (270)
AZD8931

>  <Catalog Number> (270)
S2192

>  <Synonyms> (270)
N/A

>  <Target> (270)
EGFR, HER2

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/AZD8931.html

>  <CAS Number> (270)
848942-61-0

>  <ALogP> (270)
3.485

>  <HBA_Count> (270)
5

>  <HBD_Count> (270)
2

>  <Num_RotatableBonds> (270)
7

>  <Name> (270)
AZD8931.cdx

$$$$
GSK 461364.cdx
csChFnd80/08021710302D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    7.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    8.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588    6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4206    5.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117    7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    7.8811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    7.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1320    9.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    6.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3541    4.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    3.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5583    3.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4239    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3607    0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7301    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2259    2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6571    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0217    4.3192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7235    5.0660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194    5.3815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (271)
590

>  <Formula> (271)
C27H28F3N5O2S

>  <MolWeight> (271)
543.6037296

>  <Item Name> (271)
GSK461364

>  <Catalog Number> (271)
S2193

>  <Synonyms> (271)
N/A

>  <Target> (271)
PLK

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/GSK461364.html

>  <CAS Number> (271)
929095-18-1

>  <ALogP> (271)
5.125

>  <HBA_Count> (271)
3

>  <HBD_Count> (271)
1

>  <Num_RotatableBonds> (271)
8

>  <Name> (271)
GSK 461364.cdx

$$$$
R406.cdx
csChFnd80/08021710302D

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.0580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196    5.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4288    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6412    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7312    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1288    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (272)
591

>  <Formula> (272)
C28H29FN6O8S

>  <MolWeight> (272)
628.6286632

>  <Item Name> (272)
R406

>  <Catalog Number> (272)
S2194

>  <Synonyms> (272)
N/A

>  <Target> (272)
Syk, Flt

>  <Form> (272)
Besylate

>  <URL> (272)
http://www.selleckchem.com/products/R406.html

>  <CAS Number> (272)
841290-81-1

>  <ALogP> (272)
5.044

>  <HBA_Count> (272)
8

>  <HBD_Count> (272)
3

>  <Num_RotatableBonds> (272)
8

>  <Name> (272)
R406.cdx

$$$$
CYT997.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 10  1  0  0  0  0
  9 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (273)
592

>  <Formula> (273)
C24H30N6O2

>  <MolWeight> (273)
434.534

>  <Item Name> (273)
CYT997

>  <Catalog Number> (273)
S2195

>  <Synonyms> (273)
N/A

>  <Target> (273)
Microtubule Associated

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/CYT997.html

>  <CAS Number> (273)
917111-44-5

>  <ALogP> (273)
3.744

>  <HBA_Count> (273)
5

>  <HBD_Count> (273)
3

>  <Num_RotatableBonds> (273)
9

>  <Name> (273)
CYT997.cdx

$$$$
SGI 1776 free base.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    8.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3288    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0676    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3991    1.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362    0.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (274)
593

>  <Formula> (274)
C20H22F3N5O

>  <MolWeight> (274)
405.4167896

>  <Item Name> (274)
SGI-1776 free base

>  <Catalog Number> (274)
S2198

>  <Synonyms> (274)
N/A

>  <Target> (274)
Pim

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/SGI-1776.html

>  <CAS Number> (274)
1025065-69-3

>  <ALogP> (274)
5.206

>  <HBA_Count> (274)
3

>  <HBD_Count> (274)
1

>  <Num_RotatableBonds> (274)
6

>  <Name> (274)
SGI 1776 free base.cdx

$$$$
BMS817378.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   11.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (275)
594

>  <Formula> (275)
C23H15ClF2N4O3

>  <MolWeight> (275)
468.8400064

>  <Item Name> (275)
BMS 794833

>  <Catalog Number> (275)
S2201

>  <Synonyms> (275)
BMS794833

>  <Target> (275)
c-Met, VEGFR

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/BMS-794833.html

>  <CAS Number> (275)
1174046-72-0

>  <ALogP> (275)
2.85

>  <HBA_Count> (275)
4

>  <HBD_Count> (275)
3

>  <Num_RotatableBonds> (275)
5

>  <Name> (275)
BMS817378.cdx

$$$$
NVP-BHG712.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    6.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4743    7.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (276)
595

>  <Formula> (276)
C26H20F3N7O

>  <MolWeight> (276)
503.4785096

>  <Item Name> (276)
NVP-BHG712

>  <Catalog Number> (276)
S2202

>  <Synonyms> (276)
N/A

>  <Target> (276)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/NVP-BHG712.html

>  <CAS Number> (276)
940310-85-0

>  <ALogP> (276)
4.871

>  <HBA_Count> (276)
5

>  <HBD_Count> (276)
2

>  <Num_RotatableBonds> (276)
6

>  <Name> (276)
NVP-BHG712.cdx

$$$$
OSI 420.cdx
csChFnd80/08021710302D

 29 30  0  0  0  0  0  0  0  0999 V2000
    8.4828    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  3  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <Mol_ID> (277)
596

>  <Formula> (277)
C21H22ClN3O4

>  <MolWeight> (277)
415.87008

>  <Item Name> (277)
OSI-420 (Desmethyl Erlotinib)

>  <Catalog Number> (277)
S2205

>  <Synonyms> (277)
CP-473420

>  <Target> (277)
EGFR

>  <Form> (277)
Hydrochloride

>  <URL> (277)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

>  <CAS Number> (277)
183320-51-6

>  <ALogP> (277)
4.283

>  <HBA_Count> (277)
5

>  <HBD_Count> (277)
2

>  <Num_RotatableBonds> (277)
9

>  <Name> (277)
OSI 420.cdx

$$$$
Formestane.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
 17 20  2  0  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (278)
598

>  <Formula> (278)
C19H26O3

>  <MolWeight> (278)
302.40794

>  <Item Name> (278)
Formestane

>  <Catalog Number> (278)
S2208

>  <Synonyms> (278)
Lentaron(R), 17-dione, CGP-32349, NSC 282175

>  <Target> (278)
Aromatase

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/Formestane.html

>  <CAS Number> (278)
566-48-3

>  <ALogP> (278)
3.036

>  <HBA_Count> (278)
2

>  <HBD_Count> (278)
1

>  <Num_RotatableBonds> (278)
0

>  <Name> (278)
Formestane.cdx

$$$$
DAPT.cdx
csChFnd80/08021710302D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3116    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (279)
600

>  <Formula> (279)
C23H26F2N2O4

>  <MolWeight> (279)
432.4603464

>  <Item Name> (279)
DAPT (GSI-IX)

>  <Catalog Number> (279)
S2215

>  <Synonyms> (279)
GSI-IX

>  <Target> (279)
Gamma-secretase, Beta Amyloid

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (279)
208255-80-5

>  <ALogP> (279)
3.385

>  <HBA_Count> (279)
4

>  <HBD_Count> (279)
2

>  <Num_RotatableBonds> (279)
9

>  <Name> (279)
DAPT.cdx

$$$$
Mubritinib.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451    7.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9049    8.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4743    9.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6514   11.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   10.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897    9.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189   12.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6064   12.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1738   13.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5613   13.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288   15.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4982   15.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445   16.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3656   17.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4288   16.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
>  <Mol_ID> (280)
601

>  <Formula> (280)
C25H23F3N4O2

>  <MolWeight> (280)
468.4709296

>  <Item Name> (280)
Mubritinib (TAK 165)

>  <Catalog Number> (280)
S2216

>  <Synonyms> (280)
TAK 165, TAK165

>  <Target> (280)
HER2

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (280)
366017-09-6

>  <ALogP> (280)
5.844

>  <HBA_Count> (280)
5

>  <HBD_Count> (280)
0

>  <Num_RotatableBonds> (280)
11

>  <Name> (280)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/08021710302D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    4.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    4.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573    6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9036    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015    5.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5804    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7268    7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284    9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    4.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7518    1.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0545    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (281)
602

>  <Formula> (281)
C33H45ClN4O9

>  <MolWeight> (281)
677.1848

>  <Item Name> (281)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (281)
S2217

>  <Synonyms> (281)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (281)
Topoisomerase

>  <Form> (281)
HCl & trihydrate

>  <URL> (281)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (281)
136572-09-3

>  <ALogP> (281)
3.446

>  <HBA_Count> (281)
6

>  <HBD_Count> (281)
0

>  <Num_RotatableBonds> (281)
5

>  <Name> (281)
irinotecan.cdx

$$$$
PP442.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    6.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    7.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   11.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (282)
603

>  <Formula> (282)
C16H16N6O

>  <MolWeight> (282)
308.33784

>  <Item Name> (282)
Torkinib (PP242)

>  <Catalog Number> (282)
S2218

>  <Synonyms> (282)
TORKinib

>  <Target> (282)
mTOR

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (282)
1092351-67-1

>  <ALogP> (282)
2.908

>  <HBA_Count> (282)
3

>  <HBD_Count> (282)
3

>  <Num_RotatableBonds> (282)
2

>  <Name> (282)
PP442.cdx

$$$$
CYT 387.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (283)
604

>  <Formula> (283)
C23H22N6O2

>  <MolWeight> (283)
414.45978

>  <Item Name> (283)
Momelotinib (CYT387)

>  <Catalog Number> (283)
S2219

>  <Synonyms> (283)
CYT 11387

>  <Target> (283)
JAK

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (283)
1056634-68-4

>  <ALogP> (283)
2.857

>  <HBA_Count> (283)
4

>  <HBD_Count> (283)
2

>  <Num_RotatableBonds> (283)
6

>  <Name> (283)
CYT 387.cdx

$$$$
SB 590885.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.2427    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    4.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052    5.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    9.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    7.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1946    4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878    4.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3852    5.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7753    5.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5727    6.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9628    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9799    8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (284)
605

>  <Formula> (284)
C27H27N5O2

>  <MolWeight> (284)
453.53558

>  <Item Name> (284)
SB590885

>  <Catalog Number> (284)
S2220

>  <Synonyms> (284)
GSK2118436

>  <Target> (284)
Raf

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/SB590885.html

>  <CAS Number> (284)
405554-55-4

>  <ALogP> (284)
4.503

>  <HBA_Count> (284)
4

>  <HBD_Count> (284)
1

>  <Num_RotatableBonds> (284)
7

>  <Name> (284)
SB 590885.cdx

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (285)
606

>  <Formula> (285)
C22H18O11

>  <MolWeight> (285)
458.37172

>  <Item Name> (285)
(-)-Epigallocatechin gallate

>  <Catalog Number> (285)
S2250

>  <Synonyms> (285)
EGCG

>  <Target> (285)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (285)
989-51-5

>  <ALogP> (285)
3.097

>  <HBA_Count> (285)
3

>  <HBD_Count> (285)
8

>  <Num_RotatableBonds> (285)
4

>  <Name> (285)
(-)-Epigallocatechin gallate.cdx

$$$$
Andrographolide.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (286)
612

>  <Formula> (286)
C20H30O5

>  <MolWeight> (286)
350.4492

>  <Item Name> (286)
Andrographolide

>  <Catalog Number> (286)
S2261

>  <Synonyms> (286)
N/A

>  <Target> (286)
NF-¦ÊB

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/Andrographolide.html

>  <CAS Number> (286)
5508-58-7

>  <ALogP> (286)
2.056

>  <HBA_Count> (286)
2

>  <HBD_Count> (286)
3

>  <Num_RotatableBonds> (286)
3

>  <Name> (286)
Andrographolide.cdx

$$$$
Cyclosporin A.cdx
csChFnd80/08021710302D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (287)
632

>  <Formula> (287)
C62H111N11O12

>  <MolWeight> (287)
1202.61124

>  <Item Name> (287)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (287)
S2286

>  <Synonyms> (287)
Cyclosporine A

>  <Target> (287)
phosphatase

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (287)
59865-13-3

>  <ALogP> (287)
4.333

>  <HBA_Count> (287)
11

>  <HBD_Count> (287)
5

>  <Num_RotatableBonds> (287)
15

>  <Name> (287)
Cyclosporin A.cdx

$$$$
Emodin.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (288)
635

>  <Formula> (288)
C15H10O5

>  <MolWeight> (288)
270.2369

>  <Item Name> (288)
Emodin

>  <Catalog Number> (288)
S2295

>  <Synonyms> (288)
N/A

>  <Target> (288)
Dehydrogenase

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/Emodin.html

>  <CAS Number> (288)
518-82-1

>  <ALogP> (288)
2.568

>  <HBA_Count> (288)
2

>  <HBD_Count> (288)
3

>  <Num_RotatableBonds> (288)
0

>  <Name> (288)
Emodin.cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/08021710302D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (289)
637

>  <Formula> (289)
C20H16N2O5

>  <MolWeight> (289)
364.35144

>  <Item Name> (289)
10-Hydroxycamptothecin

>  <Catalog Number> (289)
S2423

>  <Synonyms> (289)
N/A

>  <Target> (289)
Topoisomerase

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (289)
19685-09-7

>  <ALogP> (289)
1.504

>  <HBA_Count> (289)
4

>  <HBD_Count> (289)
1

>  <Num_RotatableBonds> (289)
1

>  <Name> (289)
10-Hydroxycamptothecin.cdx

$$$$
Formononetin.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (290)
639

>  <Formula> (290)
C16H12O4

>  <MolWeight> (290)
268.26408

>  <Item Name> (290)
Formononetin (Formononetol)

>  <Catalog Number> (290)
S2299

>  <Synonyms> (290)
Biochanin B, Formononetol

>  <Target> (290)
Others

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

>  <CAS Number> (290)
485-72-3

>  <ALogP> (290)
2.608

>  <HBA_Count> (290)
3

>  <HBD_Count> (290)
1

>  <Num_RotatableBonds> (290)
2

>  <Name> (290)
Formononetin.cdx

$$$$
Hesperidin.cdx
csChFnd80/08021710302D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (291)
646

>  <Formula> (291)
C28H34O15

>  <MolWeight> (291)
610.56056

>  <Item Name> (291)
Hesperidin

>  <Catalog Number> (291)
S2309

>  <Synonyms> (291)
N/A

>  <Target> (291)
NULL

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/Hesperidin.html

>  <CAS Number> (291)
520-26-3

>  <ALogP> (291)
-0.431

>  <HBA_Count> (291)
7

>  <HBD_Count> (291)
8

>  <Num_RotatableBonds> (291)
7

>  <Name> (291)
Hesperidin.cdx

$$$$
Honokiol.cdx
csChFnd80/08021710302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (292)
647

>  <Formula> (292)
C18H18O2

>  <MolWeight> (292)
266.33432

>  <Item Name> (292)
Honokiol

>  <Catalog Number> (292)
S2310

>  <Synonyms> (292)
N/A

>  <Target> (292)
Akt, MEK

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (292)
35354-74-6

>  <ALogP> (292)
4.88

>  <HBA_Count> (292)
0

>  <HBD_Count> (292)
2

>  <Num_RotatableBonds> (292)
5

>  <Name> (292)
Honokiol.cdx

$$$$
Kaempferol.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (293)
651

>  <Formula> (293)
C15H10O6

>  <MolWeight> (293)
286.2363

>  <Item Name> (293)
Kaempferol

>  <Catalog Number> (293)
S2314

>  <Synonyms> (293)
N/A

>  <Target> (293)
Others

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/Kaempferol.html

>  <CAS Number> (293)
520-18-3

>  <ALogP> (293)
1.872

>  <HBA_Count> (293)
2

>  <HBD_Count> (293)
4

>  <Num_RotatableBonds> (293)
1

>  <Name> (293)
Kaempferol.cdx

$$$$
Luteolin.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (294)
654

>  <Formula> (294)
C15H10O6

>  <MolWeight> (294)
286.2363

>  <Item Name> (294)
Luteolin

>  <Catalog Number> (294)
S2320

>  <Synonyms> (294)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (294)
PDE

>  <Form> (294)
Free Base

>  <URL> (294)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (294)
491-70-3

>  <ALogP> (294)
2.168

>  <HBA_Count> (294)
2

>  <HBD_Count> (294)
4

>  <Num_RotatableBonds> (294)
1

>  <Name> (294)
Luteolin.cdx

$$$$
matrine.cdx
csChFnd80/08021710302D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (295)
656

>  <Formula> (295)
C15H24N2O

>  <MolWeight> (295)
248.36386

>  <Item Name> (295)
Matrine ((+)-Matrine)

>  <Catalog Number> (295)
S2322

>  <Synonyms> (295)
(+)-Matrine

>  <Target> (295)
Opioid Receptor

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (295)
519-02-8

>  <ALogP> (295)
1.417

>  <HBA_Count> (295)
1

>  <HBD_Count> (295)
0

>  <Num_RotatableBonds> (295)
0

>  <Name> (295)
matrine.cdx

$$$$
Nobiletin.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (296)
664

>  <Formula> (296)
C21H22O8

>  <MolWeight> (296)
402.39458

>  <Item Name> (296)
Nobiletin (Hexamethoxyflavone)

>  <Catalog Number> (296)
S2333

>  <Synonyms> (296)
N/A

>  <Target> (296)
MMP

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

>  <CAS Number> (296)
478-01-3

>  <ALogP> (296)
3.038

>  <HBA_Count> (296)
8

>  <HBD_Count> (296)
0

>  <Num_RotatableBonds> (296)
7

>  <Name> (296)
Nobiletin.cdx

$$$$
Oleanolic Acid.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (297)
665

>  <Formula> (297)
C30H48O3

>  <MolWeight> (297)
456.70032

>  <Item Name> (297)
Oleanolic Acid (Caryophyllin)

>  <Catalog Number> (297)
S2334

>  <Synonyms> (297)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B

>  <Target> (297)
Antifection

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

>  <CAS Number> (297)
508-02-1

>  <ALogP> (297)
6.282

>  <HBA_Count> (297)
1

>  <HBD_Count> (297)
1

>  <Num_RotatableBonds> (297)
1

>  <Name> (297)
Oleanolic Acid.cdx

$$$$
OROTIC ACID.cdx
csChFnd80/08021710302D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (298)
666

>  <Formula> (298)
C5H4N2O4

>  <MolWeight> (298)
156.09626

>  <Item Name> (298)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (298)
S2336

>  <Synonyms> (298)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (298)
Others

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (298)
65-86-1

>  <ALogP> (298)
-1.152

>  <HBA_Count> (298)
3

>  <HBD_Count> (298)
2

>  <Num_RotatableBonds> (298)
1

>  <Name> (298)
OROTIC ACID.cdx

$$$$
Osthole.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (299)
667

>  <Formula> (299)
C15H16O3

>  <MolWeight> (299)
244.28574

>  <Item Name> (299)
Osthole (Osthol)

>  <Catalog Number> (299)
S2337

>  <Synonyms> (299)
Osthol, Ostole, Ostol

>  <Target> (299)
Others

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/Osthole(Osthol).html

>  <CAS Number> (299)
484-12-8

>  <ALogP> (299)
3.74

>  <HBA_Count> (299)
3

>  <HBD_Count> (299)
0

>  <Num_RotatableBonds> (299)
3

>  <Name> (299)
Osthole.cdx

$$$$
Parthenolide.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (300)
670

>  <Formula> (300)
C15H20O3

>  <MolWeight> (300)
248.3175

>  <Item Name> (300)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (300)
S2341

>  <Synonyms> (300)
N/A

>  <Target> (300)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (300)
20554-84-1

>  <ALogP> (300)
2.923

>  <HBA_Count> (300)
3

>  <HBD_Count> (300)
0

>  <Num_RotatableBonds> (300)
0

>  <Name> (300)
Parthenolide.cdx

$$$$
Phloretin.cdx
csChFnd80/08021710302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (301)
671

>  <Formula> (301)
C15H14O5

>  <MolWeight> (301)
274.26866

>  <Item Name> (301)
Phloretin 

>  <Catalog Number> (301)
S2342

>  <Synonyms> (301)
Dihydronaringenin, Phloretol

>  <Target> (301)
SGLT

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

>  <CAS Number> (301)
60-82-2

>  <ALogP> (301)
2.757

>  <HBA_Count> (301)
1

>  <HBD_Count> (301)
4

>  <Num_RotatableBonds> (301)
4

>  <Name> (301)
Phloretin.cdx

$$$$
Isoliquiritigenin.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (302)
681

>  <Formula> (302)
C15H12O4

>  <MolWeight> (302)
256.25338

>  <Item Name> (302)
Isoliquiritigenin

>  <Catalog Number> (302)
S2404

>  <Synonyms> (302)
N/A

>  <Target> (302)
Others

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/Isoliquiritigenin.html

>  <CAS Number> (302)
961-29-5

>  <ALogP> (302)
2.975

>  <HBA_Count> (302)
1

>  <HBD_Count> (302)
3

>  <Num_RotatableBonds> (302)
3

>  <Name> (302)
Isoliquiritigenin.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (303)
682

>  <Formula> (303)
C15H10O4

>  <MolWeight> (303)
254.2375

>  <Item Name> (303)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (303)
S2406

>  <Synonyms> (303)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (303)
EGFR, mTOR

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (303)
481-74-3

>  <ALogP> (303)
2.81

>  <HBA_Count> (303)
2

>  <HBD_Count> (303)
2

>  <Num_RotatableBonds> (303)
0

>  <Name> (303)
Chrysophanic acid.cdx

$$$$
Curcumol.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (304)
683

>  <Formula> (304)
C15H24O2

>  <MolWeight> (304)
236.34986

>  <Item Name> (304)
Curcumol

>  <Catalog Number> (304)
S2407

>  <Synonyms> (304)
N/A

>  <Target> (304)
JAK

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/Curcumol.html

>  <CAS Number> (304)
4871-97-0

>  <ALogP> (304)
2.786

>  <HBA_Count> (304)
1

>  <HBD_Count> (304)
0

>  <Num_RotatableBonds> (304)
1

>  <Name> (304)
Curcumol.cdx

$$$$
Astragaloside A.cdx
csChFnd80/08021710302D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (305)
688

>  <Formula> (305)
C41H68O14

>  <MolWeight> (305)
784.97022

>  <Item Name> (305)
Astragaloside A

>  <Catalog Number> (305)
S2415

>  <Synonyms> (305)
Cyclosiversioside F

>  <Target> (305)
Calcium Channel

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (305)
83207-58-3

>  <ALogP> (305)
-0.348

>  <HBA_Count> (305)
5

>  <HBD_Count> (305)
8

>  <Num_RotatableBonds> (305)
7

>  <Name> (305)
Astragaloside A.cdx

$$$$
Estriol.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (306)
696

>  <Formula> (306)
C18H24O3

>  <MolWeight> (306)
288.38136

>  <Item Name> (306)
Estriol

>  <Catalog Number> (306)
S2466

>  <Synonyms> (306)
Oestriol

>  <Target> (306)
Estrogen/progestogen Receptor

>  <Form> (306)
Free Base

>  <URL> (306)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (306)
50-27-1

>  <ALogP> (306)
2.871

>  <HBA_Count> (306)
0

>  <HBD_Count> (306)
3

>  <Num_RotatableBonds> (306)
0

>  <Name> (306)
Estriol.cdx

$$$$
Imatinib.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (307)
701

>  <Formula> (307)
C29H31N7O

>  <MolWeight> (307)
493.60274

>  <Item Name> (307)
Imatinib (STI571)

>  <Catalog Number> (307)
S2475

>  <Synonyms> (307)
STI571, Glivec

>  <Form> (307)
Free Base

>  <URL> (307)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (307)
152459-95-5

>  <ALogP> (307)
4.22

>  <HBA_Count> (307)
4

>  <HBD_Count> (307)
2

>  <Num_RotatableBonds> (307)
7

>  <Name> (307)
Imatinib.cdx

$$$$
PCI-32765.cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    4.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    3.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    4.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9870    5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    5.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    4.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    7.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    6.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007    5.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    6.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    7.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6878    9.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    1.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
>  <Mol_ID> (308)
706

>  <Formula> (308)
C25H24N6O2

>  <MolWeight> (308)
440.49706

>  <Item Name> (308)
PCI-32765 (Ibrutinib)

>  <Catalog Number> (308)
S2680

>  <Synonyms> (308)
N/A

>  <Target> (308)
Src

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/pci-32765.html

>  <CAS Number> (308)
936563-96-1

>  <ALogP> (308)
3.985

>  <HBA_Count> (308)
5

>  <HBD_Count> (308)
1

>  <Num_RotatableBonds> (308)
5

>  <Name> (308)
PCI-32765.cdx

$$$$
TAK-901.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933   10.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294    3.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9759    6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836    5.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 14  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (309)
707

>  <Formula> (309)
C28H32N4O3S

>  <MolWeight> (309)
504.64368

>  <Item Name> (309)
TAK-901

>  <Catalog Number> (309)
S2718

>  <Synonyms> (309)
N/A

>  <Target> (309)
Aurora Kinase

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/tak-901.html

>  <CAS Number> (309)
934541-31-8

>  <ALogP> (309)
4.056

>  <HBA_Count> (309)
4

>  <HBD_Count> (309)
2

>  <Num_RotatableBonds> (309)
5

>  <Name> (309)
TAK-901.cdx

$$$$
TG1012009.cdx
csChFnd80/08021710302D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8371    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  2  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (310)
708

>  <Formula> (310)
C26H35N7O2S

>  <MolWeight> (310)
509.6668

>  <Item Name> (310)
TG101209

>  <Catalog Number> (310)
S2692

>  <Synonyms> (310)
N/A

>  <Target> (310)
Flt, JAK, c-RET

>  <Form> (310)
Free Base

>  <URL> (310)
http://www.selleckchem.com/products/tg101209.html

>  <CAS Number> (310)
936091-14-4

>  <ALogP> (310)
4.659

>  <HBA_Count> (310)
4

>  <HBD_Count> (310)
3

>  <Num_RotatableBonds> (310)
8

>  <Name> (310)
TG1012009.cdx

$$$$
WAY362450.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    4.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490    6.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    6.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9434    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5203    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318    8.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775    4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4638    6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5925    7.5686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8846    4.7888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (311)
709

>  <Formula> (311)
C25H24F2N2O3

>  <MolWeight> (311)
438.4664664

>  <Item Name> (311)
Turofexorate Isopropyl (XL335)

>  <Catalog Number> (311)
S2694

>  <Synonyms> (311)
N/A

>  <Target> (311)
FXR

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/way-362450.html

>  <CAS Number> (311)
629664-81-9

>  <ALogP> (311)
4.968

>  <HBA_Count> (311)
3

>  <HBD_Count> (311)
1

>  <Num_RotatableBonds> (311)
4

>  <Name> (311)
WAY362450.cdx

$$$$
AMG900.cdx
csChFnd80/08021710302D

 37 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (312)
710

>  <Formula> (312)
C28H21N7OS

>  <MolWeight> (312)
503.57764

>  <Item Name> (312)
AMG 900

>  <Catalog Number> (312)
S2719

>  <Synonyms> (312)
N/A

>  <Target> (312)
Aurora Kinase

>  <Form> (312)
Free Base

>  <URL> (312)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (312)
945595-80-2

>  <ALogP> (312)
6.487

>  <HBA_Count> (312)
6

>  <HBD_Count> (312)
2

>  <Num_RotatableBonds> (312)
6

>  <Name> (312)
AMG900.cdx

$$$$

csChFnd80/08021710302D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (313)
713

>  <Formula> (313)
C22H30Cl2N4O6

>  <MolWeight> (313)
517.4028

>  <Item Name> (313)
Mitoxantrone 2HCl

>  <Catalog Number> (313)
S2485

>  <Synonyms> (313)
Novantrone

>  <Target> (313)
Topoisomerase

>  <Form> (313)
Dihydrochloride

>  <URL> (313)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (313)
70476-82-3

>  <ALogP> (313)
0.832

>  <HBA_Count> (313)
2

>  <HBD_Count> (313)
8

>  <Num_RotatableBonds> (313)
12

$$$$
Mycophenolic acid.cdx
csChFnd80/08021710302D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (314)
715

>  <Formula> (314)
C17H20O6

>  <MolWeight> (314)
320.3371

>  <Item Name> (314)
Mycophenolic acid

>  <Catalog Number> (314)
S2487

>  <Synonyms> (314)
Mycophenolate

>  <Target> (314)
Dehydrogenase

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (314)
24280-93-1

>  <ALogP> (314)
3.157

>  <HBA_Count> (314)
4

>  <HBD_Count> (314)
1

>  <Num_RotatableBonds> (314)
6

>  <Name> (314)
Mycophenolic acid.cdx

$$$$
GSK2126458.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (315)
725

>  <Formula> (315)
C25H17F2N5O3S

>  <MolWeight> (315)
505.4959864

>  <Item Name> (315)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (315)
S2658

>  <Synonyms> (315)
N/A

>  <Target> (315)
PI3K, mTOR

>  <Form> (315)
Free Base

>  <URL> (315)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (315)
1086062-66-9

>  <ALogP> (315)
3.705

>  <HBA_Count> (315)
7

>  <HBD_Count> (315)
1

>  <Num_RotatableBonds> (315)
6

>  <Name> (315)
GSK2126458.cdx

$$$$
fty720.cdx
csChFnd80/08021710302D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (316)
752

>  <Formula> (316)
C19H34ClNO2

>  <MolWeight> (316)
343.93176

>  <Item Name> (316)
Fingolimod (FTY720) HCl

>  <Catalog Number> (316)
S5002

>  <Synonyms> (316)
Gilenia

>  <Target> (316)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (316)
Hydrochloride

>  <URL> (316)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (316)
4.58

>  <HBA_Count> (316)
0

>  <HBD_Count> (316)
3

>  <Num_RotatableBonds> (316)
12

>  <Name> (316)
fty720.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/08021710302D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (317)
758

>  <Formula> (317)
C32H36ClNO8

>  <MolWeight> (317)
598.08314

>  <Item Name> (317)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (317)
S1776

>  <Synonyms> (317)
Fareston, Acapodene

>  <Target> (317)
Estrogen/progestogen Receptor

>  <Form> (317)
Citrate

>  <URL> (317)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (317)
89778-27-8

>  <ALogP> (317)
1.945

>  <HBA_Count> (317)
4

>  <HBD_Count> (317)
0

>  <Num_RotatableBonds> (317)
14

>  <Name> (317)
Toremifene Citrate.cdx

$$$$
CAL-1011.cdx
csChFnd80/08021710302D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 13  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (318)
759

>  <Formula> (318)
C22H18FN7O

>  <MolWeight> (318)
415.4230232

>  <Item Name> (318)
CAL-101 (GS-1101)

>  <Catalog Number> (318)
S2226

>  <Synonyms> (318)
CAL101

>  <Target> (318)
PI3K

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/CAL-101.html

>  <CAS Number> (318)
870281-82-6

>  <ALogP> (318)
3.624

>  <HBA_Count> (318)
5

>  <HBD_Count> (318)
2

>  <Num_RotatableBonds> (318)
5

>  <Name> (318)
CAL-1011.cdx

$$$$
BI 6727.cdx
csChFnd80/08021710302D

 45 50  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6108    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9108    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 28  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
M  END
>  <Mol_ID> (319)
760

>  <Formula> (319)
C34H50N8O3

>  <MolWeight> (319)
618.8126

>  <Item Name> (319)
BI6727 (Volasertib)

>  <Catalog Number> (319)
S2235

>  <Synonyms> (319)
N/A

>  <Target> (319)
PLK

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/BI6727-Volasertib.html

>  <CAS Number> (319)
755038-65-4

>  <ALogP> (319)
4.838

>  <HBA_Count> (319)
5

>  <HBD_Count> (319)
2

>  <Num_RotatableBonds> (319)
10

>  <Name> (319)
BI 6727.cdx

$$$$
PIK-294.cdx
csChFnd80/08021710302D

 37 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   10.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   12.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   12.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   10.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5971    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951    6.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0915    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 21 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
 32 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
>  <Mol_ID> (320)
761

>  <Formula> (320)
C28H23N7O2

>  <MolWeight> (320)
489.52792

>  <Item Name> (320)
PIK-294

>  <Catalog Number> (320)
S2227

>  <Synonyms> (320)
N/A

>  <Target> (320)
PI3K

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/PIK-294.html

>  <CAS Number> (320)
900185-02-6

>  <ALogP> (320)
4.867

>  <HBA_Count> (320)
5

>  <HBD_Count> (320)
2

>  <Num_RotatableBonds> (320)
4

>  <Name> (320)
PIK-294.cdx

$$$$
TAME.cdx
csChFnd80/08021710302D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (321)
762

>  <Formula> (321)
C14H22N4O4S

>  <MolWeight> (321)
342.41388

>  <Item Name> (321)
TAME

>  <Catalog Number> (321)
S2225

>  <Synonyms> (321)
N/A

>  <Target> (321)
APC

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/TAME.html

>  <CAS Number> (321)
901-47-3

>  <ALogP> (321)
0.749

>  <HBA_Count> (321)
4

>  <HBD_Count> (321)
3

>  <Num_RotatableBonds> (321)
10

>  <Name> (321)
TAME.cdx

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    3.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146    2.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    3.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    8.2250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (322)
763

>  <Formula> (322)
C20H16ClN5O3

>  <MolWeight> (322)
409.82574

>  <Item Name> (322)
Telatinib (BAY 57-9352)

>  <Catalog Number> (322)
S2231

>  <Synonyms> (322)
N/A

>  <Target> (322)
VEGFR, PDGFR, c-Kit

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

>  <CAS Number> (322)
332012-40-5

>  <ALogP> (322)
3.861

>  <HBA_Count> (322)
6

>  <HBD_Count> (322)
2

>  <Num_RotatableBonds> (322)
6

>  <Name> (322)
Telatinib (BAY 57-9352).cdx

$$$$
Phenformin hydrochloride.cdx
csChFnd80/08021710302D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (323)
768

>  <Formula> (323)
C10H16ClN5

>  <MolWeight> (323)
241.72054

>  <Item Name> (323)
Phenformin hydrochloride

>  <Catalog Number> (323)
S2542

>  <Synonyms> (323)
N/A

>  <Target> (323)
AMPK

>  <Form> (323)
Hydrochloride

>  <URL> (323)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

>  <CAS Number> (323)
834-28-6

>  <ALogP> (323)
1.339

>  <HBA_Count> (323)
0

>  <HBD_Count> (323)
3

>  <Num_RotatableBonds> (323)
6

>  <Name> (323)
Phenformin hydrochloride.cdx

$$$$
AZD5438.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741    7.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004    6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    6.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    7.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (324)
770

>  <Formula> (324)
C18H21N5O2S

>  <MolWeight> (324)
371.45664

>  <Item Name> (324)
AZD5438

>  <Catalog Number> (324)
S2621

>  <Synonyms> (324)
N/A

>  <Target> (324)
CDK

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/AZD5438.html

>  <CAS Number> (324)
602306-29-6

>  <ALogP> (324)
2.966

>  <HBA_Count> (324)
5

>  <HBD_Count> (324)
1

>  <Num_RotatableBonds> (324)
5

>  <Name> (324)
AZD5438.cdx

$$$$
MG132.cdx
csChFnd80/08021710302D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5461    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (325)
773

>  <Formula> (325)
C26H41N3O5

>  <MolWeight> (325)
475.62084

>  <Item Name> (325)
MG-132

>  <Catalog Number> (325)
S2619

>  <Synonyms> (325)
N/A

>  <Target> (325)
Proteasome

>  <Form> (325)
Free Base

>  <URL> (325)
http://www.selleckchem.com/products/MG132.html

>  <CAS Number> (325)
133407-82-6

>  <ALogP> (325)
4.371

>  <HBA_Count> (325)
5

>  <HBD_Count> (325)
3

>  <Num_RotatableBonds> (325)
15

>  <Name> (325)
MG132.cdx

$$$$
OSI-027.cdx
csChFnd80/08021710302D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190   10.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   11.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   12.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   11.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   14.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   14.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9895    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   12.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  7  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (326)
774

>  <Formula> (326)
C21H22N6O3

>  <MolWeight> (326)
406.43778

>  <Item Name> (326)
OSI-027

>  <Catalog Number> (326)
S2624

>  <Synonyms> (326)
N/A

>  <Target> (326)
mTOR

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/OSI027.html

>  <CAS Number> (326)
936890-98-1

>  <ALogP> (326)
3.376

>  <HBA_Count> (326)
5

>  <HBD_Count> (326)
2

>  <Num_RotatableBonds> (326)
4

>  <Name> (326)
OSI-027.cdx

$$$$
PP121.cdx
csChFnd80/08021710302D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    2.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    6.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    6.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (327)
775

>  <Formula> (327)
C17H17N7

>  <MolWeight> (327)
319.36378

>  <Item Name> (327)
PP-121

>  <Catalog Number> (327)
S2622

>  <Synonyms> (327)
N/A

>  <Target> (327)
DNA-PK, mTOR, PDGF

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (327)
1092788-83-4

>  <ALogP> (327)
2.583

>  <HBA_Count> (327)
4

>  <HBD_Count> (327)
2

>  <Num_RotatableBonds> (327)
2

>  <Name> (327)
PP121.cdx

$$$$
WP1130.cdx
csChFnd80/08021710302D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (328)
778

>  <Formula> (328)
C19H18BrN3O

>  <MolWeight> (328)
384.26972

>  <Item Name> (328)
Degrasyn (WP1130)

>  <Catalog Number> (328)
S2243

>  <Synonyms> (328)
N/A

>  <Target> (328)
DUB, Bcr-Abl

>  <Form> (328)
Free Base

>  <URL> (328)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (328)
856243-80-6

>  <ALogP> (328)
4.546

>  <HBA_Count> (328)
2

>  <HBD_Count> (328)
1

>  <Num_RotatableBonds> (328)
6

>  <Name> (328)
WP1130.cdx

$$$$
Cortisone acetate.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (329)
782

>  <Formula> (329)
C23H30O6

>  <MolWeight> (329)
402.4807

>  <Item Name> (329)
Cortisone acetate (Cortone)

>  <Catalog Number> (329)
S2559

>  <Synonyms> (329)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (329)
Glucocorticoid Receptor

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (329)
50-04-4

>  <ALogP> (329)
1.619

>  <HBA_Count> (329)
5

>  <HBD_Count> (329)
0

>  <Num_RotatableBonds> (329)
4

>  <Name> (329)
Cortisone acetate.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (330)
784

>  <Formula> (330)
C18H19N3O3S

>  <MolWeight> (330)
357.42676

>  <Item Name> (330)
Rosiglitazone (Avandia)

>  <Catalog Number> (330)
S2556

>  <Synonyms> (330)
Avandia, BRL-49653

>  <Target> (330)
PPAR

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (330)
122320-73-4

>  <ALogP> (330)
3.268

>  <HBA_Count> (330)
4

>  <HBD_Count> (330)
1

>  <Num_RotatableBonds> (330)
7

>  <Name> (330)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (331)
785

>  <Formula> (331)
C18H21F3N6O2

>  <MolWeight> (331)
410.3935496

>  <Item Name> (331)
BKM120 (NVP-BKM120)

>  <Catalog Number> (331)
S2247

>  <Synonyms> (331)
N/A

>  <Target> (331)
PI3K

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (331)
944396-07-0

>  <ALogP> (331)
2.342

>  <HBA_Count> (331)
5

>  <HBD_Count> (331)
1

>  <Num_RotatableBonds> (331)
4

>  <Name> (331)
BKM-120.cdx

$$$$
CX-4945.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (332)
786

>  <Formula> (332)
C19H12ClN3O2

>  <MolWeight> (332)
349.77048

>  <Item Name> (332)
cx-4945 (Silmitasertib)

>  <Catalog Number> (332)
S2248

>  <Synonyms> (332)
N/A

>  <Target> (332)
PKC

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

>  <CAS Number> (332)
1009820-21-6

>  <ALogP> (332)
4.157

>  <HBA_Count> (332)
3

>  <HBD_Count> (332)
1

>  <Num_RotatableBonds> (332)
3

>  <Name> (332)
CX-4945.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/08021710302D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.2400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    6.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    8.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    7.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2578    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9624    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    0.2630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 29  1  0  0  0  0
  8 40  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (333)
787

>  <Formula> (333)
C33H32Cl2F3NO3

>  <MolWeight> (333)
618.5132896

>  <Item Name> (333)
GW3965 HCl

>  <Catalog Number> (333)
S2630

>  <Synonyms> (333)
GW-3965

>  <Target> (333)
Liver X Receptor

>  <Form> (333)
hydrochloride

>  <URL> (333)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (333)
405911-17-3

>  <ALogP> (333)
5.473

>  <HBA_Count> (333)
2

>  <HBD_Count> (333)
0

>  <Num_RotatableBonds> (333)
14

>  <Name> (333)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/08021710302D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9588    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0473    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (334)
788

>  <Formula> (334)
C22H19N5O

>  <MolWeight> (334)
369.41916

>  <Item Name> (334)
Galunisertib (LY2157299)

>  <Catalog Number> (334)
S2230

>  <Synonyms> (334)
N/A

>  <Target> (334)
TGF-beta/Smad

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/ly2157299.html

>  <CAS Number> (334)
700874-72-2

>  <ALogP> (334)
3.095

>  <HBA_Count> (334)
4

>  <HBD_Count> (334)
1

>  <Num_RotatableBonds> (334)
3

>  <Name> (334)
LY2157299.cdx

$$$$
TAK733.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (335)
790

>  <Formula> (335)
C17H15F2IN4O4

>  <MolWeight> (335)
504.2266764

>  <Item Name> (335)
TAK-733

>  <Catalog Number> (335)
S2617

>  <Synonyms> (335)
N/A

>  <Target> (335)
MEK

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/tak-733.html

>  <CAS Number> (335)
1035555-63-5

>  <ALogP> (335)
0.383

>  <HBA_Count> (335)
3

>  <HBD_Count> (335)
3

>  <Num_RotatableBonds> (335)
5

>  <Name> (335)
TAK733.cdx

$$$$
CCT128930.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.1773    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    7.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    8.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    8.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    5.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (336)
792

>  <Formula> (336)
C18H20ClN5

>  <MolWeight> (336)
341.8379

>  <Item Name> (336)
CCT128930

>  <Catalog Number> (336)
S2635

>  <Synonyms> (336)
N/A

>  <Target> (336)
Akt

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/cct128930.html

>  <CAS Number> (336)
885499-61-6

>  <ALogP> (336)
2.813

>  <HBA_Count> (336)
2

>  <HBD_Count> (336)
2

>  <Num_RotatableBonds> (336)
3

>  <Name> (336)
CCT128930.cdx

$$$$
A66.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.4554    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    3.1118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    3.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    6.7039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    8.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    8.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    9.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    6.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129    8.7439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2358    9.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   10.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    7.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    6.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2087    7.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (337)
794

>  <Formula> (337)
C17H23N5O2S2

>  <MolWeight> (337)
393.52682

>  <Item Name> (337)
A66

>  <Catalog Number> (337)
S2636

>  <Synonyms> (337)
N/A

>  <Target> (337)
PI3K

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/a66.html

>  <CAS Number> (337)
1166227-08-2

>  <ALogP> (337)
2.383

>  <HBA_Count> (337)
4

>  <HBD_Count> (337)
2

>  <Num_RotatableBonds> (337)
4

>  <Name> (337)
A66.cdx

$$$$
AS252424.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    0.9417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    4.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217    0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (338)
798

>  <Formula> (338)
C14H8FNO4S

>  <MolWeight> (338)
305.2810232

>  <Item Name> (338)
AS-252424

>  <Catalog Number> (338)
S2671

>  <Synonyms> (338)
N/A

>  <Target> (338)
PI3K

>  <Form> (338)
Free Base

>  <URL> (338)
http://www.selleckchem.com/products/as-252424.html

>  <CAS Number> (338)
900515-16-4

>  <ALogP> (338)
3.11

>  <HBA_Count> (338)
3

>  <HBD_Count> (338)
2

>  <Num_RotatableBonds> (338)
2

>  <Name> (338)
AS252424.cdx

$$$$
CHIR124.cdx
csChFnd80/08021710302D

 30 35  0  0  0  0  0  0  0  0999 V2000
    6.1422    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    5.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    7.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    5.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    5.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    7.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2001    5.1917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9339    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10  2  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  1 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  5  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (339)
800

>  <Formula> (339)
C23H22ClN5O

>  <MolWeight> (339)
419.90668

>  <Item Name> (339)
CHIR-124

>  <Catalog Number> (339)
S2683

>  <Synonyms> (339)
N/A

>  <Target> (339)
Chk

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/chir-124.html

>  <CAS Number> (339)
405168-58-3

>  <ALogP> (339)
3.089

>  <HBA_Count> (339)
2

>  <HBD_Count> (339)
3

>  <Num_RotatableBonds> (339)
3

>  <Name> (339)
CHIR124.cdx

$$$$
MK0752.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    4.7051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529    9.5465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7496    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (340)
802

>  <Formula> (340)
C21H21ClF2O4S

>  <MolWeight> (340)
442.9038464

>  <Item Name> (340)
MK-0752

>  <Catalog Number> (340)
S2660

>  <Synonyms> (340)
N/A

>  <Target> (340)
Gamma-secretase

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/mk-0752.html

>  <CAS Number> (340)
471905-41-6

>  <ALogP> (340)
5.615

>  <HBA_Count> (340)
3

>  <HBD_Count> (340)
0

>  <Num_RotatableBonds> (340)
6

>  <Name> (340)
MK0752.cdx

$$$$
TAK-700.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9616    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    4.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0310    2.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1774    4.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
>  <Mol_ID> (341)
805

>  <Formula> (341)
C18H17N3O2

>  <MolWeight> (341)
307.34648

>  <Item Name> (341)
TAK-700 (Orteronel)

>  <Catalog Number> (341)
S1195

>  <Synonyms> (341)
TAK700

>  <Target> (341)
P450

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/TAK-700.html

>  <CAS Number> (341)
566939-85-3

>  <ALogP> (341)
1.075

>  <HBA_Count> (341)
2

>  <HBD_Count> (341)
1

>  <Num_RotatableBonds> (341)
2

>  <Name> (341)
TAK-700.cdx

$$$$
PF-00562271.cdx
csChFnd80/08021710302D

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.6243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.3195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    5.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555    7.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6784    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0735    8.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7247    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
M  END
>  <Mol_ID> (342)
806

>  <Formula> (342)
C27H26F3N7O6S2

>  <MolWeight> (342)
665.6638496

>  <Item Name> (342)
PF-00562271

>  <Catalog Number> (342)
S2672

>  <Synonyms> (342)
N/A

>  <Target> (342)
FAK

>  <Form> (342)
Benzenesulfonic

>  <URL> (342)
http://www.selleckchem.com/products/pf-00562271.html

>  <CAS Number> (342)
939791-38-5

>  <ALogP> (342)
3.653

>  <HBA_Count> (342)
6

>  <HBD_Count> (342)
3

>  <Num_RotatableBonds> (342)
9

>  <Name> (342)
PF-00562271.cdx

$$$$
WYE125132.cdx
csChFnd80/08021710302D

 38 44  0  0  0  0  0  0  0  0999 V2000
    6.2830    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    6.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524    7.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987    8.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    9.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   11.3327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5517   10.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   12.6454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8545   14.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   12.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   10.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    9.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    6.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4981    5.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385    4.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8700    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    7.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    3.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394    5.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
  7 18  1  0  0  0  0
  3 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 19 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (343)
810

>  <Formula> (343)
C27H33N7O4

>  <MolWeight> (343)
519.59542

>  <Item Name> (343)
WYE-125132

>  <Catalog Number> (343)
S2661

>  <Synonyms> (343)
N/A

>  <Target> (343)
mTOR

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/wye-125132.html

>  <CAS Number> (343)
1144068-46-1

>  <ALogP> (343)
2.093

>  <HBA_Count> (343)
7

>  <HBD_Count> (343)
2

>  <Num_RotatableBonds> (343)
4

>  <Name> (343)
WYE125132.cdx

$$$$
BMS-754807.cdx
csChFnd80/08021710302D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    8.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    7.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1783    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    6.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    7.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871    2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    5.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    5.0504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 20 24  1  1  0  0  0
 20 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (344)
813

>  <Formula> (344)
C23H24FN9O

>  <MolWeight> (344)
461.4947632

>  <Item Name> (344)
BMS-754807

>  <Catalog Number> (344)
S1124

>  <Synonyms> (344)
N/A

>  <Target> (344)
IGF-1R

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/BMS-754807.html

>  <CAS Number> (344)
1001350-96-4

>  <ALogP> (344)
4.069

>  <HBA_Count> (344)
5

>  <HBD_Count> (344)
3

>  <Num_RotatableBonds> (344)
6

>  <Name> (344)
BMS-754807.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3075    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8026    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  6  0  0  0
M  END
>  <Mol_ID> (345)
818

>  <Formula> (345)
C25H26ClN5O3

>  <MolWeight> (345)
479.95864

>  <Item Name> (345)
BMS-536924

>  <Catalog Number> (345)
S1012

>  <Synonyms> (345)
N/A

>  <Target> (345)
IGF-1R

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/BMS-536924.html

>  <CAS Number> (345)
468740-43-4

>  <ALogP> (345)
2.385

>  <HBA_Count> (345)
3

>  <HBD_Count> (345)
4

>  <Num_RotatableBonds> (345)
6

>  <Name> (345)
untitled.cdx

$$$$
937174-76-0.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    4.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    5.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 17  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (346)
819

>  <Formula> (346)
C21H27N7O3

>  <MolWeight> (346)
425.48418

>  <Item Name> (346)
GSK690693

>  <Catalog Number> (346)
S1113

>  <Synonyms> (346)
N/A

>  <Target> (346)
Akt

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/GSK690693.html

>  <CAS Number> (346)
937174-76-0

>  <ALogP> (346)
1.839

>  <HBA_Count> (346)
6

>  <HBD_Count> (346)
2

>  <Num_RotatableBonds> (346)
7

>  <Name> (346)
937174-76-0.cdx

$$$$
Curcumin.cdx
csChFnd80/08021710302D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (347)
822

>  <Formula> (347)
C21H20O6

>  <MolWeight> (347)
368.3799

>  <Item Name> (347)
Curcumin

>  <Catalog Number> (347)
S1848

>  <Synonyms> (347)
Diferuloylmethane, Natural Yellow 3, C.I. 75300

>  <Target> (347)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/Curcumin.html

>  <CAS Number> (347)
458-37-7

>  <ALogP> (347)
3.573

>  <HBA_Count> (347)
3

>  <HBD_Count> (347)
3

>  <Num_RotatableBonds> (347)
7

>  <Name> (347)
Curcumin.cdx

$$$$
LY2603618.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (348)
824

>  <Formula> (348)
C18H22BrN5O3

>  <MolWeight> (348)
436.30298

>  <Item Name> (348)
LY2603618 (IC-83)

>  <Catalog Number> (348)
S2626

>  <Synonyms> (348)
N/A

>  <Target> (348)
Chk

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/LY2603618-IC-83.html

>  <CAS Number> (348)
911222-45-2

>  <ALogP> (348)
1.58

>  <HBA_Count> (348)
5

>  <HBD_Count> (348)
3

>  <Num_RotatableBonds> (348)
5

>  <Name> (348)
LY2603618.cdx

$$$$
GSK1120212.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 14  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (349)
828

>  <Formula> (349)
C26H23FIN5O4

>  <MolWeight> (349)
615.3947932

>  <Item Name> (349)
GSK1120212 (Trametinib)

>  <Catalog Number> (349)
S2673

>  <Synonyms> (349)
GSK212

>  <Target> (349)
MEK

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (349)
871700-17-3

>  <ALogP> (349)
3.176

>  <HBA_Count> (349)
4

>  <HBD_Count> (349)
2

>  <Num_RotatableBonds> (349)
5

>  <Name> (349)
GSK1120212.cdx

$$$$
PF3845.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (350)
830

>  <Formula> (350)
C24H23F3N4O2

>  <MolWeight> (350)
456.4602296

>  <Item Name> (350)
PF-3845

>  <Catalog Number> (350)
S2666

>  <Synonyms> (350)
N/A

>  <Target> (350)
FAAH

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/pf-3845.html

>  <CAS Number> (350)
1196109-52-0

>  <ALogP> (350)
4.55

>  <HBA_Count> (350)
4

>  <HBD_Count> (350)
1

>  <Num_RotatableBonds> (350)
6

>  <Name> (350)
PF3845.cdx

$$$$
Ciprofibrate.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (351)
834

>  <Formula> (351)
C13H14Cl2O3

>  <MolWeight> (351)
289.15446

>  <Item Name> (351)
Ciprofibrate

>  <Catalog Number> (351)
S2665

>  <Synonyms> (351)
N/A

>  <Target> (351)
PPAR

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/ciprofibrate.html

>  <CAS Number> (351)
52214-84-3

>  <ALogP> (351)
2.954

>  <HBA_Count> (351)
2

>  <HBD_Count> (351)
0

>  <Num_RotatableBonds> (351)
4

>  <Name> (351)
Ciprofibrate.cdx

$$$$
PHA-665752.cdx
csChFnd80/08021710302D

 43 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    9.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059   10.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    9.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6017    6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    5.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634    5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8545    7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421    7.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1290    7.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4735    4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4970    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8616    4.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659    3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020    4.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1145    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8234    6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4311    6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7562    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8849    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8849    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0393    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2164    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (352)
835

>  <Formula> (352)
C32H34Cl2N4O4S

>  <MolWeight> (352)
641.60776

>  <Item Name> (352)
PHA-665752

>  <Catalog Number> (352)
S1070

>  <Synonyms> (352)
N/A

>  <Target> (352)
c-Met

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/PHA-665752.html

>  <CAS Number> (352)
477575-56-7

>  <ALogP> (352)
5.689

>  <HBA_Count> (352)
4

>  <HBD_Count> (352)
2

>  <Num_RotatableBonds> (352)
7

>  <Name> (352)
PHA-665752.cdx

$$$$
Geldanamycin.cdx
csChFnd80/08021710302D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.5118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9035    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    2.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2703    3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7582    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
  6 25  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  1  0  0  0
 21 28  1  1  0  0  0
 16 29  1  1  0  0  0
 11 30  2  0  0  0  0
 17 31  1  6  0  0  0
 14 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  6  0  0  0
 22 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (353)
837

>  <Formula> (353)
C29H40N2O9

>  <MolWeight> (353)
560.6359

>  <Item Name> (353)
Geldanamycin

>  <Catalog Number> (353)
S2713

>  <Synonyms> (353)
N/A

>  <Target> (353)
HSP

>  <Form> (353)
Free Base

>  <URL> (353)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (353)
30562-34-6

>  <ALogP> (353)
2.36

>  <HBA_Count> (353)
8

>  <HBD_Count> (353)
3

>  <Num_RotatableBonds> (353)
5

>  <Name> (353)
Geldanamycin.cdx

$$$$
A769662.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8514    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783    5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109    6.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    4.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  2  0  0  0  0
 23 24  3  0  0  0  0
M  END
>  <Mol_ID> (354)
838

>  <Formula> (354)
C20H12N2O3S

>  <MolWeight> (354)
360.38588

>  <Item Name> (354)
A-769662

>  <Catalog Number> (354)
S2697

>  <Synonyms> (354)
N/A

>  <Target> (354)
AMPK

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (354)
844499-71-4

>  <ALogP> (354)
3.135

>  <HBA_Count> (354)
1

>  <HBD_Count> (354)
3

>  <Num_RotatableBonds> (354)
2

>  <Name> (354)
A769662.cdx

$$$$
KX2-391.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 14 32  2  0  0  0  0
M  END
>  <Mol_ID> (355)
840

>  <Formula> (355)
C26H29N3O3

>  <MolWeight> (355)
431.52676

>  <Item Name> (355)
KX2-391

>  <Catalog Number> (355)
S2700

>  <Synonyms> (355)
N/A

>  <Target> (355)
Src

>  <Form> (355)
Free Base

>  <URL> (355)
http://www.selleckchem.com/products/kx2-391.html

>  <CAS Number> (355)
897016-82-9

>  <ALogP> (355)
3.262

>  <HBA_Count> (355)
4

>  <HBD_Count> (355)
1

>  <Num_RotatableBonds> (355)
9

>  <Name> (355)
KX2-391.cdx

$$$$
GSK1838705A.cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.6289    8.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.3205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    7.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    8.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    3.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31  5  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (356)
842

>  <Formula> (356)
C27H29FN8O3

>  <MolWeight> (356)
532.5693632

>  <Item Name> (356)
GSK1838705A

>  <Catalog Number> (356)
S2703

>  <Synonyms> (356)
N/A

>  <Target> (356)
IGF-1, ALK

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/gsk1838705a.html

>  <CAS Number> (356)
1116235-97-2

>  <ALogP> (356)
3.508

>  <HBA_Count> (356)
5

>  <HBD_Count> (356)
4

>  <Num_RotatableBonds> (356)
8

>  <Name> (356)
GSK1838705A.cdx

$$$$
YO 01027.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 21  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
M  END
>  <Mol_ID> (357)
843

>  <Formula> (357)
C26H23F2N3O3

>  <MolWeight> (357)
463.4759264

>  <Item Name> (357)
YO-01027 (Dibenzazepine)

>  <Catalog Number> (357)
S2711

>  <Synonyms> (357)
N/A

>  <Target> (357)
Gamma-secretase

>  <Form> (357)
Free Base

>  <URL> (357)
http://www.selleckchem.com/products/yo-01027.html

>  <CAS Number> (357)
209984-56-5

>  <ALogP> (357)
3.277

>  <HBA_Count> (357)
3

>  <HBD_Count> (357)
2

>  <Num_RotatableBonds> (357)
5

>  <Name> (357)
YO 01027.cdx

$$$$
ZM336372.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (358)
844

>  <Formula> (358)
C23H23N3O3

>  <MolWeight> (358)
389.44702

>  <Item Name> (358)
ZM 336372

>  <Catalog Number> (358)
S2720

>  <Synonyms> (358)
N/A

>  <Target> (358)
Raf

>  <Form> (358)
Free Base

>  <URL> (358)
http://www.selleckchem.com/products/zm-336372.html

>  <CAS Number> (358)
208260-29-1

>  <ALogP> (358)
3.805

>  <HBA_Count> (358)
2

>  <HBD_Count> (358)
3

>  <Num_RotatableBonds> (358)
5

>  <Name> (358)
ZM336372.cdx

$$$$
TG101348.cdx
csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2620    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    7.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (359)
846

>  <Formula> (359)
C27H36N6O3S

>  <MolWeight> (359)
524.67814

>  <Item Name> (359)
Fedratinib (SAR302503, TG101348)

>  <Catalog Number> (359)
S2736

>  <Synonyms> (359)
N/A

>  <Target> (359)
JAK

>  <Form> (359)
Free Base

>  <URL> (359)
http://www.selleckchem.com/products/tg-101348.html

>  <CAS Number> (359)
936091-26-8

>  <ALogP> (359)
5.123

>  <HBA_Count> (359)
5

>  <HBD_Count> (359)
3

>  <Num_RotatableBonds> (359)
11

>  <Name> (359)
TG101348.cdx

$$$$
AZ3146.cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    4.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    5.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    7.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8653    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4098    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4098    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 13  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
>  <Mol_ID> (360)
847

>  <Formula> (360)
C24H32N6O3

>  <MolWeight> (360)
452.54928

>  <Item Name> (360)
AZ 3146

>  <Catalog Number> (360)
S2731

>  <Synonyms> (360)
N/A

>  <Target> (360)
Kinesin

>  <Form> (360)
Free Base

>  <URL> (360)
http://www.selleckchem.com/products/az-3146.html

>  <CAS Number> (360)
1124329-14-1

>  <ALogP> (360)
3.416

>  <HBA_Count> (360)
5

>  <HBD_Count> (360)
1

>  <Num_RotatableBonds> (360)
6

>  <Name> (360)
AZ3146.cdx

$$$$
CH2132799.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    1.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713    2.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456    3.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (361)
848

>  <Formula> (361)
C15H19N7O3S

>  <MolWeight> (361)
377.42146

>  <Item Name> (361)
CH5132799

>  <Catalog Number> (361)
S2699

>  <Synonyms> (361)
N/A

>  <Target> (361)
PI3K, mTOR

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/ch5132799.html

>  <CAS Number> (361)
1007207-67-1

>  <ALogP> (361)
0.095

>  <HBA_Count> (361)
7

>  <HBD_Count> (361)
1

>  <Num_RotatableBonds> (361)
3

>  <Name> (361)
CH2132799.cdx

$$$$
GDC 0980.cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
   12.0705    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0705    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7036    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    4.6302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    7.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    8.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7903    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
M  END
>  <Mol_ID> (362)
849

>  <Formula> (362)
C23H30N8O3S

>  <MolWeight> (362)
498.6011

>  <Item Name> (362)
Apitolisib (GDC-0980, RG7422)

>  <Catalog Number> (362)
S2696

>  <Synonyms> (362)
N/A

>  <Target> (362)
mTOR, PI3K

>  <Form> (362)
Free Base

>  <URL> (362)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

>  <CAS Number> (362)
1032754-93-0

>  <ALogP> (362)
1.013

>  <HBA_Count> (362)
6

>  <HBD_Count> (362)
2

>  <Num_RotatableBonds> (362)
5

>  <Name> (362)
GDC 0980.cdx

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6995    4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946    4.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (363)
855

>  <Formula> (363)
C24H34O4

>  <MolWeight> (363)
386.52436

>  <Item Name> (363)
Medroxyprogesterone acetate

>  <Catalog Number> (363)
S2567

>  <Synonyms> (363)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (363)
Estrogen/progestogen Receptor

>  <Form> (363)
Free Base

>  <URL> (363)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (363)
71-58-9

>  <ALogP> (363)
3.755

>  <HBA_Count> (363)
4

>  <HBD_Count> (363)
0

>  <Num_RotatableBonds> (363)
3

>  <Name> (363)
Medroxyprogesterone acetate.cdx

$$$$
NU-7441(KU-57788).cdx
csChFnd80/08021710302D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    2.8025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (364)
858

>  <Formula> (364)
C25H19NO3S

>  <MolWeight> (364)
413.48826

>  <Item Name> (364)
NU7441(KU-57788)

>  <Catalog Number> (364)
S2638

>  <Synonyms> (364)
N/A

>  <Target> (364)
DNA-PK, PI3K

>  <Form> (364)
Free Base

>  <URL> (364)
http://www.selleckchem.com/products/nu7441.html

>  <CAS Number> (364)
503468-95-9

>  <ALogP> (364)
5.403

>  <HBA_Count> (364)
3

>  <HBD_Count> (364)
0

>  <Num_RotatableBonds> (364)
2

>  <Name> (364)
NU-7441(KU-57788).cdx

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/08021710302D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (365)
859

>  <Formula> (365)
C21H21Cl2NO5

>  <MolWeight> (365)
438.30114

>  <Item Name> (365)
Flavopiridol (Alvocidib) HCl

>  <Catalog Number> (365)
S2679

>  <Synonyms> (365)
N/A

>  <Target> (365)
CDK

>  <Form> (365)
Hydrochloride

>  <URL> (365)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

>  <CAS Number> (365)
131740-09-5

>  <ALogP> (365)
3.49

>  <HBA_Count> (365)
2

>  <HBD_Count> (365)
3

>  <Num_RotatableBonds> (365)
2

>  <Name> (365)
Flavopiridol hydrochloride.cdx

$$$$
PH797804.cdx
csChFnd80/08021710302D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   15.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   14.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    6.0496    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (366)
860

>  <Formula> (366)
C22H19BrF2N2O3

>  <MolWeight> (366)
477.2986664

>  <Item Name> (366)
PH-797804

>  <Catalog Number> (366)
S2726

>  <Synonyms> (366)
N/A

>  <Target> (366)
p38 MAPK

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/ph-797804.html

>  <CAS Number> (366)
586379-66-0

>  <ALogP> (366)
3.801

>  <HBA_Count> (366)
3

>  <HBD_Count> (366)
1

>  <Num_RotatableBonds> (366)
5

>  <Name> (366)
PH797804.cdx

$$$$
PF299804.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    4.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484    0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5574    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560    2.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    4.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528    4.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9436    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7151    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1399    7.0387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1699    4.2404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 17 16  2  0  0  0  0
 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13  6  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (367)
861

>  <Formula> (367)
C24H25ClFN5O2

>  <MolWeight> (367)
469.9390032

>  <Item Name> (367)
Dacomitinib (PF299804, PF-00299804)

>  <Catalog Number> (367)
S2727

>  <Synonyms> (367)
N/A

>  <Target> (367)
EGFR

>  <Form> (367)
Free Base

>  <URL> (367)
http://www.selleckchem.com/products/pf299804.html

>  <CAS Number> (367)
1110813-31-4

>  <ALogP> (367)
5.055

>  <HBA_Count> (367)
4

>  <HBD_Count> (367)
2

>  <Num_RotatableBonds> (367)
7

>  <Name> (367)
PF299804.cdx

$$$$
INK 128.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    8.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    9.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    9.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589   10.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (368)
863

>  <Formula> (368)
C15H15N7O

>  <MolWeight> (368)
309.3259

>  <Item Name> (368)
INK 128 (MLN0128)

>  <Catalog Number> (368)
S2811

>  <Synonyms> (368)
N/A

>  <Target> (368)
mTOR

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/ink128.html

>  <CAS Number> (368)
1224844-38-5

>  <ALogP> (368)
1.886

>  <HBA_Count> (368)
5

>  <HBD_Count> (368)
2

>  <Num_RotatableBonds> (368)
2

>  <Name> (368)
INK 128.cdx

$$$$
SCH727965.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2704    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   10.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   10.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (369)
865

>  <Formula> (369)
C21H28N6O2

>  <MolWeight> (369)
396.48602

>  <Item Name> (369)
Dinaciclib (SCH727965)

>  <Catalog Number> (369)
S2768

>  <Synonyms> (369)
N/A

>  <Target> (369)
CDK

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

>  <CAS Number> (369)
779353-01-4

>  <ALogP> (369)
2.152

>  <HBA_Count> (369)
2

>  <HBD_Count> (369)
2

>  <Num_RotatableBonds> (369)
7

>  <Name> (369)
SCH727965.cdx

$$$$
MK-5108.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4702    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (370)
866

>  <Formula> (370)
C22H21ClFN3O3S

>  <MolWeight> (370)
461.9368432

>  <Item Name> (370)
MK-5108 (VX-689)

>  <Catalog Number> (370)
S2770

>  <Synonyms> (370)
N/A

>  <Target> (370)
Aurora Kinase

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/mk-5108-vx-689.html

>  <CAS Number> (370)
1010085-13-8

>  <ALogP> (370)
5.574

>  <HBA_Count> (370)
4

>  <HBD_Count> (370)
1

>  <Num_RotatableBonds> (370)
7

>  <Name> (370)
MK-5108.cdx

$$$$
CP868569.cdx
csChFnd80/08021710302D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    3.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431    5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    6.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    7.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404    7.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    3.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (371)
867

>  <Formula> (371)
C26H29N5O2

>  <MolWeight> (371)
443.54076

>  <Item Name> (371)
Crenolanib (CP-868596)

>  <Catalog Number> (371)
S2730

>  <Synonyms> (371)
N/A

>  <Target> (371)
PDGFR

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (371)
670220-88-9

>  <ALogP> (371)
3.192

>  <HBA_Count> (371)
4

>  <HBD_Count> (371)
1

>  <Num_RotatableBonds> (371)
5

>  <Name> (371)
CP868569.cdx

$$$$
PAC1.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (372)
871

>  <Formula> (372)
C23H28N4O2

>  <MolWeight> (372)
392.49402

>  <Item Name> (372)
PAC-1

>  <Catalog Number> (372)
S2738

>  <Synonyms> (372)
Procaspase activating compound 1

>  <Target> (372)
Caspase

>  <Form> (372)
Free Base

>  <URL> (372)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (372)
315183-21-2

>  <ALogP> (372)
3.331

>  <HBA_Count> (372)
2

>  <HBD_Count> (372)
2

>  <Num_RotatableBonds> (372)
8

>  <Name> (372)
PAC1.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.0573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (373)
873

>  <Formula> (373)
C20H22ClN3O2

>  <MolWeight> (373)
371.86058

>  <Item Name> (373)
Tubastatin A hydrochloride

>  <Catalog Number> (373)
S2627

>  <Synonyms> (373)
N/A

>  <Target> (373)
HDAC

>  <Form> (373)
Hydrochloride

>  <URL> (373)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (373)
1310693-92-5

>  <ALogP> (373)
3.463

>  <HBA_Count> (373)
1

>  <HBD_Count> (373)
1

>  <Num_RotatableBonds> (373)
3

>  <Name> (373)
Tubastatin A hydrochloride.cdx

$$$$
AG-1478.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (374)
874

>  <Formula> (374)
C16H14ClN3O2

>  <MolWeight> (374)
315.75426

>  <Item Name> (374)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (374)
S2728

>  <Synonyms> (374)
Tyrphostin AG-1478

>  <Target> (374)
EGFR

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (374)
153436-53-4

>  <ALogP> (374)
4.109

>  <HBA_Count> (374)
4

>  <HBD_Count> (374)
1

>  <Num_RotatableBonds> (374)
4

>  <Name> (374)
AG-1478.cdx

$$$$
PF-04691502.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (375)
875

>  <Formula> (375)
C22H27N5O4

>  <MolWeight> (375)
425.48088

>  <Item Name> (375)
PF-04691502

>  <Catalog Number> (375)
S2743

>  <Synonyms> (375)
N/A

>  <Target> (375)
mTOR, PI3K, Akt

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (375)
1013101-36-4

>  <ALogP> (375)
1.616

>  <HBA_Count> (375)
6

>  <HBD_Count> (375)
2

>  <Num_RotatableBonds> (375)
6

>  <Name> (375)
PF-04691502.cdx

$$$$
Lonidamine.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (376)
907

>  <Formula> (376)
C15H10Cl2N2O2

>  <MolWeight> (376)
321.1581

>  <Item Name> (376)
Lonidamine

>  <Catalog Number> (376)
S2610

>  <Synonyms> (376)
N/A

>  <Target> (376)
Others

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/lonidamine.html

>  <CAS Number> (376)
50264-69-2

>  <ALogP> (376)
4.65

>  <HBA_Count> (376)
2

>  <HBD_Count> (376)
0

>  <Num_RotatableBonds> (376)
3

>  <Name> (376)
Lonidamine.cdx

$$$$
Pioglitazone.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (377)
912

>  <Formula> (377)
C19H20N2O3S

>  <MolWeight> (377)
356.4387

>  <Item Name> (377)
Pioglitazone (Actos)

>  <Catalog Number> (377)
S2590

>  <Synonyms> (377)
N/A

>  <Target> (377)
PPAR

>  <Form> (377)
Free Base

>  <URL> (377)
http://www.selleckchem.com/products/pioglitazone-actos.html

>  <CAS Number> (377)
111025-46-8

>  <ALogP> (377)
3.907

>  <HBA_Count> (377)
4

>  <HBD_Count> (377)
1

>  <Num_RotatableBonds> (377)
7

>  <Name> (377)
Pioglitazone.cdx

$$$$
10-DAB.cdx
csChFnd80/08021710302D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2413    9.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2413    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4538    7.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   10.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1538    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    6.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   11.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   10.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   11.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   11.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    6.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  6  9  1  1  0  0  0
  1 10  1  1  0  0  0
  4 11  1  6  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
  2 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 14 30  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (378)
918

>  <Formula> (378)
C29H36O10

>  <MolWeight> (378)
544.59014

>  <Item Name> (378)
10-DAB (10-Deacetylbaccatin)

>  <Catalog Number> (378)
S2409

>  <Synonyms> (378)
N/A

>  <Target> (378)
Others

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

>  <CAS Number> (378)
32981-86-5

>  <ALogP> (378)
0.364

>  <HBA_Count> (378)
6

>  <HBD_Count> (378)
3

>  <Num_RotatableBonds> (378)
5

>  <Name> (378)
10-DAB.cdx

$$$$
Geniposidic acid.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  6  0  0  0
 15 19  1  1  0  0  0
 13 20  1  1  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (379)
922

>  <Formula> (379)
C16H22O10

>  <MolWeight> (379)
374.33988

>  <Item Name> (379)
Geniposidic acid

>  <Catalog Number> (379)
S2413

>  <Synonyms> (379)
N/A

>  <Target> (379)
Immunology & Inflammation related

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/geniposidic-acid.html

>  <CAS Number> (379)
27741-01-1

>  <ALogP> (379)
-2.291

>  <HBA_Count> (379)
4

>  <HBD_Count> (379)
5

>  <Num_RotatableBonds> (379)
5

>  <Name> (379)
Geniposidic acid.cdx

$$$$
Cytidine.cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (380)
932

>  <Formula> (380)
C9H13N3O5

>  <MolWeight> (380)
243.21662

>  <Item Name> (380)
Cytidine

>  <Catalog Number> (380)
S2053

>  <Synonyms> (380)
N/A

>  <Target> (380)
Others

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/cytidine.html

>  <CAS Number> (380)
65-46-3

>  <ALogP> (380)
-2.396

>  <HBA_Count> (380)
3

>  <HBD_Count> (380)
4

>  <Num_RotatableBonds> (380)
2

>  <Name> (380)
Cytidine.cdx

$$$$
Gimeracil.cdx
csChFnd80/08021710302D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (381)
934

>  <Formula> (381)
C5H4ClNO2

>  <MolWeight> (381)
145.54376

>  <Item Name> (381)
Gimeracil

>  <Catalog Number> (381)
S2055

>  <Synonyms> (381)
N/A

>  <Target> (381)
Dehydrogenase

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (381)
103766-25-2

>  <ALogP> (381)
-0.493

>  <HBA_Count> (381)
1

>  <HBD_Count> (381)
2

>  <Num_RotatableBonds> (381)
0

>  <Name> (381)
Gimeracil.cdx

$$$$
PHA-848125.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    8.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    8.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691    9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    8.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   11.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   11.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   10.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (382)
948

>  <Formula> (382)
C25H32N8O

>  <MolWeight> (382)
460.57458

>  <Item Name> (382)
PHA-848125

>  <Catalog Number> (382)
S2751

>  <Synonyms> (382)
N/A

>  <Target> (382)
CDK

>  <Form> (382)
Free Base

>  <URL> (382)
http://www.selleckchem.com/products/pha-848125.html

>  <CAS Number> (382)
802539-81-7

>  <ALogP> (382)
3.825

>  <HBA_Count> (382)
4

>  <HBD_Count> (382)
2

>  <Num_RotatableBonds> (382)
4

>  <Name> (382)
PHA-848125.cdx

$$$$
AT13387.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.0414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (383)
952

>  <Formula> (383)
C24H31N3O3

>  <MolWeight> (383)
409.52124

>  <Item Name> (383)
Onalespib (AT13387)

>  <Catalog Number> (383)
S1163

>  <Synonyms> (383)
N/A

>  <Target> (383)
HSP

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/at13387.html

>  <CAS Number> (383)
912999-49-6

>  <ALogP> (383)
3.322

>  <HBA_Count> (383)
1

>  <HBD_Count> (383)
2

>  <Num_RotatableBonds> (383)
4

>  <Name> (383)
AT13387.cdx

$$$$
AZ628.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6220    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9420    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9420    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1502    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (384)
953

>  <Formula> (384)
C27H25N5O2

>  <MolWeight> (384)
451.5197

>  <Item Name> (384)
AZ628

>  <Catalog Number> (384)
S2746

>  <Synonyms> (384)
N/A

>  <Target> (384)
Raf

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/az628.html

>  <CAS Number> (384)
878739-06-1

>  <ALogP> (384)
4.57

>  <HBA_Count> (384)
3

>  <HBD_Count> (384)
2

>  <Num_RotatableBonds> (384)
5

>  <Name> (384)
AZ628.cdx

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.2929    3.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    6.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    8.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    6.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
  4 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 23  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (385)
955

>  <Formula> (385)
C20H20N4O3

>  <MolWeight> (385)
364.3978

>  <Item Name> (385)
Ganetespib (STA-9090)

>  <Catalog Number> (385)
S1159

>  <Synonyms> (385)
N/A

>  <Target> (385)
HSP

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

>  <CAS Number> (385)
888216-25-9

>  <ALogP> (385)
3.866

>  <HBA_Count> (385)
2

>  <HBD_Count> (385)
3

>  <Num_RotatableBonds> (385)
3

>  <Name> (385)
Ganetespib(STA-9090).cdx

$$$$
GW788388(1).cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9937    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    4.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4713    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2101    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1066    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7143    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4232    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9066    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1066    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 25  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (386)
956

>  <Formula> (386)
C25H23N5O2

>  <MolWeight> (386)
425.48242

>  <Item Name> (386)
GW788388

>  <Catalog Number> (386)
S2750

>  <Synonyms> (386)
N/A

>  <Target> (386)
TGF-beta/Smad

>  <Form> (386)
Free Base

>  <URL> (386)
http://www.selleckchem.com/products/gw788388.html

>  <CAS Number> (386)
452342-67-5

>  <ALogP> (386)
2.862

>  <HBA_Count> (386)
5

>  <HBD_Count> (386)
2

>  <Num_RotatableBonds> (386)
5

>  <Name> (386)
GW788388(1).cdx

$$$$
Lapatinib freebase.cdx
csChFnd80/08021710302D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.0945    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3649    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5731    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.5731    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7856    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9980    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2104    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6311    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    6.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    4.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    5.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    4.8389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    3.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    4.0530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    5.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    5.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (387)
957

>  <Formula> (387)
C29H26ClFN4O4S

>  <MolWeight> (387)
581.0575432

>  <Item Name> (387)
Lapatinib

>  <Catalog Number> (387)
S2111

>  <Synonyms> (387)
N/A

>  <Target> (387)
EGFR, HER2

>  <Form> (387)
Free Base

>  <URL> (387)
http://www.selleckchem.com/products/lapatinib.html

>  <CAS Number> (387)
231277-92-2

>  <ALogP> (387)
6.041

>  <HBA_Count> (387)
6

>  <HBD_Count> (387)
2

>  <Num_RotatableBonds> (387)
11

>  <Name> (387)
Lapatinib freebase.cdx

$$$$
NVP-BGT226.cdx
csChFnd80/08021710302D

 47 51  0  0  0  0  0  0  0  0999 V2000
   12.0829    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    6.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829    7.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829    9.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   11.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822    8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4149   10.2446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    9.3458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3137    8.4805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434    8.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    9.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   10.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   10.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    9.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    8.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 25 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 26 33  1  0  0  0  0
 21 23  1  0  0  0  0
 20 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 44 46  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <Mol_ID> (388)
958

>  <Formula> (388)
C32H29F3N6O6

>  <MolWeight> (388)
650.6044696

>  <Item Name> (388)
NVP-BGT226

>  <Catalog Number> (388)
S2749

>  <Synonyms> (388)
N/A

>  <Target> (388)
PI3K, mTOR

>  <Form> (388)
Maleate

>  <URL> (388)
http://www.selleckchem.com/products/nvp-bgt226.html

>  <CAS Number> (388)
1245537-68-1

>  <ALogP> (388)
1.618

>  <HBA_Count> (388)
6

>  <HBD_Count> (388)
1

>  <Num_RotatableBonds> (388)
7

>  <Name> (388)
NVP-BGT226.cdx

$$$$
YM201636.cdx
csChFnd80/08021710302D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.5000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   13.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    4.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    5.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3273    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    2.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 20 31  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (389)
960

>  <Formula> (389)
C25H21N7O3

>  <MolWeight> (389)
467.47934

>  <Item Name> (389)
YM201636

>  <Catalog Number> (389)
S1219

>  <Synonyms> (389)
N/A

>  <Target> (389)
PI3K

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/ym201636.html

>  <CAS Number> (389)
371942-69-7

>  <ALogP> (389)
2.467

>  <HBA_Count> (389)
7

>  <HBD_Count> (389)
2

>  <Num_RotatableBonds> (389)
4

>  <Name> (389)
YM201636.cdx

$$$$
AG1024.cdx
csChFnd80/08021710302D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  3  0  0  0  0
  3  5  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 18  1  0  0  0  0
  6  7  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (390)
961

>  <Formula> (390)
C14H13BrN2O

>  <MolWeight> (390)
305.16982

>  <Item Name> (390)
AG-1024

>  <Catalog Number> (390)
S1234

>  <Synonyms> (390)
N/A

>  <Target> (390)
IGF-1R

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

>  <CAS Number> (390)
65678-07-1

>  <ALogP> (390)
3.922

>  <HBA_Count> (390)
0

>  <HBD_Count> (390)
1

>  <Num_RotatableBonds> (390)
2

>  <Name> (390)
AG1024.cdx

$$$$
3-Methyladenine.cdx
csChFnd80/08021710302D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (391)
965

>  <Formula> (391)
C6H7N5

>  <MolWeight> (391)
149.15328

>  <Item Name> (391)
3-Methyladenine (3-MA)

>  <Catalog Number> (391)
S2767

>  <Synonyms> (391)
3-MA

>  <Target> (391)
PI3K

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/3-methyladenine.html

>  <CAS Number> (391)
5142-23-4

>  <ALogP> (391)
-0.236

>  <HBA_Count> (391)
3

>  <HBD_Count> (391)
1

>  <Num_RotatableBonds> (391)
0

>  <Name> (391)
3-Methyladenine.cdx

$$$$
ARQ-197.cdx
csChFnd80/08021710302D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.7430    7.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    6.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4430    5.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8756    6.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025    6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630    4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    1.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6611    4.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4266    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9249    5.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    5.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (392)
966

>  <Formula> (392)
C23H19N3O2

>  <MolWeight> (392)
369.41586

>  <Item Name> (392)
ARQ 197 (Tivantinib)

>  <Catalog Number> (392)
S2753

>  <Synonyms> (392)
N/A

>  <Target> (392)
c-Met

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/arq-197.html

>  <CAS Number> (392)
905854-02-6

>  <ALogP> (392)
3.52

>  <HBA_Count> (392)
2

>  <HBD_Count> (392)
2

>  <Num_RotatableBonds> (392)
2

>  <Name> (392)
ARQ-197.cdx

$$$$
BX-795.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.9732    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3896    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5979    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8768    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8136    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1136    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7442    4.1923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3896    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 28 34  2  0  0  0  0
M  END
>  <Mol_ID> (393)
967

>  <Formula> (393)
C23H26IN7O2S

>  <MolWeight> (393)
591.46771

>  <Item Name> (393)
BX-795

>  <Catalog Number> (393)
S1274

>  <Synonyms> (393)
N/A

>  <Target> (393)
PDK-1, IKK

>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/bx-795.html

>  <CAS Number> (393)
702675-74-9

>  <ALogP> (393)
3.704

>  <HBA_Count> (393)
4

>  <HBD_Count> (393)
4

>  <Num_RotatableBonds> (393)
9

>  <Name> (393)
BX-795.cdx

$$$$
BX-912.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1932    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4932    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1237    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 24 28  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (394)
968

>  <Formula> (394)
C20H23BrN8O

>  <MolWeight> (394)
471.35362

>  <Item Name> (394)
BX-912

>  <Catalog Number> (394)
S1275

>  <Synonyms> (394)
N/A

>  <Target> (394)
PDK-1

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/bx-912.html

>  <CAS Number> (394)
702674-56-4

>  <ALogP> (394)
2.798

>  <HBA_Count> (394)
4

>  <HBD_Count> (394)
4

>  <Num_RotatableBonds> (394)
7

>  <Name> (394)
BX-912.cdx

$$$$
NVP-BVU972.cdx
csChFnd80/08021710302D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    5.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0211    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5885    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (395)
970

>  <Formula> (395)
C20H16N6

>  <MolWeight> (395)
340.38124

>  <Item Name> (395)
NVP-BVU972

>  <Catalog Number> (395)
S2761

>  <Synonyms> (395)
N/A

>  <Target> (395)
c-Met

>  <Form> (395)
Free Base

>  <URL> (395)
http://www.selleckchem.com/products/nvp-bvu972.html

>  <CAS Number> (395)
1185763-69-2

>  <ALogP> (395)
2.867

>  <HBA_Count> (395)
4

>  <HBD_Count> (395)
0

>  <Num_RotatableBonds> (395)
3

>  <Name> (395)
NVP-BVU972.cdx

$$$$
Dalcetrapib£¨JTT-705£©.cdx
csChFnd80/08021710302D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.3462    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    8.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    5.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    7.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    7.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    8.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    9.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (396)
972

>  <Formula> (396)
C23H35NO2S

>  <MolWeight> (396)
389.5945

>  <Item Name> (396)
Dalcetrapib£¨JTT-705£©

>  <Catalog Number> (396)
S2772

>  <Synonyms> (396)
N/A

>  <Target> (396)
CETP

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/dalcetrapib-jtt-705.html

>  <CAS Number> (396)
211513-37-0

>  <ALogP> (396)
7.025

>  <HBA_Count> (396)
2

>  <HBD_Count> (396)
1

>  <Num_RotatableBonds> (396)
9

>  <Name> (396)
Dalcetrapib£¨JTT-705£©.cdx

$$$$
RG108.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.9792    4.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    4.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    3.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  1  0  0  0
M  END
>  <Mol_ID> (397)
973

>  <Formula> (397)
C19H14N2O4

>  <MolWeight> (397)
334.32546

>  <Item Name> (397)
RG108

>  <Catalog Number> (397)
S2821

>  <Synonyms> (397)
N/A

>  <Target> (397)
Transferases

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/rg108.html

>  <CAS Number> (397)
48208-26-0

>  <ALogP> (397)
2.677

>  <HBA_Count> (397)
3

>  <HBD_Count> (397)
1

>  <Num_RotatableBonds> (397)
4

>  <Name> (397)
RG108.cdx

$$$$
Canagliflozin.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0636    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    4.0793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (398)
975

>  <Formula> (398)
C24H25FO5S

>  <MolWeight> (398)
444.5157032

>  <Item Name> (398)
Canagliflozin

>  <Catalog Number> (398)
S2760

>  <Synonyms> (398)
N/A

>  <Target> (398)
SGLT

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (398)
842133-18-0

>  <ALogP> (398)
3.446

>  <HBA_Count> (398)
1

>  <HBD_Count> (398)
4

>  <Num_RotatableBonds> (398)
5

>  <Name> (398)
Canagliflozin.cdx

$$$$
BMS265246.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
  1  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (399)
979

>  <Formula> (399)
C18H17F2N3O2

>  <MolWeight> (399)
345.3432864

>  <Item Name> (399)
BMS-265246

>  <Catalog Number> (399)
S2014

>  <Synonyms> (399)
N/A

>  <Target> (399)
CDK

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/bms-265246.html

>  <CAS Number> (399)
582315-72-8

>  <ALogP> (399)
4.135

>  <HBA_Count> (399)
4

>  <HBD_Count> (399)
1

>  <Num_RotatableBonds> (399)
6

>  <Name> (399)
BMS265246.cdx

$$$$
SB505124.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771    4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    8.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (400)
981

>  <Formula> (400)
C20H21N3O2

>  <MolWeight> (400)
335.39964

>  <Item Name> (400)
SB-505124

>  <Catalog Number> (400)
S2186

>  <Synonyms> (400)
N/A

>  <Target> (400)
TGF-beta/Smad

>  <Form> (400)
Free Base

>  <URL> (400)
http://www.selleckchem.com/products/sb-505124.html

>  <CAS Number> (400)
694433-59-5

>  <ALogP> (400)
4.609

>  <HBA_Count> (400)
4

>  <HBD_Count> (400)
1

>  <Num_RotatableBonds> (400)
3

>  <Name> (400)
SB505124.cdx

$$$$
Nocodazole.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (401)
983

>  <Formula> (401)
C14H11N3O3S

>  <MolWeight> (401)
301.32044

>  <Item Name> (401)
Nocodazole

>  <Catalog Number> (401)
S2775

>  <Synonyms> (401)
N/A

>  <Target> (401)
Microtubule Associated

>  <Form> (401)
Free Base

>  <URL> (401)
http://www.selleckchem.com/products/nocodazole.html

>  <CAS Number> (401)
31430-18-9

>  <ALogP> (401)
3.008

>  <HBA_Count> (401)
4

>  <HBD_Count> (401)
2

>  <Num_RotatableBonds> (401)
4

>  <Name> (401)
Nocodazole.cdx

$$$$
CPI-613.cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    6.3736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3188    7.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    6.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    6.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    5.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    5.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056    5.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424    4.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    7.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (402)
984

>  <Formula> (402)
C22H28O2S2

>  <MolWeight> (402)
388.58652

>  <Item Name> (402)
CPI-613

>  <Catalog Number> (402)
S2776

>  <Synonyms> (402)
N/A

>  <Target> (402)
Dehydrogenase

>  <Form> (402)
Free Base

>  <URL> (402)
http://www.selleckchem.com/products/cpi-613.html

>  <CAS Number> (402)
95809-78-2

>  <ALogP> (402)
5.63

>  <HBA_Count> (402)
1

>  <HBD_Count> (402)
0

>  <Num_RotatableBonds> (402)
13

>  <Name> (402)
CPI-613.cdx

$$$$
M344.cdx
csChFnd80/08021710302D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (403)
986

>  <Formula> (403)
C16H25N3O3

>  <MolWeight> (403)
307.388

>  <Item Name> (403)
M344

>  <Catalog Number> (403)
S2779

>  <Synonyms> (403)
N/A

>  <Target> (403)
HDAC

>  <Form> (403)
Free Base

>  <URL> (403)
http://www.selleckchem.com/products/m344.html

>  <CAS Number> (403)
251456-60-7

>  <ALogP> (403)
2.004

>  <HBA_Count> (403)
2

>  <HBD_Count> (403)
2

>  <Num_RotatableBonds> (403)
9

>  <Name> (403)
M344.cdx

$$$$
RITA (NSC 652287).cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.5024    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2317    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    3.2870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6036    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (404)
987

>  <Formula> (404)
C14H12O3S2

>  <MolWeight> (404)
292.37328

>  <Item Name> (404)
RITA (NSC 652287)

>  <Catalog Number> (404)
S2781

>  <Synonyms> (404)
SOS BISMETHANOL

>  <Target> (404)
p53

>  <Form> (404)
Free Base

>  <URL> (404)
http://www.selleckchem.com/products/rita-nsc-652287.html

>  <CAS Number> (404)
213261-59-7

>  <ALogP> (404)
3.407

>  <HBA_Count> (404)
1

>  <HBD_Count> (404)
2

>  <Num_RotatableBonds> (404)
4

>  <Name> (404)
RITA (NSC 652287).cdx

$$$$
AZD2014.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (405)
988

>  <Formula> (405)
C25H30N6O3

>  <MolWeight> (405)
462.5441

>  <Item Name> (405)
AZD2014

>  <Catalog Number> (405)
S2783

>  <Synonyms> (405)
N/A

>  <Target> (405)
mTOR

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/azd2014.html

>  <CAS Number> (405)
1009298-59-2

>  <ALogP> (405)
3.103

>  <HBA_Count> (405)
6

>  <HBD_Count> (405)
1

>  <Num_RotatableBonds> (405)
4

>  <Name> (405)
AZD2014.cdx

$$$$
TAK-285.cdx
csChFnd80/08021710302D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4887    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    4.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3582    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (406)
989

>  <Formula> (406)
C26H25ClF3N5O3

>  <MolWeight> (406)
547.9566096

>  <Item Name> (406)
TAK-285

>  <Catalog Number> (406)
S2784

>  <Synonyms> (406)
N/A

>  <Target> (406)
EGFR, HER2

>  <Form> (406)
Free Base

>  <URL> (406)
http://www.selleckchem.com/products/tak-285.html

>  <CAS Number> (406)
871026-44-7

>  <ALogP> (406)
5.586

>  <HBA_Count> (406)
4

>  <HBD_Count> (406)
2

>  <Num_RotatableBonds> (406)
10

>  <Name> (406)
TAK-285.cdx

$$$$
CP-690550.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (407)
992

>  <Formula> (407)
C16H20N6O

>  <MolWeight> (407)
312.3696

>  <Item Name> (407)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (407)
S2789

>  <Synonyms> (407)
Tasocitinib

>  <Target> (407)
JAK

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (407)
477600-75-2

>  <ALogP> (407)
1.512

>  <HBA_Count> (407)
3

>  <HBD_Count> (407)
1

>  <Num_RotatableBonds> (407)
3

>  <Name> (407)
CP-690550.cdx

$$$$
WP1066.cdx
csChFnd80/08021710302D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  3  0  0  0  0
  2 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (408)
995

>  <Formula> (408)
C17H14BrN3O

>  <MolWeight> (408)
356.21656

>  <Item Name> (408)
WP1066

>  <Catalog Number> (408)
S2796

>  <Synonyms> (408)
N/A

>  <Target> (408)
JAK

>  <Form> (408)
Free Base

>  <URL> (408)
http://www.selleckchem.com/products/wp1066.html

>  <CAS Number> (408)
857064-38-1

>  <ALogP> (408)
3.566

>  <HBA_Count> (408)
2

>  <HBD_Count> (408)
1

>  <Num_RotatableBonds> (408)
4

>  <Name> (408)
WP1066.cdx

$$$$
Cabazitaxel.cdx
csChFnd80/08021710302D

 62 67  0  0  0  0  0  0  0  0999 V2000
   14.5113    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238    7.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238   10.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2989   10.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0865    8.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4238    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6362    7.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0865    5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6512    5.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238   11.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0761   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    9.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   11.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   10.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   11.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2885    8.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4050    5.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2113    7.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0363    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2487    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8818    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6694    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9366    4.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6613    9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    7.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    5.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4576    7.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2494    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    9.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9487    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    5.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  6 18  1  1  0  0  0
 18 19  1  0  0  0  0
  1 20  1  1  0  0  0
  7 21  2  0  0  0  0
  8 22  1  1  0  0  0
 22 23  1  0  0  0  0
  4 24  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 37  1  1  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  6  0  0  0
 45 47  1  0  0  0  0
 45 48  1  1  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 30 59  1  0  0  0  0
 17 59  1  6  0  0  0
 25 60  1  0  0  0  0
  3 60  1  6  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (409)
998

>  <Formula> (409)
C45H57NO14

>  <MolWeight> (409)
835.93238

>  <Item Name> (409)
Cabazitaxel (Jevtana)

>  <Catalog Number> (409)
S3022

>  <Synonyms> (409)
XRP-6258

>  <Target> (409)
Microtubule Associated

>  <Form> (409)
Free Base

>  <URL> (409)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

>  <CAS Number> (409)
183133-96-2

>  <ALogP> (409)
3.403

>  <HBA_Count> (409)
12

>  <HBD_Count> (409)
2

>  <Num_RotatableBonds> (409)
15

>  <Name> (409)
Cabazitaxel.cdx

$$$$
Piceatannol.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1002

>  <Formula> (410)
C14H12O4

>  <MolWeight> (410)
244.24268

>  <Item Name> (410)
Piceatannol

>  <Catalog Number> (410)
S3026

>  <Synonyms> (410)
N/A

>  <Target> (410)
Others

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/piceatannol.html

>  <CAS Number> (410)
10083-24-6

>  <ALogP> (410)
2.848

>  <HBA_Count> (410)
0

>  <HBD_Count> (410)
4

>  <Num_RotatableBonds> (410)
2

>  <Name> (410)
Piceatannol.cdx

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/08021710302D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    8.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 18  1  0  0  0  0
  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1003

>  <Formula> (411)
C25H22N6O2

>  <MolWeight> (411)
438.48118

>  <Item Name> (411)
Sotrastaurin (AEB071)

>  <Catalog Number> (411)
S2791

>  <Synonyms> (411)
N/A

>  <Target> (411)
PKC

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (411)
425637-18-9

>  <ALogP> (411)
3.483

>  <HBA_Count> (411)
4

>  <HBD_Count> (411)
2

>  <Num_RotatableBonds> (411)
3

>  <Name> (411)
Sotrastaurin£¨AEB071£©.cdx

$$$$
Lonafarnib.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    5.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    3.0542    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   10.5260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    4.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    6.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467    6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498    6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0611    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8404    6.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    4.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (412)
1005

>  <Formula> (412)
C27H31Br2ClN4O2

>  <MolWeight> (412)
638.82164

>  <Item Name> (412)
Lonafarnib (SCH66336)

>  <Catalog Number> (412)
S2797

>  <Synonyms> (412)
N/A

>  <Target> (412)
Transferase

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (412)
193275-84-2

>  <ALogP> (412)
5.271

>  <HBA_Count> (412)
3

>  <HBD_Count> (412)
1

>  <Num_RotatableBonds> (412)
3

>  <Name> (412)
Lonafarnib.cdx

$$$$
Sirtinol.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1008

>  <Formula> (413)
C26H22N2O2

>  <MolWeight> (413)
394.46508

>  <Item Name> (413)
Sirtinol

>  <Catalog Number> (413)
S2804

>  <Synonyms> (413)
N/A

>  <Target> (413)
Sirtuin

>  <Form> (413)
Free Base

>  <URL> (413)
http://www.selleckchem.com/products/sirtinol.html

>  <CAS Number> (413)
410536-97-9

>  <ALogP> (413)
5.262

>  <HBA_Count> (413)
2

>  <HBD_Count> (413)
2

>  <Num_RotatableBonds> (413)
5

>  <Name> (413)
Sirtinol.cdx

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/08021710302D

 29 34  0  0  0  0  0  0  0  0999 V2000
    7.2704    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    8.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (414)
1010

>  <Formula> (414)
C26H32N2O

>  <MolWeight> (414)
388.54508

>  <Item Name> (414)
Galeterone (TOK-001)

>  <Catalog Number> (414)
S2803

>  <Synonyms> (414)
VN124-1

>  <Target> (414)
Androgen Receptor, P450

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/galeterone-tok-001.html

>  <CAS Number> (414)
851983-85-2

>  <ALogP> (414)
4.897

>  <HBA_Count> (414)
1

>  <HBD_Count> (414)
1

>  <Num_RotatableBonds> (414)
1

>  <Name> (414)
VN124-1£¨TOK-001£©.cdx

$$$$
Aminoglutethimide .cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (415)
1012

>  <Formula> (415)
C13H16N2O2

>  <MolWeight> (415)
232.27834

>  <Item Name> (415)
Aminoglutethimide (Cytadren)

>  <Catalog Number> (415)
S1672

>  <Synonyms> (415)
N/A

>  <Target> (415)
Aromatase

>  <Form> (415)
Free Base

>  <URL> (415)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (415)
125-84-8

>  <ALogP> (415)
1.285

>  <HBA_Count> (415)
2

>  <HBD_Count> (415)
2

>  <Num_RotatableBonds> (415)
2

>  <Name> (415)
Aminoglutethimide .cdx

$$$$
AZD4547.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    5.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285    3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8160    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3854    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0312    4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6389    4.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9881    3.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5576    2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9499    1.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7728    3.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2034    4.3428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8110    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0234    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5174    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  1  0  0  0
 29 34  1  1  0  0  0
M  END
>  <Mol_ID> (416)
1014

>  <Formula> (416)
C26H33N5O3

>  <MolWeight> (416)
463.57192

>  <Item Name> (416)
AZD4547

>  <Catalog Number> (416)
S2801

>  <Synonyms> (416)
N/A

>  <Target> (416)
FGFR

>  <Form> (416)
Free Base

>  <URL> (416)
http://www.selleckchem.com/products/azd4547.html

>  <CAS Number> (416)
1035270-39-3

>  <ALogP> (416)
4.204

>  <HBA_Count> (416)
4

>  <HBD_Count> (416)
3

>  <Num_RotatableBonds> (416)
8

>  <Name> (416)
AZD4547.cdx

$$$$
GSK2118436.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    3.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    2.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    4.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    4.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    3.9944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.7493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859    5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2880    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    6.5335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539    7.0840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    7.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921    5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598    9.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    9.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2522    9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   10.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9845    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2845    4.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845    4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2845    2.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    3.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 24 31  1  0  0  0  0
 15 23  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (417)
1017

>  <Formula> (417)
C23H20F3N5O2S2

>  <MolWeight> (417)
519.5624096

>  <Item Name> (417)
Dabrafenib (GSK2118436)

>  <Catalog Number> (417)
S2807

>  <Synonyms> (417)
N/A

>  <Target> (417)
Raf

>  <Form> (417)
Free Base

>  <URL> (417)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

>  <CAS Number> (417)
1195765-45-7

>  <ALogP> (417)
5.377

>  <HBA_Count> (417)
5

>  <HBD_Count> (417)
2

>  <Num_RotatableBonds> (417)
6

>  <Name> (417)
GSK2118436.cdx

$$$$
Torin 2.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (418)
1019

>  <Formula> (418)
C24H15F3N4O

>  <MolWeight> (418)
432.3973096

>  <Item Name> (418)
Torin 2

>  <Catalog Number> (418)
S2817

>  <Synonyms> (418)
N/A

>  <Target> (418)
mTOR

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/torin-2.html

>  <CAS Number> (418)
1223001-51-1

>  <ALogP> (418)
4.323

>  <HBA_Count> (418)
3

>  <HBD_Count> (418)
1

>  <Num_RotatableBonds> (418)
3

>  <Name> (418)
Torin 2.cdx

$$$$
BYL-719.cdx
csChFnd80/08021710302D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4156    5.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7226    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4008    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    3.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625    5.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    3.5967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1020

>  <Formula> (419)
C19H22F3N5O2S

>  <MolWeight> (419)
441.4704896

>  <Item Name> (419)
Alpelisib (BYL719)

>  <Catalog Number> (419)
S2814

>  <Synonyms> (419)
N/A

>  <Target> (419)
PI3K

>  <Form> (419)
Free Base

>  <URL> (419)
http://www.selleckchem.com/products/byl719.html

>  <CAS Number> (419)
1217486-61-7

>  <ALogP> (419)
2.826

>  <HBA_Count> (419)
4

>  <HBD_Count> (419)
2

>  <Num_RotatableBonds> (419)
5

>  <Name> (419)
BYL-719.cdx

$$$$
CEP33779.cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.5903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    6.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    8.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (420)
1022

>  <Formula> (420)
C24H26N6O2S

>  <MolWeight> (420)
462.56724

>  <Item Name> (420)
CEP33779

>  <Catalog Number> (420)
S2806

>  <Synonyms> (420)
N/A

>  <Target> (420)
JAK

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/cep33779.html

>  <CAS Number> (420)
1257704-57-6

>  <ALogP> (420)
3.86

>  <HBA_Count> (420)
4

>  <HBD_Count> (420)
1

>  <Num_RotatableBonds> (420)
5

>  <Name> (420)
CEP33779.cdx

$$$$
CI994.cdx
csChFnd80/08021710302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (421)
1023

>  <Formula> (421)
C15H15N3O2

>  <MolWeight> (421)
269.2985

>  <Item Name> (421)
CI994 (Tacedinaline)

>  <Catalog Number> (421)
S2818

>  <Synonyms> (421)
PD-123654

>  <Target> (421)
HDAC

>  <Form> (421)
Free Base

>  <URL> (421)
http://www.selleckchem.com/products/ci994-tacedinaline.html

>  <CAS Number> (421)
112522-64-2

>  <ALogP> (421)
0.988

>  <HBA_Count> (421)
2

>  <HBD_Count> (421)
3

>  <Num_RotatableBonds> (421)
3

>  <Name> (421)
CI994.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/08021710302D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (422)
1025

>  <Formula> (422)
C27H30ClNO10

>  <MolWeight> (422)
563.9808

>  <Item Name> (422)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (422)
S3035

>  <Synonyms> (422)
N/A

>  <Target> (422)
Telomerase

>  <Form> (422)
Hydrochloride

>  <URL> (422)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (422)
23541-50-6

>  <ALogP> (422)
1.01

>  <HBA_Count> (422)
6

>  <HBD_Count> (422)
4

>  <Num_RotatableBonds> (422)
4

>  <Name> (422)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (423)
1026

>  <Formula> (423)
C23H25ClN6O3

>  <MolWeight> (423)
468.936

>  <Item Name> (423)
NVP-TAE226

>  <Catalog Number> (423)
S2820

>  <Synonyms> (423)
N/A

>  <Target> (423)
FAK

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/nvp-tae226.html

>  <CAS Number> (423)
761437-28-9

>  <ALogP> (423)
3.917

>  <HBA_Count> (423)
5

>  <HBD_Count> (423)
3

>  <Num_RotatableBonds> (423)
7

>  <Name> (423)
NVP-TAE226.cdx

$$$$
CP 673451.cdx
csChFnd80/08021710302D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    6.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0440    7.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165    5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7550    5.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4026    7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153    8.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491    9.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   10.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956   10.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
  8 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (424)
1029

>  <Formula> (424)
C24H27N5O2

>  <MolWeight> (424)
417.50348

>  <Item Name> (424)
CP 673451

>  <Catalog Number> (424)
S1536

>  <Synonyms> (424)
CP673451

>  <Target> (424)
Others

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/CP-673451.html

>  <CAS Number> (424)
343787-29-1

>  <ALogP> (424)
3.011

>  <HBA_Count> (424)
4

>  <HBD_Count> (424)
1

>  <Num_RotatableBonds> (424)
6

>  <Name> (424)
CP 673451.cdx

$$$$
Sodium valproate.cdx
csChFnd80/08021710302D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (425)
1031

>  <Formula> (425)
C8H15NaO2

>  <MolWeight> (425)
166.19327

>  <Item Name> (425)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (425)
S1168

>  <Synonyms> (425)
N/A

>  <Target> (425)
GABA Receptor, HDAC

>  <Form> (425)
Sodium salt 

>  <URL> (425)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (425)
1069-66-5

>  <ALogP> (425)
1.275

>  <HBA_Count> (425)
0

>  <HBD_Count> (425)
0

>  <Num_RotatableBonds> (425)
5

>  <Name> (425)
Sodium valproate.cdx

$$$$
Thalidomide.cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (426)
1032

>  <Formula> (426)
C13H10N2O4

>  <MolWeight> (426)
258.2295

>  <Item Name> (426)
Thalidomide

>  <Catalog Number> (426)
S1193

>  <Synonyms> (426)
Thalomid

>  <Target> (426)
E3 Ligase ,TNF-alpha

>  <Form> (426)
Free Base

>  <URL> (426)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (426)
50-35-1

>  <ALogP> (426)
0.097

>  <HBA_Count> (426)
4

>  <HBD_Count> (426)
1

>  <Num_RotatableBonds> (426)
1

>  <Name> (426)
Thalidomide.cdx

$$$$
Finasteride.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (427)
1033

>  <Formula> (427)
C23H36N2O2

>  <MolWeight> (427)
372.54414

>  <Item Name> (427)
Finasteride

>  <Catalog Number> (427)
S1197

>  <Synonyms> (427)
N/A

>  <Target> (427)
5-alpha Reductase

>  <Form> (427)
Free Base

>  <URL> (427)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (427)
98319-26-7

>  <ALogP> (427)
3.174

>  <HBA_Count> (427)
2

>  <HBD_Count> (427)
2

>  <Num_RotatableBonds> (427)
2

>  <Name> (427)
Finasteride.cdx

$$$$
Dacarbazine.cdx
csChFnd80/08021710302D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (428)
1035

>  <Formula> (428)
C6H10N6O

>  <MolWeight> (428)
182.1832

>  <Item Name> (428)
Dacarbazine (DTIC-Dome)

>  <Catalog Number> (428)
S1221

>  <Synonyms> (428)
DTIC

>  <Target> (428)
DNA/RNA Synthesis

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/Dacarbazine.html

>  <CAS Number> (428)
4342-03-4

>  <ALogP> (428)
-0.344

>  <HBA_Count> (428)
4

>  <HBD_Count> (428)
2

>  <Num_RotatableBonds> (428)
3

>  <Name> (428)
Dacarbazine.cdx

$$$$
TPCA-1.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (429)
1047

>  <Formula> (429)
C12H10FN3O2S

>  <MolWeight> (429)
279.2901032

>  <Item Name> (429)
TPCA-1

>  <Catalog Number> (429)
S2824

>  <Synonyms> (429)
N/A

>  <Target> (429)
IKK

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/tpca-1.html

>  <CAS Number> (429)
507475-17-4

>  <ALogP> (429)
1.544

>  <HBA_Count> (429)
2

>  <HBD_Count> (429)
3

>  <Num_RotatableBonds> (429)
3

>  <Name> (429)
TPCA-1.cdx

$$$$
AZD 6482.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
 17 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 15 26  1  0  0  0  0
 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (430)
1069

>  <Formula> (430)
C22H24N4O4

>  <MolWeight> (430)
408.45036

>  <Item Name> (430)
AZD6482

>  <Catalog Number> (430)
S1462

>  <Synonyms> (430)
N/A

>  <Target> (430)
PI3K

>  <Form> (430)
Free Base

>  <URL> (430)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (430)
1173900-33-8

>  <ALogP> (430)
2.003

>  <HBA_Count> (430)
4

>  <HBD_Count> (430)
1

>  <Num_RotatableBonds> (430)
5

>  <Name> (430)
AZD 6482.cdx

$$$$
ARN-509.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7715    5.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9041    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8940    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8536    5.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    5.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515    0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    6.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208    4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2576    3.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    6.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5845    4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2525    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8543    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.3578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    0.5620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  2  0  0  0  0
 12 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
 19 30  3  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (431)
1076

>  <Formula> (431)
C21H15F4N5O2S

>  <MolWeight> (431)
477.4347128

>  <Item Name> (431)
ARN-509

>  <Catalog Number> (431)
S2840

>  <Synonyms> (431)
N/A

>  <Target> (431)
Adrenergic Receptor

>  <Form> (431)
Free Base

>  <URL> (431)
http://www.selleckchem.com/products/arn-509.html

>  <CAS Number> (431)
956104-40-8

>  <ALogP> (431)
4.452

>  <HBA_Count> (431)
3

>  <HBD_Count> (431)
1

>  <Num_RotatableBonds> (431)
4

>  <Name> (431)
ARN-509.cdx

$$$$
carfilzomib(PR-171).cdx
csChFnd80/08021710302D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7154    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (432)
1079

>  <Formula> (432)
C40H57N5O7

>  <MolWeight> (432)
719.90988

>  <Item Name> (432)
Carfilzomib (PR-171)

>  <Catalog Number> (432)
S2853

>  <Synonyms> (432)
N/A

>  <Target> (432)
Proteasome

>  <Form> (432)
Free Base

>  <URL> (432)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (432)
868540-17-4

>  <ALogP> (432)
3.799

>  <HBA_Count> (432)
7

>  <HBD_Count> (432)
4

>  <Num_RotatableBonds> (432)
20

>  <Name> (432)
carfilzomib(PR-171).cdx

$$$$
BML-190.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0569    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    7.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    8.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6671    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3817    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3717    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0093    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7240    2.7809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  1  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 28  2  0  0  0  0
 25 29  1  0  0  0  0
  9 21  1  0  0  0  0
  2 11  1  0  0  0  0
  1 30  2  0  0  0  0
M  END
>  <Mol_ID> (433)
1083

>  <Formula> (433)
C23H23ClN2O4

>  <MolWeight> (433)
426.89272

>  <Item Name> (433)
BML-190

>  <Catalog Number> (433)
S2854

>  <Synonyms> (433)
Indomethacin Morpholinylamide

>  <Target> (433)
Cannabinoid Receptor

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/bml-190.html

>  <CAS Number> (433)
2854-32-2

>  <ALogP> (433)
3.707

>  <HBA_Count> (433)
4

>  <HBD_Count> (433)
0

>  <Num_RotatableBonds> (433)
4

>  <Name> (433)
BML-190.cdx

$$$$
StemRegenin 1.cdx
csChFnd80/08021710302D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    4.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    5.9512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5789    4.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0115    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    7.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712    7.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3809    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9503    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3427    1.6925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    5.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 13 18  2  0  0  0  0
  9 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 22 30  2  0  0  0  0
 23 27  2  0  0  0  0
 15 24  1  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (434)
1088

>  <Formula> (434)
C24H23N5OS

>  <MolWeight> (434)
429.53732

>  <Item Name> (434)
StemRegenin 1

>  <Catalog Number> (434)
S2858

>  <Synonyms> (434)
N/A

>  <Target> (434)
AhR

>  <Form> (434)
Free Base

>  <URL> (434)
http://www.selleckchem.com/products/stemRegenin-1.html

>  <CAS Number> (434)
1227633-49-9

>  <ALogP> (434)
5.19

>  <HBA_Count> (434)
3

>  <HBD_Count> (434)
2

>  <Num_RotatableBonds> (434)
6

>  <Name> (434)
StemRegenin 1.cdx

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (435)
1090

>  <Formula> (435)
C9H12ClN3O4

>  <MolWeight> (435)
261.66228

>  <Item Name> (435)
Cyclocytidine HCl

>  <Catalog Number> (435)
S1973

>  <Synonyms> (435)
N/A

>  <Target> (435)
DNA/RNA Synthesis

>  <Form> (435)
Hydrochloride

>  <URL> (435)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

>  <CAS Number> (435)
10212-25-6

>  <ALogP> (435)
-1.395

>  <HBA_Count> (435)
3

>  <HBD_Count> (435)
2

>  <Num_RotatableBonds> (435)
1

>  <Name> (435)
Cyclocytidine hydrochloride.cdx

$$$$
IMD0354.cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.1146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.9073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1091

>  <Formula> (436)
C15H8ClF6NO2

>  <MolWeight> (436)
383.6729392

>  <Item Name> (436)
IMD0354

>  <Catalog Number> (436)
S2864

>  <Synonyms> (436)
N/A

>  <Target> (436)
IKK

>  <Form> (436)
Free Base

>  <URL> (436)
http://www.selleckchem.com/products/imd-0354.html

>  <CAS Number> (436)
978-62-1

>  <ALogP> (436)
4.921

>  <HBA_Count> (436)
1

>  <HBD_Count> (436)
2

>  <Num_RotatableBonds> (436)
4

>  <Name> (436)
IMD0354.cdx

$$$$
T0070907.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 16  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (437)
1093

>  <Formula> (437)
C12H8ClN3O3

>  <MolWeight> (437)
277.66322

>  <Item Name> (437)
T0070907

>  <Catalog Number> (437)
S2871

>  <Synonyms> (437)
N/A

>  <Target> (437)
PPAR

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/t0070907.html

>  <CAS Number> (437)
313516-66-4

>  <ALogP> (437)
2.022

>  <HBA_Count> (437)
2

>  <HBD_Count> (437)
1

>  <Num_RotatableBonds> (437)
3

>  <Name> (437)
T0070907.cdx

$$$$
E7050.cdx
csChFnd80/08021710302D

 46 51  0  0  0  0  0  0  0  0999 V2000
   13.3115   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   12.5830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0611   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6611   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1982    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1982   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6189    8.3903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (438)
1094

>  <Formula> (438)
C33H37F2N7O4

>  <MolWeight> (438)
633.6881864

>  <Item Name> (438)
Golvatinib (E7050)

>  <Catalog Number> (438)
S2859

>  <Synonyms> (438)
E7050

>  <Target> (438)
c-Met, VEGFR

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/golvatinib-e7050.html

>  <CAS Number> (438)
928037-13-2

>  <ALogP> (438)
3.173

>  <HBA_Count> (438)
5

>  <HBD_Count> (438)
3

>  <Num_RotatableBonds> (438)
8

>  <Name> (438)
E7050.cdx

$$$$
WHI-P154.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1096

>  <Formula> (439)
C16H14BrN3O3

>  <MolWeight> (439)
376.20466

>  <Item Name> (439)
WHI-P154

>  <Catalog Number> (439)
S2867

>  <Synonyms> (439)
N/A

>  <Target> (439)
JAK, EGFR

>  <Form> (439)
Free Base

>  <URL> (439)
http://www.selleckchem.com/products/whi-p154.html

>  <CAS Number> (439)
211555-04-3

>  <ALogP> (439)
3.95

>  <HBA_Count> (439)
4

>  <HBD_Count> (439)
2

>  <Num_RotatableBonds> (439)
4

>  <Name> (439)
WHI-P154.cdx

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/08021710302D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (440)
1114

>  <Formula> (440)
C9H10O3

>  <MolWeight> (440)
166.1739

>  <Item Name> (440)
Apocynin (Acetovanillone)

>  <Catalog Number> (440)
S2425

>  <Synonyms> (440)
N/A

>  <Target> (440)
NADPH oxidase

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

>  <CAS Number> (440)
498-02-2

>  <ALogP> (440)
1.311

>  <HBA_Count> (440)
2

>  <HBD_Count> (440)
1

>  <Num_RotatableBonds> (440)
2

>  <Name> (440)
Apocynin (acetovanillone).cdx

$$$$
Gambogic acid.cdx
csChFnd80/08021710302D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (441)
1115

>  <Formula> (441)
C38H44O8

>  <MolWeight> (441)
628.75116

>  <Item Name> (441)
Gambogic Acid

>  <Catalog Number> (441)
S2448

>  <Synonyms> (441)
N/A

>  <Target> (441)
Bcl-2,Caspase

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (441)
2752-65-0

>  <ALogP> (441)
6.957

>  <HBA_Count> (441)
6

>  <HBD_Count> (441)
1

>  <Num_RotatableBonds> (441)
8

>  <Name> (441)
Gambogic acid.cdx

$$$$
U-104.cdx
csChFnd80/08021710302D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (442)
1118

>  <Formula> (442)
C13H12FN3O3S

>  <MolWeight> (442)
309.3160832

>  <Item Name> (442)
U-104

>  <Catalog Number> (442)
S2866

>  <Synonyms> (442)
N/A

>  <Target> (442)
Carbonic Anhydrase

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (442)
178606-66-1

>  <ALogP> (442)
1.433

>  <HBA_Count> (442)
3

>  <HBD_Count> (442)
3

>  <Num_RotatableBonds> (442)
3

>  <Name> (442)
U-104.cdx

$$$$
GW4064.cdx
csChFnd80/08021710302D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6990    5.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9365    6.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5842    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1803    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1903    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5527    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9050    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8949    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5326    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5225    3.7361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8380    2.4809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4962    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7152    8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    6.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 28 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (443)
1122

>  <Formula> (443)
C28H22Cl3NO4

>  <MolWeight> (443)
542.83758

>  <Item Name> (443)
GW 4064

>  <Catalog Number> (443)
S2782

>  <Synonyms> (443)
N/A

>  <Target> (443)
FXR

>  <Form> (443)
Free Base

>  <URL> (443)
http://www.selleckchem.com/products/gw-4064.html

>  <CAS Number> (443)
278779-30-9

>  <ALogP> (443)
8.682

>  <HBA_Count> (443)
4

>  <HBD_Count> (443)
0

>  <Num_RotatableBonds> (443)
8

>  <Name> (443)
GW4064.cdx

$$$$
PHA-767491.cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    6.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    7.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (444)
1126

>  <Formula> (444)
C12H12ClN3O

>  <MolWeight> (444)
249.69618

>  <Item Name> (444)
PHA-767491

>  <Catalog Number> (444)
S2742

>  <Synonyms> (444)
N/A
CAY1057

>  <Target> (444)
CDK

>  <Form> (444)
hydrochloride

>  <URL> (444)
http://www.selleckchem.com/products/pha-767491.html
767491.html

>  <CAS Number> (444)
942425-68-5

>  <ALogP> (444)
1.252

>  <HBA_Count> (444)
2

>  <HBD_Count> (444)
2

>  <Num_RotatableBonds> (444)
1

>  <Name> (444)
PHA-767491.cdx

$$$$
Betulinic acid.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1133

>  <Formula> (445)
C30H48O3

>  <MolWeight> (445)
456.70032

>  <Item Name> (445)
Betulinic acid

>  <Catalog Number> (445)
S3603

>  <Target> (445)
N/A

>  <Form> (445)
Free Base

>  <URL> (445)
http://www.selleckchem.com/products/betulinic-acid.html

>  <CAS Number> (445)
472-15-1

>  <ALogP> (445)
6.546

>  <HBA_Count> (445)
1

>  <HBD_Count> (445)
1

>  <Num_RotatableBonds> (445)
2

>  <Name> (445)
Betulinic acid.cdx

$$$$
Triptolide.cdx
csChFnd80/08021710302D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (446)
1134

>  <Formula> (446)
C20H24O6

>  <MolWeight> (446)
360.40096

>  <Item Name> (446)
Triptolide

>  <Catalog Number> (446)
S3604

>  <Synonyms> (446)
N/A

>  <Target> (446)
NF-¦ÊB

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/triptolide.html

>  <CAS Number> (446)
38748-32-2

>  <ALogP> (446)
0.872

>  <HBA_Count> (446)
5

>  <HBD_Count> (446)
1

>  <Num_RotatableBonds> (446)
1

>  <Name> (446)
Triptolide.cdx

$$$$
PF-562271.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (447)
1135

>  <Formula> (447)
C21H20F3N7O3S

>  <MolWeight> (447)
507.4888096

>  <Item Name> (447)
PF-562271

>  <Catalog Number> (447)
S2890

>  <Synonyms> (447)
N/A

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/pf-562271.html

>  <CAS Number> (447)
717907-75-0

>  <ALogP> (447)
2.491

>  <HBA_Count> (447)
6

>  <HBD_Count> (447)
3

>  <Num_RotatableBonds> (447)
8

>  <Name> (447)
PF-562271.cdx

$$$$
GW 441756.cdx
csChFnd80/08021710302D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    3.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    6.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    7.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
  8 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (448)
1139

>  <Formula> (448)
C17H13N3O

>  <MolWeight> (448)
275.30462

>  <Item Name> (448)
GW 441756

>  <Catalog Number> (448)
S2891

>  <Synonyms> (448)
N/A

>  <Target> (448)
Others

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/gw-441756.html

>  <CAS Number> (448)
504433-23-2

>  <ALogP> (448)
2.508

>  <HBA_Count> (448)
2

>  <HBD_Count> (448)
1

>  <Num_RotatableBonds> (448)
1

>  <Name> (448)
GW 441756.cdx

$$$$
BI-D1870.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (449)
1140

>  <Formula> (449)
C19H23F2N5O2

>  <MolWeight> (449)
391.4150264

>  <Item Name> (449)
BI-D1870

>  <Catalog Number> (449)
S2843

>  <Synonyms> (449)
N/A

>  <Target> (449)
S6 Kinase

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/bi-d1870.html

>  <CAS Number> (449)
501437-28-1

>  <ALogP> (449)
4.069

>  <HBA_Count> (449)
3

>  <HBD_Count> (449)
2

>  <Num_RotatableBonds> (449)
5

>  <Name> (449)
BI-D1870.cdx

$$$$
Tyrphostin AG 17.cdx
csChFnd80/08021710302D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    4.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    2.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481    5.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  3  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (450)
1142

>  <Formula> (450)
C18H22N2O

>  <MolWeight> (450)
282.38008

>  <Item Name> (450)
Tyrphostin 9 (SF 6847)

>  <Catalog Number> (450)
S2895

>  <Synonyms> (450)
Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (450)
EGFR

>  <Form> (450)
Free Base

>  <URL> (450)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

>  <CAS Number> (450)
10537-47-0

>  <ALogP> (450)
4.574

>  <HBA_Count> (450)
0

>  <HBD_Count> (450)
1

>  <Num_RotatableBonds> (450)
3

>  <Name> (450)
Tyrphostin AG 17.cdx

$$$$
ZM323881 HCl.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.7834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
  5  7  1  0  0  0  0
  2 26  1  0  0  0  0
  4 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <Mol_ID> (451)
1143

>  <Formula> (451)
C22H19ClFN3O2

>  <MolWeight> (451)
411.8565632

>  <Item Name> (451)
ZM 323881 HCl

>  <Catalog Number> (451)
S2896

>  <Synonyms> (451)
N/A

>  <Target> (451)
VEGFR

>  <Form> (451)
Hydrochloride

>  <URL> (451)
http://www.selleckchem.com/products/zm-323881-hcl.html

>  <CAS Number> (451)
193000-39-4

>  <ALogP> (451)
5.876

>  <HBA_Count> (451)
3

>  <HBD_Count> (451)
2

>  <Num_RotatableBonds> (451)
5

>  <Name> (451)
ZM323881 HCl.cdx

$$$$
ZM306416.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8450    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <Mol_ID> (452)
1144

>  <Formula> (452)
C16H13ClFN3O2

>  <MolWeight> (452)
333.7447232

>  <Item Name> (452)
ZM 306416

>  <Catalog Number> (452)
S2897

>  <Synonyms> (452)
N/A

>  <Target> (452)
VEGFR

>  <Form> (452)
Free Base

>  <URL> (452)
http://www.selleckchem.com/products/zm-306416.html

>  <CAS Number> (452)
690206-97-4

>  <ALogP> (452)
4.314

>  <HBA_Count> (452)
4

>  <HBD_Count> (452)
1

>  <Num_RotatableBonds> (452)
4

>  <Name> (452)
ZM306416.cdx

$$$$
S-Ruxolitinib.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (453)
1146

>  <Formula> (453)
C17H18N6

>  <MolWeight> (453)
306.36502

>  <Item Name> (453)
S-Ruxolitinib

>  <Catalog Number> (453)
S2902

>  <Synonyms> (453)
N/A

>  <Target> (453)
JAK

>  <Form> (453)
Free Base

>  <URL> (453)
http://www.selleckchem.com/products/s-ruxolitinib.html

>  <CAS Number> (453)
941685-37-6

>  <ALogP> (453)
2.88

>  <HBA_Count> (453)
3

>  <HBD_Count> (453)
1

>  <Num_RotatableBonds> (453)
4

>  <Name> (453)
S-Ruxolitinib.cdx

$$$$
GW9662.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.1958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    3.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7020    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    6.0399    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3915    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (454)
1163

>  <Formula> (454)
C13H9ClN2O3

>  <MolWeight> (454)
276.67516

>  <Item Name> (454)
GW9662

>  <Catalog Number> (454)
S2915

>  <Synonyms> (454)
N/A

>  <Target> (454)
PPAR

>  <Form> (454)
Free Base

>  <URL> (454)
http://www.selleckchem.com/products/gw9662.html

>  <CAS Number> (454)
22978-25-2

>  <ALogP> (454)
3.173

>  <HBA_Count> (454)
1

>  <HBD_Count> (454)
1

>  <Num_RotatableBonds> (454)
3

>  <Name> (454)
GW9662.cdx

$$$$
IOX2.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 25  2  0  0  0  0
 11 26  1  0  0  0  0
  6 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (455)
1168

>  <Formula> (455)
C19H16N2O5

>  <MolWeight> (455)
352.34074

>  <Item Name> (455)
IOX2

>  <Catalog Number> (455)
S2919

>  <Synonyms> (455)
N/A

>  <Target> (455)
HIF

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/iox2.html

>  <CAS Number> (455)
931398-72-0

>  <ALogP> (455)
1.153

>  <HBA_Count> (455)
3

>  <HBD_Count> (455)
2

>  <Num_RotatableBonds> (455)
5

>  <Name> (455)
IOX2.cdx

$$$$
PF 573228.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
   15.9124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.5746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    8.4870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    7.9746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 31  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 15 23  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (456)
1169

>  <Formula> (456)
C22H20F3N5O3S

>  <MolWeight> (456)
491.4861096

>  <Item Name> (456)
PF 573228

>  <Catalog Number> (456)
S2013

>  <Synonyms> (456)
N/A

>  <Target> (456)
FAK

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/pf-573228.html

>  <CAS Number> (456)
869288-64-2

>  <ALogP> (456)
3.967

>  <HBA_Count> (456)
5

>  <HBD_Count> (456)
3

>  <Num_RotatableBonds> (456)
7

>  <Name> (456)
PF 573228.cdx

$$$$
Salubrinal.cdx
csChFnd80/08021710302D

 30 32  0  0  0  0  0  0  0  0999 V2000
   14.5329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1080    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805    2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    4.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2550    2.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    4.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    4.9061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    5.6061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1171

>  <Formula> (457)
C21H17Cl3N4OS

>  <MolWeight> (457)
479.80988

>  <Item Name> (457)
Salubrinal

>  <Catalog Number> (457)
S2923

>  <Synonyms> (457)
N/A

>  <Target> (457)
PERK

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/salubrinal.html

>  <CAS Number> (457)
137975-06-5

>  <ALogP> (457)
5.82

>  <HBA_Count> (457)
2

>  <HBD_Count> (457)
3

>  <Num_RotatableBonds> (457)
8

>  <Name> (457)
Salubrinal.cdx

$$$$
TDZD-8.cdx
csChFnd80/08021710302D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0923    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (458)
1176

>  <Formula> (458)
C10H10N2O2S

>  <MolWeight> (458)
222.2636

>  <Item Name> (458)
TDZD-8

>  <Catalog Number> (458)
S2926

>  <Synonyms> (458)
N/A

>  <Target> (458)
GSK-3

>  <Form> (458)
Free Base

>  <URL> (458)
http://www.selleckchem.com/products/tdzd-8.html

>  <CAS Number> (458)
327036-89-5

>  <ALogP> (458)
2.145

>  <HBA_Count> (458)
2

>  <HBD_Count> (458)
0

>  <Num_RotatableBonds> (458)
2

>  <Name> (458)
TDZD-8.cdx

$$$$
Linezolid.cdx
csChFnd80/08021710302D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (459)
1188

>  <Formula> (459)
C23H23N7O5

>  <MolWeight> (459)
477.47262

>  <Item Name> (459)
Pralatrexate(Folotyn)

>  <Catalog Number> (459)
S1497

>  <Synonyms> (459)
Folotyn

>  <Target> (459)
DHFR

>  <Form> (459)
Free Base

>  <URL> (459)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (459)
146464-95-1

>  <ALogP> (459)
1.94

>  <HBA_Count> (459)
7

>  <HBD_Count> (459)
3

>  <Num_RotatableBonds> (459)
10

>  <Name> (459)
Linezolid.cdx

$$$$
Bexarotene.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1220

>  <Formula> (460)
C24H28O2

>  <MolWeight> (460)
348.47792

>  <Item Name> (460)
Bexarotene

>  <Catalog Number> (460)
S2098

>  <Synonyms> (460)
N/A

>  <Target> (460)
Retinoid Receptor

>  <Form> (460)
Free Base

>  <URL> (460)
http://www.selleckchem.com/products/bexarotene.html

>  <CAS Number> (460)
153559-49-0

>  <ALogP> (460)
6.405

>  <HBA_Count> (460)
1

>  <HBD_Count> (460)
0

>  <Num_RotatableBonds> (460)
3

>  <Name> (460)
Bexarotene.cdx

$$$$
Pazopanib.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 19 27  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (461)
1242

>  <Formula> (461)
C21H23N7O2S

>  <MolWeight> (461)
437.51802

>  <Item Name> (461)
Pazopanib

>  <Catalog Number> (461)
S3012

>  <Synonyms> (461)
N/A

>  <Target> (461)
VEGFR

>  <Form> (461)
Free Base

>  <URL> (461)
http://www.selleckchem.com/products/pazopanib.html

>  <CAS Number> (461)
444731-52-6

>  <ALogP> (461)
3.741

>  <HBA_Count> (461)
5

>  <HBD_Count> (461)
2

>  <Num_RotatableBonds> (461)
5

>  <Name> (461)
Pazopanib.cdx

$$$$
VE-821.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 19 22  1  0  0  0  0
  6 16  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (462)
1248

>  <Formula> (462)
C18H16N4O3S

>  <MolWeight> (462)
368.40964

>  <Item Name> (462)
VE-821

>  <Catalog Number> (462)
S8007

>  <Synonyms> (462)
N/A

>  <Target> (462)
ATM/ATR

>  <Form> (462)
Free Base

>  <URL> (462)
http://www.selleckchem.com/products/ve-821.html

>  <CAS Number> (462)
1232410-49-9

>  <ALogP> (462)
2.007

>  <HBA_Count> (462)
5

>  <HBD_Count> (462)
2

>  <Num_RotatableBonds> (462)
4

>  <Name> (462)
VE-821.cdx

$$$$
GSK2636771.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6458    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    9.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    7.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    9.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.9899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (463)
1253

>  <Formula> (463)
C22H22F3N3O3

>  <MolWeight> (463)
433.4235896

>  <Item Name> (463)
GSK2636771

>  <Catalog Number> (463)
S8002

>  <Synonyms> (463)
N/A

>  <Target> (463)
PI3K

>  <Form> (463)
Free Base

>  <URL> (463)
http://www.selleckchem.com/products/gsk2636771.html

>  <CAS Number> (463)
1372540-25-4

>  <ALogP> (463)
4.303

>  <HBA_Count> (463)
3

>  <HBD_Count> (463)
0

>  <Num_RotatableBonds> (463)
5

>  <Name> (463)
GSK2636771.cdx

$$$$
ACY-1215.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (464)
1254

>  <Formula> (464)
C24H27N5O3

>  <MolWeight> (464)
433.50288

>  <Item Name> (464)
ACY-1215

>  <Catalog Number> (464)
S8001

>  <Synonyms> (464)
N/A

>  <Target> (464)
HDAC

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

>  <CAS Number> (464)
1316214-52-4

>  <ALogP> (464)
3.917

>  <HBA_Count> (464)
4

>  <HBD_Count> (464)
2

>  <Num_RotatableBonds> (464)
11

>  <Name> (464)
ACY-1215.cdx

$$$$
BAY 11-7082.cdx
csChFnd80/08021710302D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (465)
1256

>  <Formula> (465)
C10H9NO2S

>  <MolWeight> (465)
207.24896

>  <Item Name> (465)
BAY 11-7082 (BAY 11-7821)

>  <Catalog Number> (465)
S2913

>  <Synonyms> (465)
N/A

>  <Target> (465)
I¦ÊB/IKK

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

>  <CAS Number> (465)
19542-67-7

>  <ALogP> (465)
1.721

>  <HBA_Count> (465)
2

>  <HBD_Count> (465)
0

>  <Num_RotatableBonds> (465)
2

>  <Name> (465)
BAY 11-7082.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880    5.7501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6127    3.0455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (466)
1257

>  <Formula> (466)
C15H9Cl2NO2

>  <MolWeight> (466)
306.14346

>  <Item Name> (466)
Apoptosis Activator 2

>  <Catalog Number> (466)
S2927

>  <Synonyms> (466)
N/A

>  <Target> (466)
Caspase

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (466)
79183-19-0

>  <ALogP> (466)
3.788

>  <HBA_Count> (466)
2

>  <HBD_Count> (466)
0

>  <Num_RotatableBonds> (466)
2

>  <Name> (466)
Apoptosis Activator II.cdx

$$$$
GNF-2.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830    6.0538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    5.5389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    4.1438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1258

>  <Formula> (467)
C18H13F3N4O2

>  <MolWeight> (467)
374.3166296

>  <Item Name> (467)
GNF-2

>  <Catalog Number> (467)
S2899

>  <Synonyms> (467)
N/A

>  <Target> (467)
Bcr-Abl

>  <Form> (467)
Free Base

>  <URL> (467)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (467)
778270-11-4

>  <ALogP> (467)
5.209

>  <HBA_Count> (467)
4

>  <HBD_Count> (467)
2

>  <Num_RotatableBonds> (467)
6

>  <Name> (467)
GNF-2.cdx

$$$$
PQ 401.cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (468)
1259

>  <Formula> (468)
C18H16ClN3O2

>  <MolWeight> (468)
341.79154

>  <Item Name> (468)
PQ 401

>  <Catalog Number> (468)
S8003

>  <Synonyms> (468)
N/A

>  <Target> (468)
IGF-1R

>  <Form> (468)
Free Base

>  <URL> (468)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (468)
196868-63-0

>  <ALogP> (468)
3.639

>  <HBA_Count> (468)
3

>  <HBD_Count> (468)
2

>  <Num_RotatableBonds> (468)
3

>  <Name> (468)
PQ 401.cdx

$$$$
Tenovin-1.cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (469)
1260

>  <Formula> (469)
C20H23N3O2S

>  <MolWeight> (469)
369.48052

>  <Item Name> (469)
Tenovin-1

>  <Catalog Number> (469)
S8000

>  <Synonyms> (469)
N/A

>  <Target> (469)
p53

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (469)
380315-80-0

>  <ALogP> (469)
4.287

>  <HBA_Count> (469)
2

>  <HBD_Count> (469)
3

>  <Num_RotatableBonds> (469)
6

>  <Name> (469)
Tenovin-1.cdx

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08021710302D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (470)
1261

>  <Formula> (470)
C16H19BrN2OS

>  <MolWeight> (470)
367.30386

>  <Item Name> (470)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Catalog Number> (470)
S2929

>  <Synonyms> (470)
N/A

>  <Target> (470)
p53

>  <Form> (470)
HBr

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

>  <CAS Number> (470)
63208-82-2

>  <ALogP> (470)
3.993

>  <HBA_Count> (470)
1

>  <HBD_Count> (470)
0

>  <Num_RotatableBonds> (470)
3

>  <Name> (470)
Pifithrin-¦Á.cdx

$$$$
AG 18.cdx
csChFnd80/08021710302D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  3  0  0  0  0
  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1270

>  <Formula> (471)
C10H6N2O2

>  <MolWeight> (471)
186.16684

>  <Item Name> (471)
AG 18 (Tyrphostin 23)

>  <Catalog Number> (471)
S8009

>  <Synonyms> (471)
RG-50810

>  <Target> (471)
EGFR

>  <Form> (471)
Free Base

>  <URL> (471)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

>  <CAS Number> (471)
118409-57-7

>  <ALogP> (471)
1.531

>  <HBA_Count> (471)
0

>  <HBD_Count> (471)
2

>  <Num_RotatableBonds> (471)
1

>  <Name> (471)
AG 18.cdx

$$$$
OSI-906.cdx
csChFnd80/08021710302D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    5.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    7.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    9.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    3.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (472)
1271

>  <Formula> (472)
C26H23N5O

>  <MolWeight> (472)
421.49372

>  <Item Name> (472)
OSI-906 (Linsitinib)

>  <Catalog Number> (472)
S1091

>  <Synonyms> (472)
N/A

>  <Target> (472)
IGF-1R

>  <Form> (472)
Free Base

>  <URL> (472)
http://www.selleckchem.com/products/OSI-906.html

>  <CAS Number> (472)
867160-71-2

>  <ALogP> (472)
3.757

>  <HBA_Count> (472)
3

>  <HBD_Count> (472)
1

>  <Num_RotatableBonds> (472)
3

>  <Name> (472)
OSI-906.cdx

$$$$
aicar.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1272

>  <Formula> (473)
C9H14N4O5

>  <MolWeight> (473)
258.23126

>  <Item Name> (473)
AICAR (Acadesine)

>  <Catalog Number> (473)
S1802

>  <Synonyms> (473)
AICAR, AICA-riboside

>  <Target> (473)
AMPK

>  <Form> (473)
Free Base

>  <URL> (473)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (473)
2627-69-2

>  <ALogP> (473)
-2.913

>  <HBA_Count> (473)
3

>  <HBD_Count> (473)
5

>  <Num_RotatableBonds> (473)
3

>  <Name> (473)
aicar.cdx

$$$$

csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 11  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 36 37  1  0  0  0  0
 30 36  1  0  0  0  0
 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (474)
1273

>  <Formula> (474)
C24H22F3N5O5

>  <MolWeight> (474)
517.4571896

>  <Item Name> (474)
CEP-32496

>  <Catalog Number> (474)
S8015

>  <Synonyms> (474)
N/A

>  <Target> (474)
Raf

>  <Form> (474)
Free Base

>  <URL> (474)
http://www.selleckchem.com/products/cep-32496.html

>  <CAS Number> (474)
1188910-76-0

>  <ALogP> (474)
5.288

>  <HBA_Count> (474)
8

>  <HBD_Count> (474)
2

>  <Num_RotatableBonds> (474)
8

$$$$
GW 5074.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3014    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    4.7355    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (475)
1275

>  <Formula> (475)
C15H8Br2INO2

>  <MolWeight> (475)
520.94199

>  <Item Name> (475)
GW5074

>  <Catalog Number> (475)
S2872

>  <Synonyms> (475)
N/A

>  <Target> (475)
Raf

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/gw5074.html

>  <CAS Number> (475)
220904-83-6

>  <ALogP> (475)
4.564

>  <HBA_Count> (475)
1

>  <HBD_Count> (475)
2

>  <Num_RotatableBonds> (475)
1

>  <Name> (475)
GW 5074.cdx

$$$$
AP26113.cdx
csChFnd80/08021710302D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 15  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 29 32  1  0  0  0  0
 22 26  1  0  0  0  0
  7 19  1  0  0  0  0
  4 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
>  <Mol_ID> (476)
1279

>  <Formula> (476)
C26H34ClN6O2P

>  <MolWeight> (476)
529.013921

>  <Item Name> (476)
ALK-IN-1
ALK-IN-1
ALK-IN-1

>  <Catalog Number> (476)
S7000

>  <Synonyms> (476)
N/A

>  <Target> (476)
ALK

>  <Form> (476)
Free Base

>  <URL> (476)
http://www.selleckchem.com/products/ap26113.html

>  <CAS Number> (476)
1197958-12-5

>  <ALogP> (476)
5.126

>  <HBA_Count> (476)
6

>  <HBD_Count> (476)
2

>  <Num_RotatableBonds> (476)
8

>  <Name> (476)
AP26113.cdx

$$$$
GW 0742.cdx
csChFnd80/08021710302D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.8097    7.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188    5.1809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    7.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0664    4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3306    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8473    2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9355    1.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    7.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841    5.2871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9779    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.6765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5401    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6721    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2424    2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    3.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6375    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805    7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3733    4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
 13  4  1  0  0  0  0
  5 10  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 30  7  1  0  0  0  0
  8 11  2  0  0  0  0
 27  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  9  2  0  0  0  0
 10 17  1  0  0  0  0
 12 19  2  0  0  0  0
 31 12  1  0  0  0  0
 12 15  1  0  0  0  0
 18 13  1  0  0  0  0
 14 26  1  0  0  0  0
 20 14  2  0  0  0  0
 28 14  1  0  0  0  0
 15 24  2  0  0  0  0
 16 15  1  0  0  0  0
 26 16  1  0  0  0  0
 25 18  1  0  0  0  0
 19 25  1  0  0  0  0
 24 29  1  0  0  0  0
 29 25  2  0  0  0  0
M  END
>  <Mol_ID> (477)
1281

>  <Formula> (477)
C21H17F4NO3S2

>  <MolWeight> (477)
471.4881928

>  <Item Name> (477)
GW0742

>  <Catalog Number> (477)
S8020

>  <Synonyms> (477)
N/A

>  <Target> (477)
PPAR

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/gw0742.html

>  <CAS Number> (477)
317318-84-6

>  <ALogP> (477)
5.795

>  <HBA_Count> (477)
3

>  <HBD_Count> (477)
0

>  <Num_RotatableBonds> (477)
8

>  <Name> (477)
GW 0742.cdx

$$$$
AZD5363.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.6935    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    9.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    7.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    8.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9938   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   11.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    8.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    9.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    8.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   12.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  2  0  0  0  0
 16 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 19 22  1  0  0  0  0
  9 19  1  0  0  0  0
  4 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
>  <Mol_ID> (478)
1283

>  <Formula> (478)
C21H25ClN6O2

>  <MolWeight> (478)
428.9152

>  <Item Name> (478)
AZD5363

>  <Catalog Number> (478)
S8019

>  <Synonyms> (478)
N/A

>  <Target> (478)
Akt

>  <Form> (478)
Free Base

>  <URL> (478)
http://www.selleckchem.com/products/azd5363.html

>  <CAS Number> (478)
1143532-39-1

>  <ALogP> (478)
1.317

>  <HBA_Count> (478)
3

>  <HBD_Count> (478)
4

>  <Num_RotatableBonds> (478)
6

>  <Name> (478)
AZD5363.cdx

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.5786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    0.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    5.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    9.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    7.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    9.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 17 23  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (479)
1285

>  <Formula> (479)
C18H20N2O4S

>  <MolWeight> (479)
360.4274

>  <Item Name> (479)
TCS 359

>  <Catalog Number> (479)
S8023

>  <Synonyms> (479)
N/A

>  <Target> (479)
FLT3

>  <Form> (479)
Free Base

>  <URL> (479)
http://www.selleckchem.com/products/tcs-359.html

>  <CAS Number> (479)
301305-73-7

>  <ALogP> (479)
2.753

>  <HBA_Count> (479)
4

>  <HBD_Count> (479)
2

>  <Num_RotatableBonds> (479)
5

>  <Name> (479)
flt-3 inhibitor I(TCS 359).cdx

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/08021710302D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    7.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0181    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2264    7.5633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2264    6.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975    8.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    9.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6428    7.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 38 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (480)
1286

>  <Formula> (480)
C32H30FN3O10

>  <MolWeight> (480)
635.5931032

>  <Item Name> (480)
Cabozantinib malate

>  <Catalog Number> (480)
S4001

>  <Synonyms> (480)
N/A

>  <Target> (480)
VEGFR

>  <Form> (480)
Malate

>  <URL> (480)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (480)
1140909-48-3

>  <ALogP> (480)
3.331

>  <HBA_Count> (480)
8

>  <HBD_Count> (480)
3

>  <Num_RotatableBonds> (480)
11

>  <Name> (480)
Cabozantinib£¨XL-184) malate.cdx

$$$$
PF-04708671.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    4.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    7.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    6.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    9.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    9.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   12.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   12.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6703   10.8589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   12.2670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703    9.4670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3 20  1  0  0  0  0
 19  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18  2  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (481)
1287

>  <Formula> (481)
C19H21F3N6

>  <MolWeight> (481)
390.4054496

>  <Item Name> (481)
PF-4708671

>  <Catalog Number> (481)
S2163

>  <Synonyms> (481)
PF-04708671

>  <Target> (481)
S6 Kinase

>  <Form> (481)
Free Base

>  <URL> (481)
http://www.selleckchem.com/products/pf-4708671.html

>  <CAS Number> (481)
1255517-76-0

>  <ALogP> (481)
3.886

>  <HBA_Count> (481)
3

>  <HBD_Count> (481)
1

>  <Num_RotatableBonds> (481)
5

>  <Name> (481)
PF-04708671.cdx

$$$$
PF-06405761.cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.7386    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    1.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6340    5.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    1.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.8004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    3.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    4.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (482)
1292

>  <Formula> (482)
C16H17N3O4S

>  <MolWeight> (482)
347.38888

>  <Item Name> (482)
PFI-1(PF-6405761)

>  <Catalog Number> (482)
S1216

>  <Synonyms> (482)
PF-06405761

>  <Target> (482)
Epigenetic Reader Domain

>  <Form> (482)
Free Base

>  <URL> (482)
http://www.selleckchem.com/products/pfl-1.html

>  <CAS Number> (482)
1403764-72-6

>  <ALogP> (482)
1.376

>  <HBA_Count> (482)
4

>  <HBD_Count> (482)
2

>  <Num_RotatableBonds> (482)
4

>  <Name> (482)
PF-06405761.cdx

$$$$
SL327.cdx
csChFnd80/08021710302D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (483)
1293

>  <Formula> (483)
C16H12F3N3S

>  <MolWeight> (483)
335.3467896

>  <Item Name> (483)
SL327

>  <Catalog Number> (483)
S1066

>  <Synonyms> (483)
N/A

>  <Target> (483)
MEK

>  <Form> (483)
Free Base

>  <URL> (483)
http://www.selleckchem.com/products/SL327.html

>  <CAS Number> (483)
305350-87-2

>  <ALogP> (483)
3.705

>  <HBA_Count> (483)
0

>  <HBD_Count> (483)
2

>  <Num_RotatableBonds> (483)
4

>  <Name> (483)
SL327.cdx

$$$$
NSC23766.cdx
csChFnd80/08021710302D

 34 33  0  0  0  0  0  0  0  0999 V2000
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    3.5630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    3.5630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 25 27  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (484)
1298

>  <Formula> (484)
C24H38Cl3N7

>  <MolWeight> (484)
530.96442

>  <Item Name> (484)
NSC 23766

>  <Catalog Number> (484)
S8031

>  <Synonyms> (484)
N/A

>  <Target> (484)
Rac

>  <Form> (484)
HCl

>  <URL> (484)
http://www.selleckchem.com/products/nsc-23766.html

>  <CAS Number> (484)
1177865-17-6

>  <ALogP> (484)
5.477

>  <HBA_Count> (484)
3

>  <HBD_Count> (484)
3

>  <Num_RotatableBonds> (484)
10

>  <Name> (484)
NSC23766.cdx

$$$$
IPI-145.cdx
csChFnd80/08021710302D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (485)
1301

>  <Formula> (485)
C22H17ClN6O

>  <MolWeight> (485)
416.86298

>  <Item Name> (485)
Duvelisib (IPI-145, INK1197)

>  <Catalog Number> (485)
S7028

>  <Synonyms> (485)
N/A

>  <Target> (485)
PI3K

>  <Form> (485)
Free Base

>  <URL> (485)
http://www.selleckchem.com/products/ipi-145-ink1197.html

>  <CAS Number> (485)
1201438-56-3

>  <ALogP> (485)
3.648

>  <HBA_Count> (485)
4

>  <HBD_Count> (485)
2

>  <Num_RotatableBonds> (485)
4

>  <Name> (485)
IPI-145.cdx

$$$$
UPF-1069.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
M  END
>  <Mol_ID> (486)
1302

>  <Formula> (486)
C17H13NO3

>  <MolWeight> (486)
279.29002

>  <Item Name> (486)
UPF 1069

>  <Catalog Number> (486)
S8038

>  <Synonyms> (486)
N/A

>  <Target> (486)
PARP

>  <Form> (486)
Free Base

>  <URL> (486)
http://www.selleckchem.com/products/upf-1069.html

>  <CAS Number> (486)
1048371-03-4

>  <ALogP> (486)
1.966

>  <HBA_Count> (486)
3

>  <HBD_Count> (486)
1

>  <Num_RotatableBonds> (486)
4

>  <Name> (486)
UPF-1069.cdx

$$$$
Necrostatin-1.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5925    3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050    3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    5.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    6.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795    3.3453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (487)
1303

>  <Formula> (487)
C13H13N3OS

>  <MolWeight> (487)
259.32682

>  <Item Name> (487)
Necrostatin-1

>  <Catalog Number> (487)
S8037

>  <Synonyms> (487)
N/A

>  <Target> (487)
TNF-alpha

>  <Form> (487)
Free Base

>  <URL> (487)
http://www.selleckchem.com/products/necrostatin-1.html

>  <CAS Number> (487)
4311-88-0

>  <ALogP> (487)
2.472

>  <HBA_Count> (487)
1

>  <HBD_Count> (487)
2

>  <Num_RotatableBonds> (487)
2

>  <Name> (487)
Necrostatin-1.cdx

$$$$
JNK-IN-8.cdx
csChFnd80/08021710302D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 24  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 12 29  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 36  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (488)
1310

>  <Formula> (488)
C29H29N7O2

>  <MolWeight> (488)
507.58626

>  <Item Name> (488)
JNK-IN-8

>  <Catalog Number> (488)
S4901

>  <Synonyms> (488)
N/A

>  <Target> (488)
Free Base

>  <Form> (488)
Free Base

>  <URL> (488)
http://www.selleckchem.com/products/jnk-in-8.html

>  <CAS Number> (488)
1410880-22-6

>  <ALogP> (488)
3.997

>  <HBA_Count> (488)
5

>  <HBD_Count> (488)
3

>  <Num_RotatableBonds> (488)
9

>  <Name> (488)
JNK-IN-8.cdx

$$$$
SC-514.cdx
csChFnd80/08021710302D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6891    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    3.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.8787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (489)
1313

>  <Formula> (489)
C9H8N2OS2

>  <MolWeight> (489)
224.30262

>  <Item Name> (489)
SC-514

>  <Catalog Number> (489)
S4907

>  <Synonyms> (489)
N/A

>  <Target> (489)
I¦ÊB/IKK

>  <Form> (489)
Free Base

>  <URL> (489)
http://www.selleckchem.com/products/sc-514.html

>  <CAS Number> (489)
354812-17-2

>  <ALogP> (489)
1.51

>  <HBA_Count> (489)
1

>  <HBD_Count> (489)
2

>  <Num_RotatableBonds> (489)
2

>  <Name> (489)
SC-514.cdx

$$$$
SN-38.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (490)
1314

>  <Formula> (490)
C22H20N2O5

>  <MolWeight> (490)
392.4046

>  <Item Name> (490)
SN-38

>  <Catalog Number> (490)
S4908

>  <Synonyms> (490)
N/A

>  <Target> (490)
Topoisomerase

>  <Form> (490)
Free Base

>  <URL> (490)
http://www.selleckchem.com/products/sn-38.html

>  <CAS Number> (490)
86639-52-3

>  <ALogP> (490)
2.446

>  <HBA_Count> (490)
4

>  <HBD_Count> (490)
1

>  <Num_RotatableBonds> (490)
2

>  <Name> (490)
SN-38.cdx

$$$$
ABT-199.cdx
csChFnd80/08021710302D

 61 68  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   10.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   13.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   16.7733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   17.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   17.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   18.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   17.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   19.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   20.9660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0496   21.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   21.6660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6826   19.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   17.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   14.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
 43 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 43  1  0  0  0  0
 49 51  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (491)
1318

>  <Formula> (491)
C45H50ClN7O7S

>  <MolWeight> (491)
868.4392

>  <Item Name> (491)
Venetoclax (ABT-199, GDC-0199)

>  <Catalog Number> (491)
S8048

>  <Synonyms> (491)
N/A

>  <Target> (491)
Bcl-2

>  <Form> (491)
Free Base

>  <URL> (491)
http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (491)
1257044-40-8

>  <ALogP> (491)
7.94

>  <HBA_Count> (491)
6

>  <HBD_Count> (491)
3

>  <Num_RotatableBonds> (491)
13

>  <Name> (491)
ABT-199.cdx

$$$$
Birinapant (TL32711).cdx
csChFnd80/08021710302D

 58 63  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   11.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   10.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415   11.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   10.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   12.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   11.5200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913   11.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    9.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747   10.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7147   11.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123   13.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6381   12.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817   14.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658    9.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3972    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8314    7.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2362    7.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5338    9.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1006   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9641   11.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807   11.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0085    6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036    6.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    4.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    2.8037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796   11.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7741    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    3.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1251    2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2017    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5610    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734    2.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5610    5.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859    3.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1983    2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4107    3.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1983    1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6232    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4107    5.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8356    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 37  2  0  0  0  0
 37 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 32  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 33 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  1  0  0  0  0
 43 50  1  1  0  0  0
 47 51  1  1  0  0  0
 41 40  1  1  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  6  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (492)
1319

>  <Formula> (492)
C42H56F2N8O6

>  <MolWeight> (492)
806.9408464

>  <Item Name> (492)
Birinapant (TL32711)

>  <Catalog Number> (492)
S7015

>  <Synonyms> (492)
N/A

>  <Target> (492)
Caspase

>  <Form> (492)
Free Base

>  <URL> (492)
http://www.selleckchem.com/products/birinapant-tl32711.html

>  <CAS Number> (492)
1260251-31-7

>  <ALogP> (492)
3.08

>  <HBA_Count> (492)
4

>  <HBD_Count> (492)
8

>  <Num_RotatableBonds> (492)
15

>  <Name> (492)
Birinapant (TL32711).cdx

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/08021710302D

 33 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    3.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
  1 31  1  1  0  0  0
  2 32  1  1  0  0  0
  6 33  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
>  <Mol_ID> (493)
1320

>  <Formula> (493)
C26H21N3O3

>  <MolWeight> (493)
423.46324

>  <Item Name> (493)
IWR-1-endo

>  <Catalog Number> (493)
S7086

>  <Synonyms> (493)
IWR-1

>  <Target> (493)
Wnt/beta-catenin

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/iwr-1-endo.html

>  <CAS Number> (493)
1127442-82-3

>  <ALogP> (493)
3.075

>  <HBA_Count> (493)
4

>  <HBD_Count> (493)
1

>  <Num_RotatableBonds> (493)
3

>  <Name> (493)
IWR-1(endo-IWR 1).cdx

$$$$
EPZ-5676.cdx
csChFnd80/08021710302D

 41 46  0  0  0  0  0  0  0  0999 V2000
    7.5871    5.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    5.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    5.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272    5.5096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7199    4.2414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1093    4.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3753    5.7878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1502    6.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6393    6.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    3.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0619    3.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8644    5.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2944    7.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051    7.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5199    3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5429    4.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2267    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2463    7.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    3.6215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4476    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    1.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3602    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    2.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    0.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    4.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    6.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    7.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  1  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  CFW  24 BOND_GSTEREO 5
M  CFW  29 BOND_GSTEREO 5
M  END
>  <Mol_ID> (494)
1321

>  <Formula> (494)
C30H42N8O3

>  <MolWeight> (494)
562.70628

>  <Item Name> (494)
EPZ-5676

>  <Catalog Number> (494)
S7062

>  <Synonyms> (494)
N/A

>  <Target> (494)
Methyltransferase

>  <Form> (494)
Free Base

>  <URL> (494)
http://www.selleckchem.com/products/epz-5676.html

>  <CAS Number> (494)
1380288-87-8

>  <ALogP> (494)
3.567

>  <HBA_Count> (494)
5

>  <HBD_Count> (494)
4

>  <Num_RotatableBonds> (494)
9

>  <Name> (494)
EPZ-5676.cdx

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/08021710302D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.6483    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7147    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3520    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9693    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    2.1053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9268    2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  1  0  0  0
  9 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  5 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (495)
1323

>  <Formula> (495)
C25H32N4O7S

>  <MolWeight> (495)
532.60918

>  <Item Name> (495)
Oprozomib (ONX 0912)

>  <Catalog Number> (495)
S7049

>  <Synonyms> (495)
N/A

>  <Target> (495)
Proteasome

>  <Form> (495)
Free Base

>  <URL> (495)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (495)
935888-69-0

>  <ALogP> (495)
-0.202

>  <HBA_Count> (495)
8

>  <HBD_Count> (495)
3

>  <Num_RotatableBonds> (495)
14

>  <Name> (495)
Oprozomib (ONX 0912).cdx

$$$$
VX661.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.0505   14.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   13.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833   12.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   13.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   14.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   15.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   16.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   16.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   17.3232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   17.9839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   10.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   11.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478   12.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   10.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    8.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    8.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    6.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    5.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    5.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    9.2936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    4.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0477    4.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    6.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  6  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (496)
1324

>  <Formula> (496)
C26H27F3N2O6

>  <MolWeight> (496)
520.4975896

>  <Item Name> (496)
VX-661

>  <Catalog Number> (496)
S7059

>  <Synonyms> (496)
N/A

>  <Target> (496)
CFTR

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/vx-661.html

>  <CAS Number> (496)
1152311-62-0

>  <ALogP> (496)
5.215

>  <HBA_Count> (496)
3

>  <HBD_Count> (496)
4

>  <Num_RotatableBonds> (496)
8

>  <Name> (496)
VX661.cdx

$$$$
Vitamin D3.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9872    9.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    5.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9686   10.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   11.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   11.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (497)
1329

>  <Formula> (497)
C27H44O

>  <MolWeight> (497)
384.63766

>  <Item Name> (497)
Vitamin D3 (Cholecalciferol)

>  <Catalog Number> (497)
S4063

>  <Synonyms> (497)
N/A

>  <Target> (497)
Vitamin

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

>  <CAS Number> (497)
67-97-0

>  <ALogP> (497)
7.755

>  <HBA_Count> (497)
0

>  <HBD_Count> (497)
1

>  <Num_RotatableBonds> (497)
6

>  <Name> (497)
Vitamin D3.cdx

$$$$
(+)-JQ1.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    9.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    8.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375    7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (498)
1340

>  <Formula> (498)
C23H25ClN4O2S

>  <MolWeight> (498)
456.9882

>  <Item Name> (498)
(+)-JQ1

>  <Catalog Number> (498)
S7110

>  <Synonyms> (498)
N/A

>  <Target> (498)
BET

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (498)
1268524-70-4

>  <ALogP> (498)
4.953

>  <HBA_Count> (498)
5

>  <HBD_Count> (498)
0

>  <Num_RotatableBonds> (498)
5

>  <Name> (498)
(+)-JQ1.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (499)
1350

>  <Formula> (499)
C20H21N3O2

>  <MolWeight> (499)
335.39964

>  <Item Name> (499)
Tubastatin A

>  <Catalog Number> (499)
S8049

>  <Synonyms> (499)
N/A

>  <Target> (499)
HDAC

>  <Form> (499)
Free Base

>  <URL> (499)
http://www.selleckchem.com/products/tubastatin-a.html

>  <CAS Number> (499)
1252003-15-8

>  <ALogP> (499)
3.081

>  <HBA_Count> (499)
1

>  <HBD_Count> (499)
1

>  <Num_RotatableBonds> (499)
3

>  <Name> (499)
Tubastatin A hydrochloride.cdx

$$$$
Butein.cdx
csChFnd80/08021710302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (500)
1377

>  <Formula> (500)
C15H12O5

>  <MolWeight> (500)
272.25278

>  <Item Name> (500)
Butein

>  <Catalog Number> (500)
S8036

>  <Synonyms> (500)
N/A

>  <Target> (500)
EGFR

>  <Form> (500)
Free Base

>  <URL> (500)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (500)
487-52-5

>  <ALogP> (500)
2.734

>  <HBA_Count> (500)
1

>  <HBD_Count> (500)
4

>  <Num_RotatableBonds> (500)
3

>  <Name> (500)
Butein.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/08021710302D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (501)
1382

>  <Formula> (501)
C10H11NaO2

>  <MolWeight> (501)
186.18291

>  <Item Name> (501)
Sodium Phenylbutyrate

>  <Catalog Number> (501)
S4125

>  <Synonyms> (501)
N/A

>  <Target> (501)
HDAC

>  <Form> (501)
Sodium Salt

>  <URL> (501)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (501)
1716-12-7

>  <ALogP> (501)
2.497

>  <HBA_Count> (501)
2

>  <HBD_Count> (501)
0

>  <Num_RotatableBonds> (501)
5

>  <Name> (501)
sodium phenylbutyrate.cdx

$$$$
GSK3787.cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4618    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.7879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (502)
1391

>  <Formula> (502)
C15H12ClF3N2O3S

>  <MolWeight> (502)
392.7805896

>  <Item Name> (502)
GSK3787

>  <Catalog Number> (502)
S8025

>  <Synonyms> (502)
N/A

>  <Target> (502)
PPAR

>  <Form> (502)
Free Base

>  <URL> (502)
https://www.selleckchem.com/products/gsk3787.html

>  <CAS Number> (502)
188591-46-0

>  <ALogP> (502)
3.207

>  <HBA_Count> (502)
4

>  <HBD_Count> (502)
1

>  <Num_RotatableBonds> (502)
6

>  <Name> (502)
GSK3787.cdx

$$$$
(-)-Blebbistatin.cdx
csChFnd80/08021710302D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    7.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (503)
1392

>  <Formula> (503)
C18H16N2O2

>  <MolWeight> (503)
292.33184

>  <Item Name> (503)
(-)-Blebbistatin

>  <Catalog Number> (503)
S7099

>  <Synonyms> (503)
N/A

>  <Target> (503)
ATPase

>  <Form> (503)
Free Base

>  <URL> (503)
https://www.selleckchem.com/products/blebbistatin.html

>  <CAS Number> (503)
856925-71-8

>  <ALogP> (503)
2.426

>  <HBA_Count> (503)
2

>  <HBD_Count> (503)
0

>  <Num_RotatableBonds> (503)
1

>  <Name> (503)
(-)-Blebbistatin.cdx

$$$$
GDC-0349.cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.4141   11.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   11.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    8.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    6.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5644    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  6  0  0  0
 15 27  1  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 32 33  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
>  <Mol_ID> (504)
1393

>  <Formula> (504)
C24H32N6O3

>  <MolWeight> (504)
452.54928

>  <Item Name> (504)
GDC-0349

>  <Catalog Number> (504)
S8040

>  <Synonyms> (504)
RG7603

>  <Target> (504)
mTOR

>  <Form> (504)
Free Base

>  <URL> (504)
https://www.selleckchem.com/products/gdc-0349.html

>  <CAS Number> (504)
1207360-89-1

>  <ALogP> (504)
1.982

>  <HBA_Count> (504)
5

>  <HBD_Count> (504)
2

>  <Num_RotatableBonds> (504)
5

>  <Name> (504)
GDC-0349.cdx

$$$$
AZD 2461.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (505)
1394

>  <Formula> (505)
C22H22FN3O3

>  <MolWeight> (505)
395.4267832

>  <Item Name> (505)
AZD2461

>  <Catalog Number> (505)
S7029

>  <Synonyms> (505)
N/A

>  <Target> (505)
PARP

>  <Form> (505)
Free Base

>  <URL> (505)
https://www.selleckchem.com/products/azd2461.html

>  <CAS Number> (505)
1174043-16-3

>  <ALogP> (505)
1.993

>  <HBA_Count> (505)
4

>  <HBD_Count> (505)
1

>  <Num_RotatableBonds> (505)
4

>  <Name> (505)
AZD 2461.cdx

$$$$
Embelin.cdx
csChFnd80/08021710302D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (506)
1395

>  <Formula> (506)
C17H26O4

>  <MolWeight> (506)
294.38594

>  <Item Name> (506)
Embelin

>  <Catalog Number> (506)
S7025

>  <Synonyms> (506)
Embelic Acid

>  <Target> (506)
IAP

>  <Form> (506)
Free Base

>  <URL> (506)
https://www.selleckchem.com/products/embelin.html

>  <CAS Number> (506)
550-24-3

>  <ALogP> (506)
4.62

>  <HBA_Count> (506)
2

>  <HBD_Count> (506)
2

>  <Num_RotatableBonds> (506)
10

>  <Name> (506)
Embelin.cdx

$$$$
KY02111.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (507)
1396

>  <Formula> (507)
C18H17ClN2O3S

>  <MolWeight> (507)
376.85718

>  <Item Name> (507)
KY02111

>  <Catalog Number> (507)
S7096

>  <Synonyms> (507)
N/A

>  <Target> (507)
Wnt/beta-catenin

>  <Form> (507)
Free Base

>  <URL> (507)
https://www.selleckchem.com/products/ky02111.html

>  <CAS Number> (507)
1118807-13-8

>  <ALogP> (507)
4.362

>  <HBA_Count> (507)
4

>  <HBD_Count> (507)
1

>  <Num_RotatableBonds> (507)
6

>  <Name> (507)
KY02111.cdx

$$$$
IPA-3.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (508)
1397

>  <Formula> (508)
C20H14O2S2

>  <MolWeight> (508)
350.45396

>  <Item Name> (508)
IPA-3

>  <Catalog Number> (508)
S7093

>  <Synonyms> (508)
N/A

>  <Target> (508)
PAK

>  <Form> (508)
Free Base

>  <URL> (508)
https://www.selleckchem.com/products/ipa-3.html

>  <CAS Number> (508)
42521-82-4

>  <ALogP> (508)
5.871

>  <HBA_Count> (508)
0

>  <HBD_Count> (508)
2

>  <Num_RotatableBonds> (508)
3

>  <Name> (508)
IPA-3.cdx

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (509)
1398

>  <Formula> (509)
C18H18N2O4

>  <MolWeight> (509)
326.34652

>  <Item Name> (509)
Scriptaid

>  <Catalog Number> (509)
S8043

>  <Synonyms> (509)
Scriptide, GCK 1026

>  <Target> (509)
HDAC

>  <Form> (509)
Free Base

>  <URL> (509)
https://www.selleckchem.com/products/scriptaid.html

>  <CAS Number> (509)
287383-59-9

>  <ALogP> (509)
2.119

>  <HBA_Count> (509)
3

>  <HBD_Count> (509)
1

>  <Num_RotatableBonds> (509)
6

>  <Name> (509)
Scriptaid (GCK 1026).cdx

$$$$
PP2.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (510)
1399

>  <Formula> (510)
C15H16ClN5

>  <MolWeight> (510)
301.77404

>  <Item Name> (510)
PP2

>  <Catalog Number> (510)
S7008

>  <Synonyms> (510)
AG 1879

>  <Target> (510)
Src

>  <Form> (510)
Free Base

>  <URL> (510)
https://www.selleckchem.com/products/pp2.html

>  <CAS Number> (510)
172889-27-9

>  <ALogP> (510)
3.435

>  <HBA_Count> (510)
3

>  <HBD_Count> (510)
1

>  <Num_RotatableBonds> (510)
2

>  <Name> (510)
PP2.cdx

$$$$
PD168393.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (511)
1400

>  <Formula> (511)
C17H13BrN4O

>  <MolWeight> (511)
369.21532

>  <Item Name> (511)
PD168393

>  <Catalog Number> (511)
S7039

>  <Synonyms> (511)
N/A

>  <Target> (511)
EGFR

>  <Form> (511)
Free Base

>  <URL> (511)
https://www.selleckchem.com/products/pd168393.html

>  <CAS Number> (511)
194423-15-9

>  <ALogP> (511)
4.043

>  <HBA_Count> (511)
3

>  <HBD_Count> (511)
2

>  <Num_RotatableBonds> (511)
4

>  <Name> (511)
PD168393.cdx

$$$$
P505-15.cdx
csChFnd80/08021710302D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0403    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.7825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (512)
1401

>  <Formula> (512)
C19H24ClN9O

>  <MolWeight> (512)
429.90656

>  <Item Name> (512)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Catalog Number> (512)
S8032

>  <Synonyms> (512)
N/A

>  <Target> (512)
Syk

>  <Form> (512)
Hydrochloride

>  <URL> (512)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

>  <CAS Number> (512)
1370261-97-4,1370261-96-3(free base)

>  <ALogP> (512)
2.033

>  <HBA_Count> (512)
5

>  <HBD_Count> (512)
4

>  <Num_RotatableBonds> (512)
6

>  <Name> (512)
P505-15.cdx

$$$$
10058-F4.cdx
csChFnd80/08021710302D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (513)
1402

>  <Formula> (513)
C12H11NOS2

>  <MolWeight> (513)
249.35184

>  <Item Name> (513)
10058-F4

>  <Catalog Number> (513)
S7153

>  <Synonyms> (513)
N/A

>  <Target> (513)
c-Myc

>  <Form> (513)
Free Base

>  <URL> (513)
https://www.selleckchem.com/products/10058-f4.html

>  <CAS Number> (513)
403811-55-2

>  <ALogP> (513)
3.783

>  <HBA_Count> (513)
1

>  <HBD_Count> (513)
1

>  <Num_RotatableBonds> (513)
2

>  <Name> (513)
10058-F4.cdx

$$$$
EPZ004777.cdx
csChFnd80/08021710302D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409    4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047    8.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (514)
1404

>  <Formula> (514)
C28H41N7O4

>  <MolWeight> (514)
539.66964

>  <Item Name> (514)
EPZ004777

>  <Catalog Number> (514)
S7353

>  <Synonyms> (514)
N/A

>  <Target> (514)
Histone Methyltransferase

>  <Form> (514)
Free Base

>  <URL> (514)
https://www.selleckchem.com/products/epz004777.html

>  <CAS Number> (514)
1338466-77-5

>  <ALogP> (514)
2.529

>  <HBA_Count> (514)
4

>  <HBD_Count> (514)
5

>  <Num_RotatableBonds> (514)
10

>  <Name> (514)
EPZ004777.cdx

$$$$
PP1.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (515)
1408

>  <Formula> (515)
C16H19N5

>  <MolWeight> (515)
281.35556

>  <Item Name> (515)
PP1

>  <Catalog Number> (515)
S7060

>  <Synonyms> (515)
N/A

>  <Target> (515)
Src

>  <Form> (515)
Free Base

>  <URL> (515)
http://www.selleckchem.com/products/pp1.html

>  <CAS Number> (515)
172889-26-8

>  <ALogP> (515)
3.257

>  <HBA_Count> (515)
3

>  <HBD_Count> (515)
1

>  <Num_RotatableBonds> (515)
2

>  <Name> (515)
PP1.cdx

$$$$
CGK 733.cdx
csChFnd80/08021710302D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6742    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    5.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    8.1954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (516)
1409

>  <Formula> (516)
C23H18Cl3FN4O3S

>  <MolWeight> (516)
555.8364232

>  <Item Name> (516)
CGK 733

>  <Catalog Number> (516)
S7136

>  <Synonyms> (516)
N/A

>  <Target> (516)
ATM/ATR

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/cgk-733.html

>  <CAS Number> (516)
905973-89-9

>  <ALogP> (516)
6.795

>  <HBA_Count> (516)
1

>  <HBD_Count> (516)
3

>  <Num_RotatableBonds> (516)
10

>  <Name> (516)
CGK 733.cdx

$$$$
LDK378.cdx
csChFnd80/08021710302D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (517)
1415

>  <Formula> (517)
C28H36ClN5O3S

>  <MolWeight> (517)
558.13514

>  <Item Name> (517)
Ceritinib (LDK378)

>  <Catalog Number> (517)
S7083

>  <Synonyms> (517)
N/A

>  <Target> (517)
ALK

>  <Form> (517)
Free Base

>  <URL> (517)
http://www.selleckchem.com/products/ldk378.html

>  <CAS Number> (517)
1032900-25-6

>  <ALogP> (517)
6.479

>  <HBA_Count> (517)
5

>  <HBD_Count> (517)
3

>  <Num_RotatableBonds> (517)
9

>  <Name> (517)
LDK378.cdx

$$$$
LY2835219.cdx
csChFnd80/08021710302D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.0496   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   11.4747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1032    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    9.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.1844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7114   10.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4984    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0761   10.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7779   11.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 15  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 26 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (518)
1416

>  <Formula> (518)
C28H36F2N8O3S

>  <MolWeight> (518)
602.6990464

>  <Item Name> (518)
LY2835219

>  <Catalog Number> (518)
S7158

>  <Synonyms> (518)
N/A

>  <Target> (518)
CDK

>  <Form> (518)
Mesylate

>  <URL> (518)
http://www.selleckchem.com/products/ly2835219.html

>  <CAS Number> (518)
1231930-82-7

>  <ALogP> (518)
4.543

>  <HBA_Count> (518)
4

>  <HBD_Count> (518)
1

>  <Num_RotatableBonds> (518)
7

>  <Name> (518)
LY2835219.cdx

$$$$
CNX-2006.cdx
csChFnd80/08021710302D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264    3.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    4.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2428    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4510    2.5052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 33  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (519)
1457

>  <Formula> (519)
C26H27F4N7O2

>  <MolWeight> (519)
545.5318928

>  <Item Name> (519)
CNX-2006

>  <Catalog Number> (519)
S7206

>  <Synonyms> (519)
N/A

>  <Target> (519)
EGFR

>  <Form> (519)
Free Base

>  <URL> (519)
http://www.selleckchem.com/products/cnx-2006.html

>  <CAS Number> (519)
1375465-09-0

>  <ALogP> (519)
5.15

>  <HBA_Count> (519)
4

>  <HBD_Count> (519)
4

>  <Num_RotatableBonds> (519)
12

>  <Name> (519)
CNX-2006.cdx

$$$$
RKI-1447.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415    3.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    5.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8377    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6609    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5839    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568    6.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (520)
1460

>  <Formula> (520)
C16H14N4O2S

>  <MolWeight> (520)
326.37296

>  <Item Name> (520)
RKI-1447

>  <Catalog Number> (520)
S7195

>  <Synonyms> (520)
N/A

>  <Target> (520)
ROCK

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/rki-1447.html

>  <CAS Number> (520)
1342278-01-6

>  <ALogP> (520)
2.081

>  <HBA_Count> (520)
3

>  <HBD_Count> (520)
3

>  <Num_RotatableBonds> (520)
4

>  <Name> (520)
RKI-1447.cdx

$$$$
AGI5198.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (521)
1461

>  <Formula> (521)
C27H31FN4O2

>  <MolWeight> (521)
462.5590432

>  <Item Name> (521)
AGI-5198

>  <Catalog Number> (521)
S7185

>  <Synonyms> (521)
IDH-C35

>  <Target> (521)
Dehydrogenase

>  <Form> (521)
Free Base

>  <URL> (521)
http://www.selleckchem.com/products/agi-5198.html

>  <CAS Number> (521)
1355326-35-0

>  <ALogP> (521)
4.354

>  <HBA_Count> (521)
3

>  <HBD_Count> (521)
1

>  <Num_RotatableBonds> (521)
7

>  <Name> (521)
AGI5198.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.4834    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    9.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (522)
1462

>  <Formula> (522)
C24H25ClN6O

>  <MolWeight> (522)
448.9479

>  <Item Name> (522)
AZD3463

>  <Catalog Number> (522)
S7106

>  <Synonyms> (522)
N/A

>  <Target> (522)
ALK

>  <Form> (522)
Free Base

>  <URL> (522)
http://www.selleckchem.com/products/azd3463.html

>  <CAS Number> (522)
1356962-20-3

>  <ALogP> (522)
4.316

>  <HBA_Count> (522)
3

>  <HBD_Count> (522)
3

>  <Num_RotatableBonds> (522)
5

>  <Name> (522)
untitled.cdx

$$$$
P005091(P5091) .cdx
csChFnd80/08021710302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (523)
1463

>  <Formula> (523)
C12H7Cl2NO3S2

>  <MolWeight> (523)
348.22488

>  <Item Name> (523)
P5091 (P005091)

>  <Catalog Number> (523)
S7132

>  <Synonyms> (523)
N/A

>  <Target> (523)
DUB

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/p5091-p005091.html

>  <CAS Number> (523)
882257-11-6

>  <ALogP> (523)
4.989

>  <HBA_Count> (523)
1

>  <HBD_Count> (523)
0

>  <Num_RotatableBonds> (523)
4

>  <Name> (523)
P005091(P5091) .cdx

$$$$
P22077.cdx
csChFnd80/08021710302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2618    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    6.0338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8974    7.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    6.3962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6899    4.7950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    6.1950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    1.9950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (524)
1464

>  <Formula> (524)
C12H7F2NO3S2

>  <MolWeight> (524)
315.3156864

>  <Item Name> (524)
P22077

>  <Catalog Number> (524)
S7133

>  <Synonyms> (524)
N/A

>  <Target> (524)
DUB

>  <Form> (524)
Free Base

>  <URL> (524)
http://www.selleckchem.com/products/p22077.html

>  <CAS Number> (524)
1247819-59-5

>  <ALogP> (524)
4.071

>  <HBA_Count> (524)
1

>  <HBD_Count> (524)
0

>  <Num_RotatableBonds> (524)
4

>  <Name> (524)
P22077.cdx

$$$$
PR-619.cdx
csChFnd80/08021710302D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (525)
1465

>  <Formula> (525)
C7H5N5S2

>  <MolWeight> (525)
223.2781

>  <Item Name> (525)
PR-619

>  <Catalog Number> (525)
S7130

>  <Synonyms> (525)
N/A

>  <Target> (525)
DUB

>  <Form> (525)
Free Base

>  <URL> (525)
http://www.selleckchem.com/products/pr-619.html

>  <CAS Number> (525)
2645-32-1

>  <ALogP> (525)
1.212

>  <HBA_Count> (525)
1

>  <HBD_Count> (525)
2

>  <Num_RotatableBonds> (525)
2

>  <Name> (525)
PR-619.cdx

$$$$
Bergapten.cdx
csChFnd80/08021710302D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (526)
1473

>  <Formula> (526)
C12H8O4

>  <MolWeight> (526)
216.18952

>  <Item Name> (526)
Bergapten

>  <Catalog Number> (526)
S4239

>  <Synonyms> (526)
N/A

>  <Target> (526)
DNA/RNA Synthesis

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/bergapten.html

>  <CAS Number> (526)
484-20-8

>  <ALogP> (526)
2.187

>  <HBA_Count> (526)
4

>  <HBD_Count> (526)
0

>  <Num_RotatableBonds> (526)
1

>  <Name> (526)
Bergapten.cdx

$$$$
NLG-919.cdx
csChFnd80/08021710302D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.3484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9341    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    2.6016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1281    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (527)
1484

>  <Formula> (527)
C18H22N2O

>  <MolWeight> (527)
282.38008

>  <Item Name> (527)
NLG919

>  <Catalog Number> (527)
S7111

>  <Synonyms> (527)
N/A

>  <Target> (527)
IDO

>  <Form> (527)
Free Base

>  <URL> (527)
http://www.selleckchem.com/products/nlg919.html

>  <CAS Number> (527)
1402836-58-1

>  <ALogP> (527)
3.255

>  <HBA_Count> (527)
1

>  <HBD_Count> (527)
1

>  <Num_RotatableBonds> (527)
3

>  <Name> (527)
NLG-919.cdx

$$$$
b-AP15.cdx
csChFnd80/08021710302D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (528)
1491

>  <Formula> (528)
C22H17N3O6

>  <MolWeight> (528)
419.38688

>  <Item Name> (528)
b-AP15

>  <Catalog Number> (528)
S4920

>  <Synonyms> (528)
N/A

>  <Target> (528)
DUB

>  <Form> (528)
Free Base

>  <URL> (528)
http://www.selleckchem.com/products/b-ap15.html

>  <CAS Number> (528)
1009817-63-3

>  <ALogP> (528)
3.653

>  <HBA_Count> (528)
2

>  <HBD_Count> (528)
0

>  <Num_RotatableBonds> (528)
5

>  <Name> (528)
b-AP15.cdx

$$$$
DBeQ.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (529)
1493

>  <Formula> (529)
C22H20N4

>  <MolWeight> (529)
340.421

>  <Item Name> (529)
DBeQ

>  <Catalog Number> (529)
S7199

>  <Synonyms> (529)
N/A

>  <Target> (529)
p97

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/dbeq.html

>  <CAS Number> (529)
177355-84-9

>  <ALogP> (529)
5.232

>  <HBA_Count> (529)
2

>  <HBD_Count> (529)
2

>  <Num_RotatableBonds> (529)
6

>  <Name> (529)
DBeQ.cdx

$$$$
GDC-0152.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.7475    8.9928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4475   10.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8169    9.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    7.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1756    7.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6005    7.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6005    6.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    5.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1754    6.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3931    6.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    6.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705    4.7810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0212    7.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (530)
1502

>  <Formula> (530)
C25H34N6O3S

>  <MolWeight> (530)
498.64086

>  <Item Name> (530)
GDC-0152

>  <Catalog Number> (530)
S7010

>  <Synonyms> (530)
N/A

>  <Target> (530)
IAP

>  <Form> (530)
Free Base

>  <URL> (530)
http://www.selleckchem.com/products/gdc-0152.html

>  <CAS Number> (530)
873652-48-3

>  <ALogP> (530)
2.767

>  <HBA_Count> (530)
5

>  <HBD_Count> (530)
3

>  <Num_RotatableBonds> (530)
8

>  <Name> (530)
GDC-0152.cdx

$$$$
MDBN.cdx
csChFnd80/08021710302D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (531)
1509

>  <Formula> (531)
C9H7NO4

>  <MolWeight> (531)
193.15618

>  <Item Name> (531)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Catalog Number> (531)
S4921

>  <Synonyms> (531)
N/A

>  <Target> (531)
Tyrosinase,p97,Syk,Src

>  <Form> (531)
Free Base

>  <URL> (531)
http://www.selleckchem.com/products/mdbn.html

>  <CAS Number> (531)
1485-00-3

>  <ALogP> (531)
1.578

>  <HBA_Count> (531)
2

>  <HBD_Count> (531)
0

>  <Num_RotatableBonds> (531)
2

>  <Name> (531)
MDBN.cdx

$$$$
PYR 41.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.9430    6.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    4.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    8.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901    4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206    3.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8735    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824    4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5152    0.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363    0.2535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (532)
1512

>  <Formula> (532)
C17H13N3O7

>  <MolWeight> (532)
371.30102

>  <Item Name> (532)
PYR-41

>  <Catalog Number> (532)
S7129

>  <Synonyms> (532)
N/A

>  <Target> (532)
E1 Activating

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/pyr-41.html

>  <CAS Number> (532)
418805-02-4

>  <ALogP> (532)
1.87

>  <HBA_Count> (532)
5

>  <HBD_Count> (532)
1

>  <Num_RotatableBonds> (532)
6

>  <Name> (532)
PYR 41.cdx

$$$$
Bromosporine.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (533)
1515

>  <Formula> (533)
C17H20N6O4S

>  <MolWeight> (533)
404.4435

>  <Item Name> (533)
Bromosporine

>  <Catalog Number> (533)
S7233

>  <Synonyms> (533)
N/A

>  <Target> (533)
Epigenetic Reader Domain

>  <Form> (533)
Free Base

>  <URL> (533)
http://www.selleckchem.com/products/bromosporine.html

>  <ALogP> (533)
1.57

>  <HBA_Count> (533)
7

>  <HBD_Count> (533)
2

>  <Num_RotatableBonds> (533)
6

>  <Name> (533)
Bromosporine.cdx

$$$$
mevastatin.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (534)
1533

>  <Formula> (534)
C23H34O5

>  <MolWeight> (534)
390.51306

>  <Item Name> (534)
Mevastatin

>  <Catalog Number> (534)
S4223

>  <Synonyms> (534)
N/A

>  <Target> (534)
HMG-CoA Reductase

>  <Form> (534)
Free Base

>  <URL> (534)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (534)
73573-88-3

>  <ALogP> (534)
3.966

>  <HBA_Count> (534)
4

>  <HBD_Count> (534)
1

>  <Num_RotatableBonds> (534)
7

>  <Name> (534)
mevastatin.cdx

$$$$
192441-08-0.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.6337    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    2.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    4.7564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.2589    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  5  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  0  0  0  0
 14 13  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (535)
1546

>  <Formula> (535)
C10H8BrN5OS

>  <MolWeight> (535)
326.17242

>  <Item Name> (535)
Lomeguatrib

>  <Catalog Number> (535)
S8056

>  <Synonyms> (535)
PaTrin-2

>  <Target> (535)
DNA Methyltransferase

>  <Form> (535)
Free Base

>  <URL> (535)
http://www.selleckchem.com/products/lomeguatrib.html

>  <CAS Number> (535)
192441-08-0

>  <ALogP> (535)
2.131

>  <HBA_Count> (535)
4

>  <HBD_Count> (535)
2

>  <Num_RotatableBonds> (535)
3

>  <Name> (535)
192441-08-0.cdx

$$$$
NSC319726.cdx
csChFnd80/08021710302D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (536)
1547

>  <Formula> (536)
C11H14N4S

>  <MolWeight> (536)
234.32066

>  <Item Name> (536)
NSC319726

>  <Catalog Number> (536)
S7149

>  <Synonyms> (536)
N/A

>  <Target> (536)
p53

>  <Form> (536)
Free Base

>  <URL> (536)
http://www.selleckchem.com/products/nsc319726.html

>  <CAS Number> (536)
71555-25-4

>  <ALogP> (536)
1.906

>  <HBA_Count> (536)
2

>  <HBD_Count> (536)
1

>  <Num_RotatableBonds> (536)
4

>  <Name> (536)
NSC319726.cdx

$$$$
Mechlorethamine HCl.cdx
csChFnd80/08021710302D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (537)
1554

>  <Formula> (537)
C5H12Cl3N

>  <MolWeight> (537)
192.51448

>  <Item Name> (537)
Mechlorethamine HCl

>  <Catalog Number> (537)
S4252

>  <Synonyms> (537)
N/A

>  <Target> (537)
DNA/RNA Synthesis

>  <Form> (537)
Hydrochloride

>  <URL> (537)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

>  <CAS Number> (537)
55-86-7

>  <ALogP> (537)
2.032

>  <HBA_Count> (537)
0

>  <HBD_Count> (537)
0

>  <Num_RotatableBonds> (537)
4

>  <Name> (537)
Mechlorethamine HCl.cdx

$$$$
AZD3514.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.3150    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523   10.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    3.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.9799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3772   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5896    9.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5896    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145    8.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2269    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4394    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2269    6.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (538)
1556

>  <Formula> (538)
C25H32F3N7O2

>  <MolWeight> (538)
519.5624896

>  <Item Name> (538)
AZD3514

>  <Catalog Number> (538)
S7040

>  <Synonyms> (538)
N/A

>  <Target> (538)
Androgen Receptor

>  <Form> (538)
Free Base

>  <URL> (538)
http://www.selleckchem.com/products/azd3514.html

>  <CAS Number> (538)
1240299-33-5

>  <ALogP> (538)
2.235

>  <HBA_Count> (538)
5

>  <HBD_Count> (538)
0

>  <Num_RotatableBonds> (538)
7

>  <Name> (538)
AZD3514.cdx

$$$$
SKI II (SphK-I2).cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3123    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5913    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7239    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0029    0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (539)
1558

>  <Formula> (539)
C15H11ClN2OS

>  <MolWeight> (539)
302.77864

>  <Item Name> (539)
SKI II

>  <Catalog Number> (539)
S7176

>  <Synonyms> (539)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (539)
S1P Receptor

>  <Form> (539)
Free Base

>  <URL> (539)
http://www.selleckchem.com/products/ski-ii.html

>  <CAS Number> (539)
312636-16-1

>  <ALogP> (539)
4.746

>  <HBA_Count> (539)
1

>  <HBD_Count> (539)
2

>  <Num_RotatableBonds> (539)
3

>  <Name> (539)
SKI II (SphK-I2).cdx

$$$$
HA14-1.cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (540)
1559

>  <Formula> (540)
C17H17BrN2O5

>  <MolWeight> (540)
409.23128

>  <Item Name> (540)
HA14-1

>  <Catalog Number> (540)
S1071

>  <Synonyms> (540)
HA141

>  <Target> (540)
Bcl-2

>  <Form> (540)
Free Base

>  <URL> (540)
http://www.selleckchem.com/products/HA14-1.html

>  <CAS Number> (540)
65673-63-4

>  <ALogP> (540)
2.511

>  <HBA_Count> (540)
5

>  <HBD_Count> (540)
1

>  <Num_RotatableBonds> (540)
7

>  <Name> (540)
HA14-1.cdx

$$$$
Mitoxantrone.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    7.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (541)
1561

>  <Formula> (541)
C22H28N4O6

>  <MolWeight> (541)
444.48092

>  <Item Name> (541)
Mitoxantrone

>  <Catalog Number> (541)
S1889

>  <Synonyms> (541)
Novantrone

>  <Target> (541)
Topoisomerase

>  <Form> (541)
Free Base

>  <URL> (541)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (541)
65271-80-9

>  <ALogP> (541)
0.068

>  <HBA_Count> (541)
2

>  <HBD_Count> (541)
8

>  <Num_RotatableBonds> (541)
12

>  <Name> (541)
Mitoxantrone.cdx

$$$$
Bazedoxifene acetate.cdx
csChFnd80/08021710302D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9276    6.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    2.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (542)
1562

>  <Formula> (542)
C32H38N2O5

>  <MolWeight> (542)
530.65452

>  <Item Name> (542)
Bazedoxifene Acetate

>  <Catalog Number> (542)
S2167

>  <Synonyms> (542)
N/A

>  <Target> (542)
Estrogen/progestogen Receptor

>  <Form> (542)
Acetate

>  <URL> (542)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

>  <CAS Number> (542)
198481-33-3

>  <ALogP> (542)
3.981

>  <HBA_Count> (542)
2

>  <HBD_Count> (542)
2

>  <Num_RotatableBonds> (542)
7

>  <Name> (542)
Bazedoxifene acetate.cdx

$$$$
Aloe-emodin.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (543)
1563

>  <Formula> (543)
C15H10O5

>  <MolWeight> (543)
270.2369

>  <Item Name> (543)
Aloe-emodin

>  <Catalog Number> (543)
S2259

>  <Synonyms> (543)
N/A

>  <Target> (543)
Antifection

>  <Form> (543)
Free Base

>  <URL> (543)
http://www.selleckchem.com/products/Aloe-emodin.html

>  <CAS Number> (543)
481-72-1

>  <ALogP> (543)
1.719

>  <HBA_Count> (543)
2

>  <HBD_Count> (543)
3

>  <Num_RotatableBonds> (543)
1

>  <Name> (543)
Aloe-emodin.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3420    2.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9912    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    3.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    6.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    5.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    5.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532    4.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044    1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983    6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (544)
1567

>  <Formula> (544)
C13H16N6O4

>  <MolWeight> (544)
320.30394

>  <Item Name> (544)
Triciribine

>  <Catalog Number> (544)
S1117

>  <Synonyms> (544)
N/A

>  <Target> (544)
Akt

>  <Form> (544)
Free Base

>  <URL> (544)
http://www.selleckchem.com/products/Triciribine.html

>  <CAS Number> (544)
35943-35-2

>  <ALogP> (544)
-1.119

>  <HBA_Count> (544)
4

>  <HBD_Count> (544)
4

>  <Num_RotatableBonds> (544)
2

>  <Name> (544)
untitled.cdx

$$$$
AZD 1480.cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (545)
1568

>  <Formula> (545)
C14H14ClFN8

>  <MolWeight> (545)
348.7659632

>  <Item Name> (545)
AZD1480

>  <Catalog Number> (545)
S2162

>  <Synonyms> (545)
N/A

>  <Target> (545)
JAK

>  <Form> (545)
Free Base

>  <URL> (545)
http://www.selleckchem.com/products/AZD1480.html

>  <CAS Number> (545)
935666-88-9, 1260222-79-4 (TFA)

>  <ALogP> (545)
2.645

>  <HBA_Count> (545)
5

>  <HBD_Count> (545)
3

>  <Num_RotatableBonds> (545)
5

>  <Name> (545)
AZD 1480.cdx

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/08021710302D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (546)
1570

>  <Formula> (546)
C23H32Cl3N3O

>  <MolWeight> (546)
472.87868

>  <Item Name> (546)
Quinacrine 2HCl

>  <Catalog Number> (546)
S4255

>  <Synonyms> (546)
N/A

>  <Target> (546)
Phospholipase (e.g. PLA)

>  <Form> (546)
Dihydrochloride

>  <URL> (546)
http://www.selleckchem.com/products/quinacrine-2hcl.html

>  <CAS Number> (546)
69-05-6

>  <ALogP> (546)
6.43

>  <HBA_Count> (546)
2

>  <HBD_Count> (546)
1

>  <Num_RotatableBonds> (546)
9

>  <Name> (546)
quinacrine dihydrochloride.cdx

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    5.5927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    9.7854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (547)
1571

>  <Formula> (547)
C17H15BrF2N4O3

>  <MolWeight> (547)
441.2268064

>  <Item Name> (547)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Catalog Number> (547)
S7007

>  <Synonyms> (547)
N/A

>  <Target> (547)
MEK

>  <Form> (547)
Free Base

>  <URL> (547)
http://www.selleckchem.com/products/mek162.html

>  <CAS Number> (547)
606143-89-9

>  <ALogP> (547)
2.775

>  <HBA_Count> (547)
3

>  <HBD_Count> (547)
3

>  <Num_RotatableBonds> (547)
6

>  <Name> (547)
MEK162 (ARRY-438162).cdx

$$$$
brefeldin A.cdx
csChFnd80/08021710302D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (548)
1572

>  <Formula> (548)
C16H24O4

>  <MolWeight> (548)
280.35936

>  <Item Name> (548)
Brefeldin A

>  <Catalog Number> (548)
S7046

>  <Synonyms> (548)
BFA

>  <Target> (548)
ATPase

>  <Form> (548)
Free Base

>  <URL> (548)
http://www.selleckchem.com/products/brefeldin-a.html

>  <CAS Number> (548)
20350-15-6

>  <ALogP> (548)
2.152

>  <HBA_Count> (548)
2

>  <HBD_Count> (548)
2

>  <Num_RotatableBonds> (548)
0

>  <Name> (548)
brefeldin A.cdx

$$$$
GSK2334470.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3133    8.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 20 34  1  1  0  0  0
M  END
>  <Mol_ID> (549)
1574

>  <Formula> (549)
C25H34N8O

>  <MolWeight> (549)
462.59046

>  <Item Name> (549)
GSK2334470

>  <Catalog Number> (549)
S7087

>  <Synonyms> (549)
N/A

>  <Target> (549)
PDK-1

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/gsk2334470.html

>  <CAS Number> (549)
1227911-45-6

>  <ALogP> (549)
4.516

>  <HBA_Count> (549)
4

>  <HBD_Count> (549)
4

>  <Num_RotatableBonds> (549)
5

>  <Name> (549)
GSK2334470.cdx

$$$$
SC144.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    7.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    8.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    9.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   10.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   12.1114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543    5.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618    4.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (550)
1575

>  <Formula> (550)
C16H11FN6O

>  <MolWeight> (550)
322.2965432

>  <Item Name> (550)
SC144

>  <Catalog Number> (550)
S7124

>  <Synonyms> (550)
N/A

>  <Target> (550)
P-gp

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/sc144.html

>  <CAS Number> (550)
895158-95-9

>  <ALogP> (550)
1.819

>  <HBA_Count> (550)
4

>  <HBD_Count> (550)
2

>  <Num_RotatableBonds> (550)
3

>  <Name> (550)
SC144.cdx

$$$$
TIC10.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 17 29  2  0  0  0  0
M  END
>  <Mol_ID> (551)
1576

>  <Formula> (551)
C24H26N4O

>  <MolWeight> (551)
386.48944

>  <Item Name> (551)
TIC10 analogue

>  <Catalog Number> (551)
S7127

>  <Synonyms> (551)
TRAIL-inducing Compound 10

>  <Target> (551)
Akt

>  <Form> (551)
Free Base

>  <URL> (551)
http://www.selleckchem.com/products/tic10.html

>  <CAS Number> (551)
41276-02-2

>  <ALogP> (551)
3.212

>  <HBA_Count> (551)
2

>  <HBD_Count> (551)
0

>  <Num_RotatableBonds> (551)
4

>  <Name> (551)
TIC10.cdx

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9828    8.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    7.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2232    5.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    6.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    7.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352   10.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022    9.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   10.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    5.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1125    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5374    7.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    5.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7498    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6  8  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
  3 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (552)
1577

>  <Formula> (552)
C22H22ClN5O2

>  <MolWeight> (552)
423.89538

>  <Item Name> (552)
I-BET-762

>  <Catalog Number> (552)
S7189

>  <Synonyms> (552)
GSK525762, GSK525762A

>  <Target> (552)
Epigenetic Reader Domain

>  <Form> (552)
Free Base

>  <URL> (552)
http://www.selleckchem.com/products/i-bet-762.html

>  <CAS Number> (552)
1260907-17-2

>  <ALogP> (552)
3.288

>  <HBA_Count> (552)
5

>  <HBD_Count> (552)
1

>  <Num_RotatableBonds> (552)
5

>  <Name> (552)
GSK525762 (I-BET-762).cdx

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/08021710302D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (553)
1578

>  <Formula> (553)
C16H10BrN3O2

>  <MolWeight> (553)
356.1735

>  <Item Name> (553)
BIO

>  <Catalog Number> (553)
S7198

>  <Synonyms> (553)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (553)
GSK-3

>  <Form> (553)
Free Base

>  <URL> (553)
http://www.selleckchem.com/products/bio.html

>  <CAS Number> (553)
667463-62-9

>  <ALogP> (553)
2.692

>  <HBA_Count> (553)
2

>  <HBD_Count> (553)
2

>  <Num_RotatableBonds> (553)
0

>  <Name> (553)
BIO (6-bromoindirubin-3-oxime).cdx

$$$$
Thiamet G.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  1  0  0  0
  5 14  1  1  0  0  0
  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
  2 17  1  6  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (554)
1579

>  <Formula> (554)
C9H16N2O4S

>  <MolWeight> (554)
248.29934

>  <Item Name> (554)
Thiamet G

>  <Catalog Number> (554)
S7213

>  <Synonyms> (554)
N/A

>  <Target> (554)
Others

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/thiamet-g.html

>  <CAS Number> (554)
1009816-48-1

>  <ALogP> (554)
-0.613

>  <HBA_Count> (554)
2

>  <HBD_Count> (554)
4

>  <Num_RotatableBonds> (554)
3

>  <Name> (554)
Thiamet G.cdx

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/08021710302D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.1033    3.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    6.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190    5.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    4.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    3.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1034    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 16  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (555)
1581

>  <Formula> (555)
C17H13N5

>  <MolWeight> (555)
287.31862

>  <Item Name> (555)
RepSox

>  <Catalog Number> (555)
S7223

>  <Synonyms> (555)
E-616452, SJN 2511

>  <Target> (555)
TGF-beta/Smad

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/repsox.html

>  <CAS Number> (555)
446859-33-2

>  <ALogP> (555)
3.192

>  <HBA_Count> (555)
4

>  <HBD_Count> (555)
1

>  <Num_RotatableBonds> (555)
2

>  <Name> (555)
RepSox (E-616452, SJN 2511).cdx

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (556)
1585

>  <Formula> (556)
C15H14O3

>  <MolWeight> (556)
242.26986

>  <Item Name> (556)
Beta-Lapachone

>  <Catalog Number> (556)
S7261

>  <Synonyms> (556)
¦Â-Lapachone, ARQ-501

>  <Target> (556)
Topoisomerase

>  <Form> (556)
Free Base

>  <URL> (556)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (556)
4707-32-8

>  <ALogP> (556)
2.509

>  <HBA_Count> (556)
3

>  <HBD_Count> (556)
0

>  <Num_RotatableBonds> (556)
0

>  <Name> (556)
¦Â-Lapachone (ARQ-501).cdx

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/08021710302D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (557)
1588

>  <Formula> (557)
C12H11N3O

>  <MolWeight> (557)
213.23524

>  <Item Name> (557)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (557)
S8076

>  <Synonyms> (557)
N/A

>  <Target> (557)
Dehydrogenase

>  <Form> (557)
Free Base

>  <URL> (557)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (557)
91396-88-2

>  <ALogP> (557)
1.486

>  <HBA_Count> (557)
2

>  <HBD_Count> (557)
2

>  <Num_RotatableBonds> (557)
3

>  <Name> (557)
PluriSln 1(NSC 14613).cdx

$$$$
SGC 0946.cdx
csChFnd80/08021710302D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (558)
1589

>  <Formula> (558)
C28H40BrN7O4

>  <MolWeight> (558)
618.5657

>  <Item Name> (558)
SGC 0946

>  <Catalog Number> (558)
S7079

>  <Synonyms> (558)
N/A

>  <Target> (558)
Histone Methyltransferase

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (558)
3.278

>  <HBA_Count> (558)
4

>  <HBD_Count> (558)
5

>  <Num_RotatableBonds> (558)
10

>  <Name> (558)
SGC 0946.cdx

$$$$
Erastin.cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    2.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973    2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2984    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973    3.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (559)
1590

>  <Formula> (559)
C30H31ClN4O4

>  <MolWeight> (559)
547.04454

>  <Item Name> (559)
Erastin

>  <Catalog Number> (559)
S7242

>  <Synonyms> (559)
N/A

>  <Target> (559)
Ferroptosis

>  <Form> (559)
Free Base

>  <URL> (559)
http://www.selleckchem.com/products/erastin.html

>  <CAS Number> (559)
571203-78-6

>  <ALogP> (559)
4.815

>  <HBA_Count> (559)
5

>  <HBD_Count> (559)
0

>  <Num_RotatableBonds> (559)
8

>  <Name> (559)
Erastin.cdx

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (560)
1591

>  <Formula> (560)
C14H11Cl3N2O3

>  <MolWeight> (560)
361.60774

>  <Item Name> (560)
RI-1

>  <Catalog Number> (560)
S8077

>  <Synonyms> (560)
RAD51 inhibitor 1

>  <Target> (560)
Others

>  <Form> (560)
Free Base

>  <URL> (560)
http://www.selleckchem.com/products/ri-1.html

>  <CAS Number> (560)
415713-60-9

>  <ALogP> (560)
2.544

>  <HBA_Count> (560)
3

>  <HBD_Count> (560)
0

>  <Num_RotatableBonds> (560)
2

>  <Name> (560)
RAD51 inhibitor RI-1.cdx

$$$$
SGI-1027.cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (561)
1595

>  <Formula> (561)
C27H23N7O

>  <MolWeight> (561)
461.51782

>  <Item Name> (561)
SGI-1027

>  <Catalog Number> (561)
S7276

>  <Synonyms> (561)
DNA Methyltransferase Inhibitor II

>  <Target> (561)
DNA Methyltransferase

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/sgi-1027.html

>  <CAS Number> (561)
1020149-73-8

>  <ALogP> (561)
4.718

>  <HBA_Count> (561)
4

>  <HBD_Count> (561)
4

>  <Num_RotatableBonds> (561)
6

>  <Name> (561)
SGI-1027.cdx

$$$$
SRPIN340.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (562)
1596

>  <Formula> (562)
C18H18F3N3O

>  <MolWeight> (562)
349.3502296

>  <Item Name> (562)
SRPIN340

>  <Catalog Number> (562)
S7270

>  <Synonyms> (562)
N/A

>  <Target> (562)
Others

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/srpin340.html

>  <CAS Number> (562)
218156-96-8

>  <ALogP> (562)
3.485

>  <HBA_Count> (562)
2

>  <HBD_Count> (562)
1

>  <Num_RotatableBonds> (562)
4

>  <Name> (562)
SRPIN340.cdx

$$$$
ETP-46464.cdx
csChFnd80/08021710302D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (563)
1597

>  <Formula> (563)
C30H22N4O2

>  <MolWeight> (563)
470.52128

>  <Item Name> (563)
ETP-46464

>  <Catalog Number> (563)
S8050

>  <Synonyms> (563)
N/A

>  <Target> (563)
mTOR

>  <Form> (563)
Free Base

>  <URL> (563)
http://www.selleckchem.com/products/etp-46464.html

>  <CAS Number> (563)
1345675-02-6

>  <ALogP> (563)
5.813

>  <HBA_Count> (563)
4

>  <HBD_Count> (563)
0

>  <Num_RotatableBonds> (563)
3

>  <Name> (563)
ETP-46464.cdx

$$$$
CO-1686(AVL-301).cdx
csChFnd80/08021710302D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 14  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (564)
1600

>  <Formula> (564)
C27H28F3N7O3

>  <MolWeight> (564)
555.5515296

>  <Item Name> (564)
Rociletinib (CO-1686, AVL-301)

>  <Catalog Number> (564)
S7284

>  <Synonyms> (564)
CNX-419, AVL-301

>  <Target> (564)
EGFR

>  <Form> (564)
Free Base

>  <URL> (564)
http://www.selleckchem.com/products/co-1686.html

>  <CAS Number> (564)
1374640-70-6

>  <ALogP> (564)
4.334

>  <HBA_Count> (564)
5

>  <HBD_Count> (564)
3

>  <Num_RotatableBonds> (564)
9

>  <Name> (564)
CO-1686(AVL-301).cdx

$$$$
EHop-016.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6626    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8778    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
  8 22  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (565)
1601

>  <Formula> (565)
C25H30N6O

>  <MolWeight> (565)
430.5453

>  <Item Name> (565)
EHop-016

>  <Catalog Number> (565)
S7319

>  <Synonyms> (565)
N/A

>  <Target> (565)
Rac

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/ehop-016.html

>  <CAS Number> (565)
1380432-32-5

>  <ALogP> (565)
4.407

>  <HBA_Count> (565)
3

>  <HBD_Count> (565)
2

>  <Num_RotatableBonds> (565)
8

>  <Name> (565)
EHop-016.cdx

$$$$
Mitotane.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (566)
1659

>  <Formula> (566)
C14H10Cl4

>  <MolWeight> (566)
320.0412

>  <Item Name> (566)
Mitotane

>  <Catalog Number> (566)
S1732

>  <Synonyms> (566)
Lysodren, Mitotan

>  <Target> (566)
Others

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

>  <CAS Number> (566)
53-19-0

>  <ALogP> (566)
5.745

>  <HBA_Count> (566)
0

>  <HBD_Count> (566)
0

>  <Num_RotatableBonds> (566)
3

>  <Name> (566)
Mitotane.cdx

$$$$
Efaproxiral sodium.cdx
csChFnd80/08021710302D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (567)
1674

>  <Formula> (567)
C20H22NNaO4

>  <MolWeight> (567)
363.38275

>  <Item Name> (567)
Efaproxiral sodium

>  <Catalog Number> (567)
S4263

>  <Synonyms> (567)
N/A

>  <Target> (567)
Others

>  <Form> (567)
Sodium salt

>  <URL> (567)
http://www.selleckchem.com/products/efaproxiral-sodium.html

>  <CAS Number> (567)
170787-99-2

>  <ALogP> (567)
2.408

>  <HBA_Count> (567)
2

>  <HBD_Count> (567)
1

>  <Num_RotatableBonds> (567)
6

>  <Name> (567)
Efaproxiral sodium.cdx

$$$$
Tamibarotene.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (568)
1679

>  <Formula> (568)
C22H25NO3

>  <MolWeight> (568)
351.4388

>  <Item Name> (568)
Tamibarotene

>  <Catalog Number> (568)
S4260

>  <Synonyms> (568)
N/A

>  <Target> (568)
Retinoid Receptor

>  <Form> (568)
Free Base

>  <URL> (568)
http://www.selleckchem.com/products/tamibarotene.html

>  <CAS Number> (568)
94497-51-5

>  <ALogP> (568)
4.673

>  <HBA_Count> (568)
2

>  <HBD_Count> (568)
1

>  <Num_RotatableBonds> (568)
3

>  <Name> (568)
Tamibarotene.cdx

$$$$
bms-345541.cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (569)
1680

>  <Formula> (569)
C14H17N5

>  <MolWeight> (569)
255.31828

>  <Item Name> (569)
bms-345541

>  <Catalog Number> (569)
S8044

>  <Synonyms> (569)
N/A

>  <Target> (569)
I¦ÊB/IKK

>  <Form> (569)
Free Base

>  <URL> (569)
http://www.selleckchem.com/products/bms-345541.html

>  <CAS Number> (569)
445430-58-0

>  <ALogP> (569)
1.472

>  <HBA_Count> (569)
2

>  <HBD_Count> (569)
2

>  <Num_RotatableBonds> (569)
3

>  <Name> (569)
bms-345541.cdx

$$$$
BMS-833923 (XL139).cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 12  1  0  0  0  0
M  END
>  <Mol_ID> (570)
1681

>  <Formula> (570)
C30H27N5O

>  <MolWeight> (570)
473.56828

>  <Item Name> (570)
BMS-833923 (XL139)

>  <Catalog Number> (570)
S7138

>  <Synonyms> (570)
XL139

>  <Target> (570)
Hedgehog/Smoothened

>  <Form> (570)
Free Base

>  <URL> (570)
http://www.selleckchem.com/products/bms-833923.html

>  <CAS Number> (570)
1059734-66-5

>  <ALogP> (570)
6.214

>  <HBA_Count> (570)
3

>  <HBD_Count> (570)
3

>  <Num_RotatableBonds> (570)
7

>  <Name> (570)
BMS-833923 (XL139).cdx

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/08021710302D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   10.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    9.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (571)
1682

>  <Formula> (571)
C34H44N4O4

>  <MolWeight> (571)
572.73756

>  <Item Name> (571)
EPZ-6438 (E7438)

>  <Catalog Number> (571)
S7128

>  <Synonyms> (571)
E7438

>  <Target> (571)
Histone Methyltransferase

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/epz-6438.html

>  <CAS Number> (571)
1403254-99-8

>  <ALogP> (571)
3.506

>  <HBA_Count> (571)
4

>  <HBD_Count> (571)
2

>  <Num_RotatableBonds> (571)
9

>  <Name> (571)
EPZ-6438 (E7438).cdx

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (572)
1686

>  <Formula> (572)
C20H22N2O5

>  <MolWeight> (572)
370.39908

>  <Item Name> (572)
RVX-208(RVX-000222)

>  <Catalog Number> (572)
S7295

>  <Synonyms> (572)
RVX-000222

>  <Target> (572)
Epigenetic Reader Domain

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/rvx-208.html

>  <CAS Number> (572)
1044870-39-4

>  <ALogP> (572)
2.877

>  <HBA_Count> (572)
5

>  <HBD_Count> (572)
2

>  <Num_RotatableBonds> (572)
6

>  <Name> (572)
RVX-208(RVX-000222).cdx

$$$$
TTNPB.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (573)
1689

>  <Formula> (573)
C24H28O2

>  <MolWeight> (573)
348.47792

>  <Item Name> (573)
TTNPB

>  <Catalog Number> (573)
S4627

>  <Synonyms> (573)
Ro 13-7410

>  <Target> (573)
Retinoid Receptor

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

>  <CAS Number> (573)
71441-28-6

>  <ALogP> (573)
6.321

>  <HBA_Count> (573)
1

>  <HBD_Count> (573)
0

>  <Num_RotatableBonds> (573)
3

>  <Name> (573)
TTNPB.cdx

$$$$
SSR128129E (SSR).cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    6.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    3.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1607    4.1112    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3687    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 18 25  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (574)
1691

>  <Formula> (574)
C18H15N2NaO4

>  <MolWeight> (574)
346.31247

>  <Item Name> (574)
SSR128129E (SSR)

>  <Catalog Number> (574)
S7167

>  <Synonyms> (574)
SSR

>  <Target> (574)
FGFR

>  <Form> (574)
Free Base

>  <URL> (574)
http://www.selleckchem.com/products/ssr128129e.html

>  <CAS Number> (574)
848318-25-2

>  <ALogP> (574)
2.802

>  <HBA_Count> (574)
4

>  <HBD_Count> (574)
1

>  <Num_RotatableBonds> (574)
5

>  <Name> (574)
SSR128129E (SSR).cdx

$$$$
TAK-632.cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    6.8668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    5.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    3.0674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4160    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8036    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 16 17  3  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (575)
1692

>  <Formula> (575)
C27H18F4N4O3S

>  <MolWeight> (575)
554.5154328

>  <Item Name> (575)
TAK-632

>  <Catalog Number> (575)
S7291

>  <Synonyms> (575)
N/A

>  <Target> (575)
Raf

>  <Form> (575)
Free Base

>  <URL> (575)
http://www.selleckchem.com/products/tak-632.html

>  <CAS Number> (575)
1228591-30-7

>  <ALogP> (575)
5.74

>  <HBA_Count> (575)
4

>  <HBD_Count> (575)
2

>  <Num_RotatableBonds> (575)
8

>  <Name> (575)
TAK-632.cdx

$$$$
UNC1999.cdx
csChFnd80/08021710302D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9517    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (576)
1694

>  <Formula> (576)
C33H43N7O2

>  <MolWeight> (576)
569.74022

>  <Item Name> (576)
UNC1999

>  <Catalog Number> (576)
S7165

>  <Synonyms> (576)
N/A

>  <Target> (576)
Histone Methyltransferase

>  <Form> (576)
Free Base

>  <URL> (576)
http://www.selleckchem.com/products/unc1999.html

>  <CAS Number> (576)
1431612-23-5

>  <ALogP> (576)
4.629

>  <HBA_Count> (576)
4

>  <HBD_Count> (576)
2

>  <Num_RotatableBonds> (576)
9

>  <Name> (576)
UNC1999.cdx

$$$$
GSK2606414.cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.2260    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    5.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135    6.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4270    7.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    7.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    5.8956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646    6.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7445    4.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1069    5.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169    6.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4545    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0921    7.2043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8068    6.2144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    4.4997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (577)
1695

>  <Formula> (577)
C24H20F3N5O

>  <MolWeight> (577)
451.4437096

>  <Item Name> (577)
GSK2606414

>  <Catalog Number> (577)
S7307

>  <Synonyms> (577)
N/A

>  <Target> (577)
PERK

>  <Form> (577)
Free Base

>  <URL> (577)
http://www.selleckchem.com/products/gsk2606414.html

>  <CAS Number> (577)
1337531-36-8

>  <ALogP> (577)
4.103

>  <HBA_Count> (577)
3

>  <HBD_Count> (577)
1

>  <Num_RotatableBonds> (577)
4

>  <Name> (577)
GSK2606414.cdx

$$$$
JIB04 (NSC693627).cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (578)
1696

>  <Formula> (578)
C17H13ClN4

>  <MolWeight> (578)
308.76492

>  <Item Name> (578)
JIB04 (NSC693627)

>  <Catalog Number> (578)
S7281

>  <Synonyms> (578)
NSC693627

>  <Target> (578)
Histone demethylases

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/jib-04.html

>  <CAS Number> (578)
199596-05-9

>  <ALogP> (578)
4.424

>  <HBA_Count> (578)
3

>  <HBD_Count> (578)
1

>  <Num_RotatableBonds> (578)
4

>  <Name> (578)
JIB04 (NSC693627).cdx

$$$$
ZCL 278.cdx
csChFnd80/08021710302D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    5.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    5.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (579)
1697

>  <Formula> (579)
C21H19BrClN5O4S2

>  <MolWeight> (579)
584.89366

>  <Item Name> (579)
ZCL 278

>  <Catalog Number> (579)
S7293

>  <Synonyms> (579)
N/A

>  <Target> (579)
Rho

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/zcl278.html

>  <CAS Number> (579)
587841-73-4

>  <ALogP> (579)
4.809

>  <HBA_Count> (579)
6

>  <HBD_Count> (579)
3

>  <Num_RotatableBonds> (579)
9

>  <Name> (579)
ZCL 278.cdx

$$$$
AVL-292.cdx
csChFnd80/08021710302D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (580)
1698

>  <Formula> (580)
C22H22FN5O3

>  <MolWeight> (580)
423.4401832

>  <Item Name> (580)
CC-292 (AVL-292)

>  <Catalog Number> (580)
S7173

>  <Synonyms> (580)
CC-292

>  <Target> (580)
BTK

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/avl-292.html

>  <CAS Number> (580)
1202757-89-8

>  <ALogP> (580)
4.087

>  <HBA_Count> (580)
5

>  <HBD_Count> (580)
3

>  <Num_RotatableBonds> (580)
10

>  <Name> (580)
AVL-292.cdx

$$$$
Mdivi-1.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6495    0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    6.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582    7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    4.9496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.0284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (581)
1699

>  <Formula> (581)
C15H10Cl2N2O2S

>  <MolWeight> (581)
353.2231

>  <Item Name> (581)
Mdivi-1

>  <Catalog Number> (581)
S7162

>  <Synonyms> (581)
N/A

>  <Target> (581)
Dynamin

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/mdivi-1.html

>  <CAS Number> (581)
338967-87-6

>  <ALogP> (581)
4.943

>  <HBA_Count> (581)
3

>  <HBD_Count> (581)
0

>  <Num_RotatableBonds> (581)
2

>  <Name> (581)
Mdivi-1.cdx

$$$$
JSH-23.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  7  9  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (582)
1703

>  <Formula> (582)
C16H20N2

>  <MolWeight> (582)
240.3434

>  <Item Name> (582)
JSH-23

>  <Catalog Number> (582)
S7351

>  <Synonyms> (582)
N/A

>  <Target> (582)
NF-¦ÊB

>  <Form> (582)
Free Base

>  <URL> (582)
http://www.selleckchem.com/products/jsh-23.html

>  <CAS Number> (582)
749886-87-1

>  <ALogP> (582)
3.739

>  <HBA_Count> (582)
0

>  <HBD_Count> (582)
2

>  <Num_RotatableBonds> (582)
5

>  <Name> (582)
JSH-23.cdx

$$$$
Sorafenib.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    6.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0459    7.2294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459    9.6543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    9.1443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    5.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    5.6361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
 10  1  2  0  0  0  0
 17  2  1  0  0  0  0
 18  2  1  0  0  0  0
 19  2  1  0  0  0  0
  3  6  1  0  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  5  1  0  0  0  0
 15  4  2  0  0  0  0
 21  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
 20  8  2  0  0  0  0
 26  8  1  0  0  0  0
 22  9  1  0  0  0  0
 13 10  1  0  0  0  0
 11 24  2  0  0  0  0
 12 16  1  0  0  0  0
 27 12  2  0  0  0  0
 25 13  2  0  0  0  0
 16 23  1  0  0  0  0
 25 20  1  0  0  0  0
 32 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  2  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 27  1  0  0  0  0
 31 28  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (583)
1704

>  <Formula> (583)
C21H16ClF3N4O3

>  <MolWeight> (583)
464.8249496

>  <Item Name> (583)
Sorafenib

>  <Catalog Number> (583)
S7397

>  <Synonyms> (583)
BAY 43-9006

>  <Target> (583)
Raf

>  <Form> (583)
Free Base

>  <URL> (583)
http://www.selleckchem.com/products/sorafenib.html

>  <CAS Number> (583)
284461-73-0

>  <ALogP> (583)
4.175

>  <HBA_Count> (583)
4

>  <HBD_Count> (583)
3

>  <Num_RotatableBonds> (583)
6

>  <Name> (583)
Sorafenib.cdx

$$$$
RG2833 (RGFP109).cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (584)
1705

>  <Formula> (584)
C20H25N3O2

>  <MolWeight> (584)
339.4314

>  <Item Name> (584)
RG2833 (RGFP109)

>  <Catalog Number> (584)
S7292

>  <Synonyms> (584)
N/A

>  <Target> (584)
HDAC

>  <Form> (584)
Free Base

>  <URL> (584)
http://www.selleckchem.com/products/rg2833-rgfp109.html

>  <CAS Number> (584)
1215493-56-3

>  <ALogP> (584)
2.895

>  <HBA_Count> (584)
2

>  <HBD_Count> (584)
3

>  <Num_RotatableBonds> (584)
8

>  <Name> (584)
RG2833 (RGFP109).cdx

$$$$
STF-118804.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741    7.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1540    8.2769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3340    9.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253    7.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2827    9.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9034   10.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   11.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882   11.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   10.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417    9.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682   12.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (585)
1707

>  <Formula> (585)
C25H23N3O4S

>  <MolWeight> (585)
461.53282

>  <Item Name> (585)
STF-118804

>  <Catalog Number> (585)
S7316

>  <Synonyms> (585)
N/A

>  <Target> (585)
NAMPT

>  <Form> (585)
Free Base

>  <URL> (585)
http://www.selleckchem.com/products/stf-118804.html

>  <CAS Number> (585)
894187-61-2

>  <ALogP> (585)
3.249

>  <HBA_Count> (585)
6

>  <HBD_Count> (585)
1

>  <Num_RotatableBonds> (585)
7

>  <Name> (585)
STF-118804.cdx

$$$$
WZ4003.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (586)
1709

>  <Formula> (586)
C25H29ClN6O3

>  <MolWeight> (586)
496.98916

>  <Item Name> (586)
WZ4003

>  <Catalog Number> (586)
S7317

>  <Synonyms> (586)
N/A

>  <Target> (586)
AMPK

>  <Form> (586)
Free Base

>  <URL> (586)
http://www.selleckchem.com/products/wz4003.html

>  <CAS Number> (586)
1214265-58-3

>  <ALogP> (586)
4.776

>  <HBA_Count> (586)
5

>  <HBD_Count> (586)
2

>  <Num_RotatableBonds> (586)
8

>  <Name> (586)
WZ4003.cdx

$$$$
ID-8.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0664    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    5.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403    6.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    6.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    5.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662    3.1611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2392    1.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    4.2960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6078    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  2 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (587)
1710

>  <Formula> (587)
C16H14N2O4

>  <MolWeight> (587)
298.29336

>  <Item Name> (587)
ID-8

>  <Catalog Number> (587)
S7327

>  <Synonyms> (587)
N/A

>  <Target> (587)
DYRK

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/id-8.html

>  <CAS Number> (587)
147591-46-6

>  <ALogP> (587)
3.687

>  <HBA_Count> (587)
1

>  <HBD_Count> (587)
1

>  <Num_RotatableBonds> (587)
3

>  <Name> (587)
ID-8.cdx

$$$$
NMS-873.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.9647    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3098    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0445    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    5.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413    4.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511    5.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7511    6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8143    7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5353    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (588)
1712

>  <Formula> (588)
C27H28N4O3S2

>  <MolWeight> (588)
520.66622

>  <Item Name> (588)
NMS-873

>  <Catalog Number> (588)
S7285

>  <Synonyms> (588)
N/A

>  <Target> (588)
p97

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/nms-873.html

>  <CAS Number> (588)
1418013-75-8

>  <ALogP> (588)
5.602

>  <HBA_Count> (588)
6

>  <HBD_Count> (588)
0

>  <Num_RotatableBonds> (588)
8

>  <Name> (588)
NMS-873.cdx

$$$$
AZ20.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 25  1  0  0  0  0
 15 29  1  1  0  0  0
M  END
>  <Mol_ID> (589)
1719

>  <Formula> (589)
C21H24N4O3S

>  <MolWeight> (589)
412.50526

>  <Item Name> (589)
AZ20

>  <Catalog Number> (589)
S7050

>  <Synonyms> (589)
N/A

>  <Target> (589)
ATM/ATR

>  <Form> (589)
Free Base

>  <URL> (589)
http://www.selleckchem.com/products/az20.html

>  <CAS Number> (589)
1233339-22-4

>  <ALogP> (589)
3.038

>  <HBA_Count> (589)
5

>  <HBD_Count> (589)
1

>  <Num_RotatableBonds> (589)
4

>  <Name> (589)
AZ20.cdx

$$$$
CNX-774.cdx
csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.6373   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (590)
1720

>  <Formula> (590)
C26H22FN7O3

>  <MolWeight> (590)
499.4963832

>  <Item Name> (590)
CNX-774

>  <Catalog Number> (590)
S7257

>  <Synonyms> (590)
N/A

>  <Target> (590)
BTK

>  <Form> (590)
Free Base

>  <URL> (590)
http://www.selleckchem.com/products/cnx-774.html

>  <CAS Number> (590)
1202759-32-7

>  <ALogP> (590)
4.281

>  <HBA_Count> (590)
6

>  <HBD_Count> (590)
4

>  <Num_RotatableBonds> (590)
9

>  <Name> (590)
CNX-774.cdx

$$$$
LM-3096 IWP L6.cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  8 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  8  1  0  0  0  0
M  END
>  <Mol_ID> (591)
1721

>  <Formula> (591)
C25H20N4O2S2

>  <MolWeight> (591)
472.5819

>  <Item Name> (591)
IWP L6

>  <Catalog Number> (591)
S7301

>  <Synonyms> (591)
Porcn Inhibitor III

>  <Target> (591)
Wnt/beta-catenin

>  <Form> (591)
Free Base

>  <URL> (591)
http://www.selleckchem.com/products/iwp-l6.html

>  <CAS Number> (591)
1427782-89-5

>  <ALogP> (591)
4.072

>  <HBA_Count> (591)
4

>  <HBD_Count> (591)
1

>  <Num_RotatableBonds> (591)
6

>  <Name> (591)
LM-3096 IWP L6.cdx

$$$$
SGC-CBP30.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    2.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    4.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9233    5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    7.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    0.0918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 13  1  0  0  0  0
M  END
>  <Mol_ID> (592)
1722

>  <Formula> (592)
C28H33ClN4O3

>  <MolWeight> (592)
509.03962

>  <Item Name> (592)
SGC-CBP30

>  <Catalog Number> (592)
S7256

>  <Synonyms> (592)
N/A

>  <Target> (592)
Epigenetic Reader Domain

>  <Form> (592)
Free Base

>  <URL> (592)
http://www.selleckchem.com/products/sgc-cbp30.html

>  <ALogP> (592)
5.22

>  <HBA_Count> (592)
5

>  <HBD_Count> (592)
0

>  <Num_RotatableBonds> (592)
8

>  <Name> (592)
SGC-CBP30.cdx

$$$$
VE-822.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   10.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   12.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   11.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    9.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   10.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   11.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224   10.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2453   11.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6376   11.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (593)
1723

>  <Formula> (593)
C24H25N5O3S

>  <MolWeight> (593)
463.552

>  <Item Name> (593)
VE-822

>  <Catalog Number> (593)
S7102

>  <Synonyms> (593)
N/A

>  <Target> (593)
ATM/ATR

>  <Form> (593)
Free Base

>  <URL> (593)
http://www.selleckchem.com/products/ve-822.html

>  <CAS Number> (593)
1232416-25-9

>  <ALogP> (593)
3.697

>  <HBA_Count> (593)
6

>  <HBD_Count> (593)
2

>  <Num_RotatableBonds> (593)
7

>  <Name> (593)
VE-822.cdx

$$$$
GSK2656157.cdx
csChFnd80/08021710302D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.1311    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    5.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    5.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    6.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853    7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    7.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    4.1789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    7.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    8.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    8.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   11.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   10.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   11.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   12.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   13.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   14.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   12.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   11.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (594)
1727

>  <Formula> (594)
C23H21FN6O

>  <MolWeight> (594)
416.4508432

>  <Item Name> (594)
GSK2656157

>  <Catalog Number> (594)
S7033

>  <Synonyms> (594)
N/A

>  <Target> (594)
PERK

>  <Form> (594)
Free Base

>  <URL> (594)
http://www.selleckchem.com/products/gsk2656157.html

>  <CAS Number> (594)
1337532-29-2

>  <ALogP> (594)
2.926

>  <HBA_Count> (594)
4

>  <HBD_Count> (594)
1

>  <Num_RotatableBonds> (594)
3

>  <Name> (594)
GSK2656157.cdx

$$$$
MK8745.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8273    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579    6.2850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (595)
1728

>  <Formula> (595)
C20H19ClFN5OS

>  <MolWeight> (595)
431.9141632

>  <Item Name> (595)
MK8745

>  <Catalog Number> (595)
S7065

>  <Synonyms> (595)
N/A

>  <Target> (595)
Aurora Kinase

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/mk-8745.html

>  <CAS Number> (595)
885325-71-3

>  <ALogP> (595)
3.805

>  <HBA_Count> (595)
3

>  <HBD_Count> (595)
1

>  <Num_RotatableBonds> (595)
5

>  <Name> (595)
MK8745.cdx

$$$$
LM-3162.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5536    5.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    7.6923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    6.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    5.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    5.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    6.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    7.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    7.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208    8.7435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    6.1856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (596)
1730

>  <Formula> (596)
C18H12Cl2N4O4S

>  <MolWeight> (596)
451.28328

>  <Item Name> (596)
4EGI-1

>  <Catalog Number> (596)
S7369

>  <Synonyms> (596)
N/A

>  <Target> (596)
Others

>  <Form> (596)
Free Base

>  <URL> (596)
http://www.selleckchem.com/products/4egi-1.html

>  <CAS Number> (596)
315706-13-9

>  <ALogP> (596)
5.397

>  <HBA_Count> (596)
3

>  <HBD_Count> (596)
1

>  <Num_RotatableBonds> (596)
7

>  <Name> (596)
LM-3162.cdx

$$$$
FLI-06.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2907    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  6 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 21  1  0  0  0  0
  4 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  2 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (597)
1731

>  <Formula> (597)
C25H30N2O5

>  <MolWeight> (597)
438.5161

>  <Item Name> (597)
FLI-06

>  <Catalog Number> (597)
S7399

>  <Synonyms> (597)
N/A

>  <Target> (597)
Gamma-secretase

>  <Form> (597)
Free Base

>  <URL> (597)
http://www.selleckchem.com/products/fli-06.html

>  <CAS Number> (597)
313967-18-9

>  <ALogP> (597)
4.32

>  <HBA_Count> (597)
3

>  <HBD_Count> (597)
1

>  <Num_RotatableBonds> (597)
5

>  <Name> (597)
FLI-06.cdx

$$$$
LEE011-2.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    8.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8516    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4614    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    4.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    2.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4614    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5542    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (598)
1732

>  <Formula> (598)
C23H30N8O

>  <MolWeight> (598)
434.5373

>  <Item Name> (598)
Ribociclib (LEE011)

>  <Catalog Number> (598)
S7440

>  <Synonyms> (598)
N/A

>  <Target> (598)
CDK

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/lee011.html

>  <CAS Number> (598)
1211441-98-3

>  <ALogP> (598)
2.9

>  <HBA_Count> (598)
4

>  <HBD_Count> (598)
2

>  <Num_RotatableBonds> (598)
5

>  <Name> (598)
LEE011-2.cdx

$$$$
BTB06584.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.1876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (599)
1737

>  <Formula> (599)
C19H12ClNO6S

>  <MolWeight> (599)
417.81968

>  <Item Name> (599)
BTB06584

>  <Catalog Number> (599)
S7460

>  <Synonyms> (599)
N/A

>  <Target> (599)
ATPase

>  <Form> (599)
Free Base

>  <URL> (599)
http://www.selleckchem.com/products/btb06584.html

>  <CAS Number> (599)
219793-45-0

>  <ALogP> (599)
4.923

>  <HBA_Count> (599)
4

>  <HBD_Count> (599)
0

>  <Num_RotatableBonds> (599)
6

>  <Name> (599)
BTB06584.cdx

$$$$
LM-3130 CW069.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1757    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (600)
1738

>  <Formula> (600)
C23H21IN2O3

>  <MolWeight> (600)
500.32891

>  <Item Name> (600)
CW069

>  <Catalog Number> (600)
S7336

>  <Synonyms> (600)
N/A

>  <Target> (600)
Microtubule Associated

>  <Form> (600)
Free Base

>  <URL> (600)
http://www.selleckchem.com/products/cw069.html

>  <ALogP> (600)
1.547

>  <HBA_Count> (600)
2

>  <HBD_Count> (600)
2

>  <Num_RotatableBonds> (600)
8

>  <Name> (600)
LM-3130 CW069.cdx

$$$$
LM-3166 PTC209.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.6520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1501    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (601)
1741

>  <Formula> (601)
C17H13Br2N5OS

>  <MolWeight> (601)
495.19102

>  <Item Name> (601)
PTC-209

>  <Catalog Number> (601)
S7372

>  <Synonyms> (601)
N/A

>  <Target> (601)
Others

>  <Form> (601)
Free Base

>  <URL> (601)
http://www.selleckchem.com/products/ptc-209.html

>  <CAS Number> (601)
315704-66-6

>  <ALogP> (601)
4.871

>  <HBA_Count> (601)
4

>  <HBD_Count> (601)
1

>  <Num_RotatableBonds> (601)
4

>  <Name> (601)
LM-3166 PTC209.cdx

$$$$
LM-3291 CK-636.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7456    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    4.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437    2.3911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
  8 20  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (602)
1742

>  <Formula> (602)
C16H16N2OS

>  <MolWeight> (602)
284.37604

>  <Item Name> (602)
CK-636

>  <Catalog Number> (602)
S7497

>  <Synonyms> (602)
CK-0944636

>  <Target> (602)
Microtubule Associated

>  <Form> (602)
Free Base

>  <URL> (602)
http://www.selleckchem.com/products/ck-636.html

>  <CAS Number> (602)
442632-72-6

>  <ALogP> (602)
3.335

>  <HBA_Count> (602)
1

>  <HBD_Count> (602)
2

>  <Num_RotatableBonds> (602)
4

>  <Name> (602)
LM-3291 CK-636.cdx

$$$$
1164470-53-4.cdx
csChFnd80/08021710302D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0621    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.3122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    4.0122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.5123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    2.4247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 11 12  1  0  0  0  0
  9 11  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (603)
1743

>  <Formula> (603)
C18H15Cl4N3OS

>  <MolWeight> (603)
463.2082

>  <Item Name> (603)
Sal003

>  <Catalog Number> (603)
S7437

>  <Synonyms> (603)
N/A

>  <Target> (603)
phosphatase

>  <Form> (603)
Free Base

>  <URL> (603)
http://www.selleckchem.com/products/sal003.html

>  <CAS Number> (603)
1164470-53-4

>  <ALogP> (603)
6.298

>  <HBA_Count> (603)
1

>  <HBD_Count> (603)
3

>  <Num_RotatableBonds> (603)
8

>  <Name> (603)
1164470-53-4.cdx

$$$$
UNC669.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (604)
1745

>  <Formula> (604)
C15H20BrN3O

>  <MolWeight> (604)
338.2428

>  <Item Name> (604)
UNC669

>  <Catalog Number> (604)
S7373

>  <Synonyms> (604)
N/A

>  <Target> (604)
Epigenetic Reader Domain

>  <Form> (604)
Free Base

>  <URL> (604)
http://www.selleckchem.com/products/unc669.html

>  <CAS Number> (604)
1314241-44-5

>  <ALogP> (604)
1.413

>  <HBA_Count> (604)
2

>  <HBD_Count> (604)
0

>  <Num_RotatableBonds> (604)
2

>  <Name> (604)
UNC669.cdx

$$$$
LM-3053 SKLB1002.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (605)
1747

>  <Formula> (605)
C13H12N4O2S2

>  <MolWeight> (605)
320.38998

>  <Item Name> (605)
SKLB1002

>  <Catalog Number> (605)
S7258

>  <Synonyms> (605)
N/A

>  <Target> (605)
VEGFR

>  <Form> (605)
Free Base

>  <URL> (605)
http://www.selleckchem.com/products/sklb1002.html

>  <CAS Number> (605)
1225451-84-2

>  <ALogP> (605)
2.747

>  <HBA_Count> (605)
6

>  <HBD_Count> (605)
0

>  <Num_RotatableBonds> (605)
4

>  <Name> (605)
LM-3053 SKLB1002.cdx

$$$$
4E1RCat.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.2653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1777    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625    7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5644    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6048    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3137    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9363    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9767    4.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2273    1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    8.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    7.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    6.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625    6.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.6722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6226    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 13  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (606)
1749

>  <Formula> (606)
C28H18N2O6

>  <MolWeight> (606)
478.45232

>  <Item Name> (606)
4E1RCat

>  <Catalog Number> (606)
S7370

>  <Synonyms> (606)
N/A

>  <Target> (606)
Others

>  <Form> (606)
Free Base

>  <URL> (606)
http://www.selleckchem.com/products/4e1rcat.html

>  <CAS Number> (606)
328998-25-0

>  <ALogP> (606)
5.414

>  <HBA_Count> (606)
3

>  <HBD_Count> (606)
0

>  <Num_RotatableBonds> (606)
6

>  <Name> (606)
4E1RCat.cdx

$$$$
OTX015.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6699    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    6.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    7.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5824    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    8.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    7.6978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    6.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    9.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   10.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    9.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202    7.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    6.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    7.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    5.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769    4.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4067    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463    3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (607)
1751

>  <Formula> (607)
C25H22ClN5O2S

>  <MolWeight> (607)
491.99248

>  <Item Name> (607)
OTX015

>  <Catalog Number> (607)
S7360

>  <Synonyms> (607)
N/A

>  <Target> (607)
BET

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/otx015.html

>  <CAS Number> (607)
202590-98-5

>  <ALogP> (607)
4.709

>  <HBA_Count> (607)
4

>  <HBD_Count> (607)
2

>  <Num_RotatableBonds> (607)
4

>  <Name> (607)
OTX015.cdx

$$$$
Z-VAD-FMK.cdx
csChFnd80/08021710302D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  6  0  0  0
  3 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (608)
1755

>  <Formula> (608)
C22H30FN3O7

>  <MolWeight> (608)
467.4879032

>  <Item Name> (608)
Z-VAD-FMK

>  <Catalog Number> (608)
S7023

>  <Synonyms> (608)
N/A

>  <Target> (608)
Caspase

>  <Form> (608)
Free Base

>  <URL> (608)
http://www.selleckchem.com/products/z-vad-fmk.html

>  <CAS Number> (608)
187389-52-2

>  <ALogP> (608)
1.472

>  <HBA_Count> (608)
7

>  <HBD_Count> (608)
3

>  <Num_RotatableBonds> (608)
14

>  <Name> (608)
Z-VAD-FMK.cdx

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    8.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    7.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 12 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (609)
1756

>  <Formula> (609)
C21H18F3N3O3S2

>  <MolWeight> (609)
481.5111296

>  <Item Name> (609)
AGI-6780

>  <Catalog Number> (609)
S7241

>  <Synonyms> (609)
N/A

>  <Target> (609)
Dehydrogenase

>  <Form> (609)
Free Base

>  <URL> (609)
http://www.selleckchem.com/products/agi-6780.html

>  <CAS Number> (609)
1432660-47-3

>  <ALogP> (609)
4.046

>  <HBA_Count> (609)
3

>  <HBD_Count> (609)
3

>  <Num_RotatableBonds> (609)
7

>  <Name> (609)
LM-3037 AGI-6780.cdx

$$$$
ML347.cdx
csChFnd80/08021710302D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1370    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (610)
1760

>  <Formula> (610)
C22H16N4O

>  <MolWeight> (610)
352.38864

>  <Item Name> (610)
ML347

>  <Catalog Number> (610)
S7148

>  <Synonyms> (610)
N/A

>  <Target> (610)
TGF-beta/Smad

>  <Form> (610)
Free Base

>  <URL> (610)
http://www.selleckchem.com/products/ml347.html

>  <CAS Number> (610)
1062368-49-3

>  <ALogP> (610)
3.309

>  <HBA_Count> (610)
4

>  <HBD_Count> (610)
0

>  <Num_RotatableBonds> (610)
3

>  <Name> (610)
ML347.cdx

$$$$
GS-9973.cdx
csChFnd80/08021710302D

 31 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    5.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  7  1  0  0  0  0
M  END
>  <Mol_ID> (611)
1762

>  <Formula> (611)
C23H21N7O

>  <MolWeight> (611)
411.45914

>  <Item Name> (611)
Entospletinib (GS-9973)

>  <Catalog Number> (611)
S7523

>  <Synonyms> (611)
N/A

>  <Target> (611)
Syk

>  <Form> (611)
Free Base

>  <URL> (611)
http://www.selleckchem.com/products/gs-9973.html

>  <CAS Number> (611)
1229208-44-9

>  <ALogP> (611)
2.949

>  <HBA_Count> (611)
4

>  <HBD_Count> (611)
2

>  <Num_RotatableBonds> (611)
4

>  <Name> (611)
GS-9973.cdx

$$$$
DMH1.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4085    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9126    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (612)
1764

>  <Formula> (612)
C24H20N4O

>  <MolWeight> (612)
380.4418

>  <Item Name> (612)
DMH1

>  <Catalog Number> (612)
S7146

>  <Synonyms> (612)
N/A

>  <Target> (612)
TGF-beta/Smad

>  <Form> (612)
Free Base

>  <URL> (612)
http://www.selleckchem.com/products/dmh1.html

>  <CAS Number> (612)
1206711-16-1

>  <ALogP> (612)
4.036

>  <HBA_Count> (612)
4

>  <HBD_Count> (612)
0

>  <Num_RotatableBonds> (612)
4

>  <Name> (612)
DMH1.cdx

$$$$
LDN-212854.cdx
csChFnd80/08021710302D

 31 36  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6167    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5535    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1209    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7514    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (613)
1765

>  <Formula> (613)
C25H22N6

>  <MolWeight> (613)
406.48238

>  <Item Name> (613)
LDN-212854

>  <Catalog Number> (613)
S7147

>  <Synonyms> (613)
BMP Inhibitor III

>  <Target> (613)
TGF-beta/Smad

>  <Form> (613)
Free Base

>  <URL> (613)
http://www.selleckchem.com/products/ldn-212854.html

>  <CAS Number> (613)
1432597-26-6

>  <ALogP> (613)
2.909

>  <HBA_Count> (613)
3

>  <HBD_Count> (613)
1

>  <Num_RotatableBonds> (613)
3

>  <Name> (613)
LDN-212854.cdx

$$$$
CGP 57380.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1767

>  <Formula> (614)
C11H9FN6

>  <MolWeight> (614)
244.2277632

>  <Item Name> (614)
CGP 57380

>  <Catalog Number> (614)
S7421

>  <Synonyms> (614)
N/A

>  <Target> (614)
MNK

>  <Form> (614)
Free Base

>  <URL> (614)
http://www.selleckchem.com/products/cgp57380.html

>  <CAS Number> (614)
522629-08-9

>  <ALogP> (614)
1.981

>  <HBA_Count> (614)
3

>  <HBD_Count> (614)
3

>  <Num_RotatableBonds> (614)
2

>  <Name> (614)
CGP 57380.cdx

$$$$
Vinorelbine tartrate.cdx
csChFnd80/08021710302D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4902    9.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   10.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0214   12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   13.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062   13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   11.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778   10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6271   11.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7676   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   12.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5255    7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9130    7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    6.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4804    8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    9.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256    6.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   11.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   10.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   12.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    9.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    7.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   12.0692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5357   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   14.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   12.0692    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3233   11.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   15.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (615)
1768

>  <Formula> (615)
C53H66N4O20

>  <MolWeight> (615)
1079.10594

>  <Item Name> (615)
Vinorelbine Tartrate

>  <Catalog Number> (615)
S4269

>  <Synonyms> (615)
N/A

>  <Target> (615)
Microtubule Associated

>  <Form> (615)
Tartrate

>  <URL> (615)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (615)
125317-39-7

>  <ALogP> (615)
-4

>  <HBA_Count> (615)
11

>  <HBD_Count> (615)
5

>  <Num_RotatableBonds> (615)
16

>  <Name> (615)
Vinorelbine tartrate.cdx

$$$$
PU-H71.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    6.6066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    6.6066    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 12  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (616)
1771

>  <Formula> (616)
C18H21IN6O2S

>  <MolWeight> (616)
512.36781

>  <Item Name> (616)
PU-H71

>  <Catalog Number> (616)
S8039

>  <Synonyms> (616)
NSC 750424

>  <Target> (616)
HSP

>  <Form> (616)
Free Base

>  <URL> (616)
http://www.selleckchem.com/products/pu-h71.html

>  <CAS Number> (616)
873436-91-0

>  <ALogP> (616)
3.162

>  <HBA_Count> (616)
5

>  <HBD_Count> (616)
2

>  <Num_RotatableBonds> (616)
7

>  <Name> (616)
PU-H71.cdx

$$$$
C646.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8087    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    9.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   11.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   10.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    6.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    6.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9991    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (617)
1774

>  <Formula> (617)
C24H19N3O6

>  <MolWeight> (617)
445.42416

>  <Item Name> (617)
C646

>  <Catalog Number> (617)
S7152

>  <Synonyms> (617)
N/A

>  <Target> (617)
Histone Acetyltransferase

>  <Form> (617)
Free Base

>  <URL> (617)
http://www.selleckchem.com/products/c646.html

>  <CAS Number> (617)
328968-36-1

>  <ALogP> (617)
4.736

>  <HBA_Count> (617)
4

>  <HBD_Count> (617)
0

>  <Num_RotatableBonds> (617)
5

>  <Name> (617)
C646.cdx

$$$$
UNC1215.cdx
csChFnd80/08021710302D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9807    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0439    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 14 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1775

>  <Formula> (618)
C32H43N5O2

>  <MolWeight> (618)
529.71612

>  <Item Name> (618)
UNC1215

>  <Catalog Number> (618)
S7088

>  <Synonyms> (618)
N/A

>  <Target> (618)
Epigenetic Reader Domain

>  <Form> (618)
Free Base

>  <URL> (618)
http://www.selleckchem.com/products/nuc1215.html

>  <CAS Number> (618)
1415800-43-9

>  <ALogP> (618)
3.351

>  <HBA_Count> (618)
2

>  <HBD_Count> (618)
1

>  <Num_RotatableBonds> (618)
6

>  <Name> (618)
UNC1215.cdx

$$$$
LM-3093 AZD9291.cdx
csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (619)
1776

>  <Formula> (619)
C28H33N7O2

>  <MolWeight> (619)
499.60732

>  <Item Name> (619)
AZD9291

>  <Catalog Number> (619)
S7297

>  <Synonyms> (619)
N/A

>  <Target> (619)
EGFR

>  <Form> (619)
Free Base

>  <URL> (619)
http://www.selleckchem.com/products/azd9291.html

>  <CAS Number> (619)
1421373-65-0

>  <ALogP> (619)
4.671

>  <HBA_Count> (619)
4

>  <HBD_Count> (619)
2

>  <Num_RotatableBonds> (619)
10

>  <Name> (619)
LM-3093 AZD9291.cdx

$$$$
GNF-5.cdx
csChFnd80/08021710302D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.1891    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    3.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4837    4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    4.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945    3.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    1.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6919    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3940    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2899    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4892    2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    1.7815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    3.1788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1879    3.6901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 23  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
  4 12  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (620)
1779

>  <Formula> (620)
C20H17F3N4O3

>  <MolWeight> (620)
418.3691896

>  <Item Name> (620)
GNF-5

>  <Catalog Number> (620)
S7526

>  <Synonyms> (620)
N/A

>  <Target> (620)
Bcr-Abl

>  <Form> (620)
Free Base

>  <URL> (620)
http://www.selleckchem.com/products/gnf-5.html

>  <CAS Number> (620)
778277-15-9

>  <ALogP> (620)
4.876

>  <HBA_Count> (620)
4

>  <HBD_Count> (620)
3

>  <Num_RotatableBonds> (620)
8

>  <Name> (620)
GNF-5.cdx

$$$$
LM-3086.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (621)
1781

>  <Formula> (621)
C17H12N2O

>  <MolWeight> (621)
260.28998

>  <Item Name> (621)
PFK15

>  <Catalog Number> (621)
S7289

>  <Synonyms> (621)
PFK-015

>  <Target> (621)
Others

>  <Form> (621)
Free Base

>  <URL> (621)
http://www.selleckchem.com/products/pfk15.html

>  <CAS Number> (621)
4382-63-2

>  <ALogP> (621)
3.166

>  <HBA_Count> (621)
3

>  <HBD_Count> (621)
0

>  <Num_RotatableBonds> (621)
3

>  <Name> (621)
LM-3086.cdx

$$$$
HS-173.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    4.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1783

>  <Formula> (622)
C21H18N4O4S

>  <MolWeight> (622)
422.45702

>  <Item Name> (622)
HS-173

>  <Catalog Number> (622)
S7356

>  <Synonyms> (622)
N/A

>  <Target> (622)
PI3K

>  <Form> (622)
Free Base

>  <URL> (622)
http://www.selleckchem.com/products/hs-173.html

>  <CAS Number> (622)
1276110-06-5

>  <ALogP> (622)
2.058

>  <HBA_Count> (622)
6

>  <HBD_Count> (622)
1

>  <Num_RotatableBonds> (622)
7

>  <Name> (622)
HS-173.cdx

$$$$
GSK923295.cdx
csChFnd80/08021710302D

 42 45  0  0  0  0  0  0  0  0999 V2000
    7.6858    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    2.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    3.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4801    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8857    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9769    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642    2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9712    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2150    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4481    3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6657    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6690    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4519    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2354    1.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8775    3.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0717    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9074    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4448    5.2929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2336    5.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6585    5.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    6.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715    8.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8744    7.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715    8.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9715    8.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    4.8717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 31  1  0  0  0  0
 23 29  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 24 32  1  0  0  0  0
 20 30  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  6  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 35 36  1  0  0  0  0
 15 35  1  0  0  0  0
  9 14  1  0  0  0  0
  4 42  1  0  0  0  0
M  END
>  <Mol_ID> (623)
1784

>  <Formula> (623)
C32H38ClN5O4

>  <MolWeight> (623)
592.12822

>  <Item Name> (623)
GSK923295

>  <Catalog Number> (623)
S7090

>  <Synonyms> (623)
N/A

>  <Target> (623)
Kinesin

>  <Form> (623)
Free Base

>  <URL> (623)
http://www.selleckchem.com/products/gsk923295.html

>  <CAS Number> (623)
1088965-37-0

>  <ALogP> (623)
4.004

>  <HBA_Count> (623)
4

>  <HBD_Count> (623)
3

>  <Num_RotatableBonds> (623)
12

>  <Name> (623)
GSK923295.cdx

$$$$
LM-3134 CH5138303.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  6 20  1  0  0  0  0
 11 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (624)
1787

>  <Formula> (624)
C19H18ClN5O2S

>  <MolWeight> (624)
415.89652

>  <Item Name> (624)
CH5138303

>  <Catalog Number> (624)
S7340

>  <Synonyms> (624)
N/A

>  <Target> (624)
HSP (e.g. HSP90)

>  <Form> (624)
Free Base

>  <URL> (624)
http://www.selleckchem.com/products/ch5138303.html

>  <CAS Number> (624)
959763-06-5

>  <ALogP> (624)
2.956

>  <HBA_Count> (624)
5

>  <HBD_Count> (624)
2

>  <Num_RotatableBonds> (624)
6

>  <Name> (624)
LM-3134 CH5138303.cdx

$$$$
WIKI4.cdx
csChFnd80/08021710302D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    5.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    8.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    7.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    4.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3552    0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0894    5.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4818    5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    6.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7352    7.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 10 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 25  1  0  0  0  0
M  END
>  <Mol_ID> (625)
1789

>  <Formula> (625)
C29H23N5O3S

>  <MolWeight> (625)
521.58962

>  <Item Name> (625)
WIKI4

>  <Catalog Number> (625)
S7490

>  <Synonyms> (625)
N/A

>  <Target> (625)
Wnt/beta-catenin

>  <Form> (625)
Free Base

>  <URL> (625)
http://www.selleckchem.com/products/wiki4.html

>  <CAS Number> (625)
838818-26-1

>  <ALogP> (625)
4.469

>  <HBA_Count> (625)
6

>  <HBD_Count> (625)
0

>  <Num_RotatableBonds> (625)
8

>  <Name> (625)
WIKI4.cdx

$$$$
YH239-EE.cdx
csChFnd80/08021710302D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.9704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    1.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    4.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    1.7710    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
>  <Mol_ID> (626)
1792

>  <Formula> (626)
C25H27Cl2N3O4

>  <MolWeight> (626)
504.40558

>  <Item Name> (626)
YH239-EE

>  <Catalog Number> (626)
S7489

>  <Synonyms> (626)
N/A

>  <Target> (626)
Mdm2

>  <Form> (626)
Free Base

>  <URL> (626)
http://www.selleckchem.com/products/yh239-ee.html

>  <CAS Number> (626)
1364488-67-4

>  <ALogP> (626)
4.912

>  <HBA_Count> (626)
4

>  <HBD_Count> (626)
2

>  <Num_RotatableBonds> (626)
9

>  <Name> (626)
YH239-EE.cdx

$$$$
ML323.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (627)
1794

>  <Formula> (627)
C23H24N6

>  <MolWeight> (627)
384.47686

>  <Item Name> (627)
ML323

>  <Catalog Number> (627)
S7529

>  <Synonyms> (627)
N/A

>  <Target> (627)
DUB

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/ml323.html

>  <CAS Number> (627)
1572414-83-5

>  <ALogP> (627)
5.042

>  <HBA_Count> (627)
4

>  <HBD_Count> (627)
1

>  <Num_RotatableBonds> (627)
6

>  <Name> (627)
ML323.cdx

$$$$
IOX1.cdx
csChFnd80/08021710302D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (628)
1795

>  <Formula> (628)
C10H7NO3

>  <MolWeight> (628)
189.16748

>  <Item Name> (628)
IOX1

>  <Catalog Number> (628)
S7234

>  <Synonyms> (628)
N/A

>  <Target> (628)
Histone demethylases

>  <Form> (628)
Free Base

>  <URL> (628)
http://www.selleckchem.com/products/iox1.html

>  <CAS Number> (628)
5852-78-8

>  <ALogP> (628)
1.404

>  <HBA_Count> (628)
2

>  <HBD_Count> (628)
1

>  <Num_RotatableBonds> (628)
1

>  <Name> (628)
IOX1.cdx

$$$$
VER-50589.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9882    0.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    2.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420    2.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    3.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    5.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    6.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    6.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    5.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849    7.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.2389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    1.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  6  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
>  <Mol_ID> (629)
1797

>  <Formula> (629)
C19H17ClN2O5

>  <MolWeight> (629)
388.80168

>  <Item Name> (629)
VER-50589

>  <Catalog Number> (629)
S7459

>  <Synonyms> (629)
N/A

>  <Target> (629)
HSP (e.g. HSP90)

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/ver-50589.html

>  <CAS Number> (629)
747413-08-7

>  <ALogP> (629)
3.761

>  <HBA_Count> (629)
4

>  <HBD_Count> (629)
3

>  <Num_RotatableBonds> (629)
5

>  <Name> (629)
VER-50589.cdx

$$$$
Vincristine Sulfate.cdx
csChFnd80/08021710302D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    4.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3038    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9365    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9731    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    6.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906   10.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  1  0  0  0
 20 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 34  1  6  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (630)
1801

>  <Formula> (630)
C46H58N4O14S

>  <MolWeight> (630)
923.03612

>  <Item Name> (630)
Vincristine Sulfate

>  <Catalog Number> (630)
S1241

>  <Synonyms> (630)
Leurocristine

>  <Target> (630)
Autophagy,Microtubule Associated

>  <Form> (630)
Sulfate

>  <URL> (630)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

>  <CAS Number> (630)
2068-78-2

>  <ALogP> (630)
3.365

>  <HBA_Count> (630)
8

>  <HBD_Count> (630)
1

>  <Num_RotatableBonds> (630)
10

>  <Name> (630)
Vincristine Sulfate.cdx

$$$$
PF-543 .cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.3126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373   12.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    7.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373    7.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    4.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373    4.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7373    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373    6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7373    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    2.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9581    1.6935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2900    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9585    3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   12.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
  7 32  2  0  0  0  0
  7 33  2  0  0  0  0
M  END
>  <Mol_ID> (631)
1802

>  <Formula> (631)
C27H31NO4S

>  <MolWeight> (631)
465.60434

>  <Item Name> (631)
PF-543

>  <Catalog Number> (631)
S7177

>  <Synonyms> (631)
N/A

>  <Target> (631)
S1P Receptor

>  <Form> (631)
Free Base

>  <URL> (631)
http://www.selleckchem.com/products/pf-543.html

>  <CAS Number> (631)
1415562-82-1

>  <ALogP> (631)
5.016

>  <HBA_Count> (631)
3

>  <HBD_Count> (631)
1

>  <Num_RotatableBonds> (631)
9

>  <Name> (631)
PF-543 .cdx

$$$$
AZD1208.cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6081    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (632)
1803

>  <Formula> (632)
C21H21N3O2S

>  <MolWeight> (632)
379.47534

>  <Item Name> (632)
AZD1208

>  <Catalog Number> (632)
S7104

>  <Synonyms> (632)
N/A

>  <Target> (632)
Pim

>  <Form> (632)
Free Base

>  <URL> (632)
http://www.selleckchem.com/products/azd-1208.html

>  <CAS Number> (632)
1204144-28-4

>  <ALogP> (632)
3.283

>  <HBA_Count> (632)
2

>  <HBD_Count> (632)
2

>  <Num_RotatableBonds> (632)
3

>  <Name> (632)
AZD1208.cdx

$$$$
INH1.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.2099    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    0.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387    2.4930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (633)
1805

>  <Formula> (633)
C18H16N2OS

>  <MolWeight> (633)
308.39744

>  <Item Name> (633)
INH1

>  <Catalog Number> (633)
S7493

>  <Synonyms> (633)
N/A

>  <Target> (633)
Microtubule Associated

>  <Form> (633)
Free Base

>  <URL> (633)
http://www.selleckchem.com/products/inh1.html

>  <CAS Number> (633)
313553-47-8

>  <ALogP> (633)
4.531

>  <HBA_Count> (633)
2

>  <HBD_Count> (633)
1

>  <Num_RotatableBonds> (633)
3

>  <Name> (633)
INH1.cdx

$$$$
PTC-209 HBr.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4220    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    5.3847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    5.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.1946    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    2.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    2.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153    4.6650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5679    2.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9378    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    4.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1308    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4347    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735    1.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    5.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020    2.8100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  8 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (634)
1806

>  <Formula> (634)
C17H14Br3N5OS

>  <MolWeight> (634)
576.10296

>  <Item Name> (634)
PTC-209 HBr

>  <Catalog Number> (634)
S7539

>  <Synonyms> (634)
N/A

>  <Target> (634)
Others

>  <Form> (634)
Hydrobromide 

>  <URL> (634)
http://www.selleckchem.com/products/ptc-209-hbr.html

>  <CAS Number> (634)
1217022-63-3

>  <ALogP> (634)
5.362

>  <HBA_Count> (634)
4

>  <HBD_Count> (634)
1

>  <Num_RotatableBonds> (634)
4

>  <Name> (634)
PTC-209 HBr.cdx

$$$$
CX-6258 HCl .cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5195    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    5.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3726    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    5.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8517    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   10.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    6.3017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1832    9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    1.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 12 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 24 33  2  0  0  0  0
M  END
>  <Mol_ID> (635)
1807

>  <Formula> (635)
C26H25Cl2N3O3

>  <MolWeight> (635)
498.401

>  <Item Name> (635)
CX-6258 HCl

>  <Catalog Number> (635)
S7041

>  <Synonyms> (635)
N/A

>  <Target> (635)
Pim

>  <Form> (635)
Hydrochloride

>  <URL> (635)
http://www.selleckchem.com/products/CX-6258.html

>  <CAS Number> (635)
1353859-00-3

>  <ALogP> (635)
4.416

>  <HBA_Count> (635)
3

>  <HBD_Count> (635)
1

>  <Num_RotatableBonds> (635)
3

>  <Name> (635)
CX-6258 HCl .cdx

$$$$
EMD 1214063.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 11 36  2  0  0  0  0
  7 37  3  0  0  0  0
M  END
>  <Mol_ID> (636)
1809

>  <Formula> (636)
C29H28N6O2

>  <MolWeight> (636)
492.57162

>  <Item Name> (636)
Tepotinib (EMD 1214063)

>  <Catalog Number> (636)
S7067

>  <Synonyms> (636)
N/A

>  <Target> (636)
c-Met

>  <Form> (636)
Free Base

>  <URL> (636)
http://www.selleckchem.com/products/emd-1214063.html

>  <CAS Number> (636)
1100598-32-0

>  <ALogP> (636)
3.629

>  <HBA_Count> (636)
5

>  <HBD_Count> (636)
0

>  <Num_RotatableBonds> (636)
7

>  <Name> (636)
EMD 1214063.cdx

$$$$
LDC000067.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  2  0  0  0  0
  8 26  2  0  0  0  0
M  END
>  <Mol_ID> (637)
1810

>  <Formula> (637)
C18H18N4O3S

>  <MolWeight> (637)
370.42552

>  <Item Name> (637)
LDC000067

>  <Catalog Number> (637)
S7461

>  <Synonyms> (637)
LDC067

>  <Target> (637)
CDK

>  <Form> (637)
Free Base

>  <URL> (637)
http://www.selleckchem.com/products/ldc000067.html

>  <CAS Number> (637)
1073485-20-7

>  <ALogP> (637)
2.783

>  <HBA_Count> (637)
5

>  <HBD_Count> (637)
2

>  <Num_RotatableBonds> (637)
6

>  <Name> (637)
LDC000067.cdx

$$$$
XMD8-92.cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    9.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465   12.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   12.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   14.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    8.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7352    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    8.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7387   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 26  1  0  0  0  0
M  END
>  <Mol_ID> (638)
1812

>  <Formula> (638)
C26H30N6O3

>  <MolWeight> (638)
474.5548

>  <Item Name> (638)
XMD8-92

>  <Catalog Number> (638)
S7525

>  <Synonyms> (638)
N/A

>  <Target> (638)
ERK

>  <Form> (638)
Free Base

>  <URL> (638)
http://www.selleckchem.com/products/xmd8-92.html

>  <CAS Number> (638)
1234480-50-2

>  <ALogP> (638)
3.505

>  <HBA_Count> (638)
4

>  <HBD_Count> (638)
2

>  <Num_RotatableBonds> (638)
5

>  <Name> (638)
XMD8-92.cdx

$$$$
INH6.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1326    5.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    5.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    6.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    1.2922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (639)
1815

>  <Formula> (639)
C19H18N2OS

>  <MolWeight> (639)
322.42402

>  <Item Name> (639)
INH6

>  <Catalog Number> (639)
S7494

>  <Synonyms> (639)
N/A

>  <Target> (639)
Microtubule Associated

>  <Form> (639)
Free Base

>  <URL> (639)
http://www.selleckchem.com/products/inh6.html

>  <CAS Number> (639)
1001753-24-7

>  <ALogP> (639)
5.017

>  <HBA_Count> (639)
2

>  <HBD_Count> (639)
1

>  <Num_RotatableBonds> (639)
3

>  <Name> (639)
INH6.cdx

$$$$
PI-1840.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (640)
1817

>  <Formula> (640)
C22H26N4O3

>  <MolWeight> (640)
394.46684

>  <Item Name> (640)
PI-1840

>  <Catalog Number> (640)
S7462

>  <Synonyms> (640)
N/A

>  <Target> (640)
Proteasome

>  <Form> (640)
Free Base

>  <URL> (640)
http://www.selleckchem.com/products/pi-1840.html

>  <CAS Number> (640)
1401223-22-0

>  <ALogP> (640)
3.22

>  <HBA_Count> (640)
6

>  <HBD_Count> (640)
0

>  <Num_RotatableBonds> (640)
9

>  <Name> (640)
PI-1840.cdx

$$$$
MALT1 inhibitor.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (641)
1820

>  <Formula> (641)
C19H17Cl3N4O3

>  <MolWeight> (641)
455.72228

>  <Item Name> (641)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (641)
S7429

>  <Synonyms> (641)
N/A

>  <Target> (641)
MALT

>  <Form> (641)
Free Base

>  <URL> (641)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (641)
1047953-91-2

>  <ALogP> (641)
4.653

>  <HBA_Count> (641)
5

>  <HBD_Count> (641)
1

>  <Num_RotatableBonds> (641)
8

>  <Name> (641)
MALT1 inhibitor.cdx

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/08021710302D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (642)
1821

>  <Formula> (642)
C19H20F3IN2O5S

>  <MolWeight> (642)
572.3371796

>  <Item Name> (642)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (642)
S1089

>  <Synonyms> (642)
BAY 869766

>  <Target> (642)
MEK

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (642)
923032-37-5

>  <ALogP> (642)
2.827

>  <HBA_Count> (642)
3

>  <HBD_Count> (642)
4

>  <Num_RotatableBonds> (642)
9

>  <Name> (642)
Refametinib (RDEA119, Bay 86-9766) .cdx

$$$$
TAPI-1.cdx
csChFnd80/08021710302D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (643)
1822

>  <Formula> (643)
C26H37N5O5

>  <MolWeight> (643)
499.60248

>  <Item Name> (643)
TAPI-1

>  <Catalog Number> (643)
S7434

>  <Synonyms> (643)
N/A

>  <Target> (643)
Others

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (643)
171235-71-5

>  <ALogP> (643)
0.954

>  <HBA_Count> (643)
4

>  <HBD_Count> (643)
5

>  <Num_RotatableBonds> (643)
13

>  <Name> (643)
TAPI-1.cdx

$$$$
PF-3758309.cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.0420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   10.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    9.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    6.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995    6.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    4.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173    3.6756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4263    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    1.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0488    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118    4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <Mol_ID> (644)
1823

>  <Formula> (644)
C25H30N8OS

>  <MolWeight> (644)
490.6237

>  <Item Name> (644)
PF-3758309

>  <Catalog Number> (644)
S7094

>  <Synonyms> (644)
PF-03758309

>  <Target> (644)
PAK

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/pf-3758309.html

>  <CAS Number> (644)
898044-15-0

>  <ALogP> (644)
4.077

>  <HBA_Count> (644)
4

>  <HBD_Count> (644)
3

>  <Num_RotatableBonds> (644)
6

>  <Name> (644)
PF-3758309.cdx

$$$$
CPI203 .cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3980    6.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    7.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    8.0910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    5.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    7.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9385    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    8.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   10.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   10.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100    7.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    8.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1824

>  <Formula> (645)
C19H18ClN5OS

>  <MolWeight> (645)
399.89712

>  <Item Name> (645)
CPI-203

>  <Catalog Number> (645)
S7304

>  <Synonyms> (645)
N/A

>  <Target> (645)
Epigenetic Reader Domain

>  <Form> (645)
Free Base

>  <URL> (645)
http://www.selleckchem.com/products/cpi-203.html

>  <CAS Number> (645)
1446144-04-2

>  <ALogP> (645)
3.168

>  <HBA_Count> (645)
4

>  <HBD_Count> (645)
1

>  <Num_RotatableBonds> (645)
3

>  <Name> (645)
CPI203 .cdx

$$$$
FH535.cdx
csChFnd80/08021710302D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (646)
1825

>  <Formula> (646)
C13H10Cl2N2O4S

>  <MolWeight> (646)
361.2005

>  <Item Name> (646)
FH535

>  <Catalog Number> (646)
S7484

>  <Synonyms> (646)
N/A

>  <Target> (646)
Wnt/beta-catenin

>  <Form> (646)
Free Base

>  <URL> (646)
http://www.selleckchem.com/products/fh535.html

>  <CAS Number> (646)
108409-83-2

>  <ALogP> (646)
4.027

>  <HBA_Count> (646)
2

>  <HBD_Count> (646)
1

>  <Num_RotatableBonds> (646)
4

>  <Name> (646)
FH535.cdx

$$$$
TMP269.cdx
csChFnd80/08021710302D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333    7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638    9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (647)
1826

>  <Formula> (647)
C25H21F3N4O3S

>  <MolWeight> (647)
514.5194496

>  <Item Name> (647)
TMP269

>  <Catalog Number> (647)
S7324

>  <Synonyms> (647)
N/A

>  <Target> (647)
HDAC

>  <Form> (647)
Free Base

>  <URL> (647)
http://www.selleckchem.com/products/tmp269.html

>  <CAS Number> (647)
1314890-29-3

>  <ALogP> (647)
4.311

>  <HBA_Count> (647)
6

>  <HBD_Count> (647)
1

>  <Num_RotatableBonds> (647)
7

>  <Name> (647)
TMP269.cdx

$$$$
FR 180204.cdx
csChFnd80/08021710302D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    7.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    7.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1828

>  <Formula> (648)
C18H13N7

>  <MolWeight> (648)
327.34272

>  <Item Name> (648)
FR 180204

>  <Catalog Number> (648)
S7524

>  <Synonyms> (648)
N/A

>  <Target> (648)
ERK

>  <Form> (648)
Free Base

>  <URL> (648)
http://www.selleckchem.com/products/fr180204.html

>  <CAS Number> (648)
865362-74-9

>  <ALogP> (648)
2.969

>  <HBA_Count> (648)
4

>  <HBD_Count> (648)
2

>  <Num_RotatableBonds> (648)
2

>  <Name> (648)
FR 180204.cdx

$$$$
HJC0350.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2160    8.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    6.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    6.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    8.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   10.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.6755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    3.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    4.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    4.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (649)
1830

>  <Formula> (649)
C15H19NO2S

>  <MolWeight> (649)
277.38186

>  <Item Name> (649)
HJC0350

>  <Catalog Number> (649)
S7500

>  <Synonyms> (649)
N/A

>  <Target> (649)
cAMP

>  <Form> (649)
Free Base

>  <URL> (649)
http://www.selleckchem.com/products/hjc0350.html

>  <CAS Number> (649)
885434-70-8

>  <ALogP> (649)
4.371

>  <HBA_Count> (649)
2

>  <HBD_Count> (649)
0

>  <Num_RotatableBonds> (649)
2

>  <Name> (649)
HJC0350.cdx

$$$$
HO-3867.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
  6 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (650)
1831

>  <Formula> (650)
C28H30F2N2O2

>  <MolWeight> (650)
464.5468064

>  <Item Name> (650)
HO-3867

>  <Catalog Number> (650)
S7501

>  <Synonyms> (650)
N/A

>  <Target> (650)
STAT

>  <Form> (650)
Free Base

>  <URL> (650)
http://www.selleckchem.com/products/ho-3867.html

>  <CAS Number> (650)
1172133-28-6

>  <ALogP> (650)
5.209

>  <HBA_Count> (650)
1

>  <HBD_Count> (650)
0

>  <Num_RotatableBonds> (650)
4

>  <Name> (650)
HO-3867.cdx

$$$$
PD173955 .cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
  1 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
>  <Mol_ID> (651)
1836

>  <Formula> (651)
C21H18Cl2N4OS

>  <MolWeight> (651)
445.36482

>  <Item Name> (651)
PD173955

>  <Catalog Number> (651)
S7269

>  <Synonyms> (651)
N/A

>  <Target> (651)
Bcr-Abl

>  <Form> (651)
Free Base

>  <URL> (651)
http://www.selleckchem.com/products/pd173955.html

>  <CAS Number> (651)
260415-63-2

>  <ALogP> (651)
4.854

>  <HBA_Count> (651)
3

>  <HBD_Count> (651)
1

>  <Num_RotatableBonds> (651)
4

>  <Name> (651)
PD173955 .cdx

$$$$
SB-3CT.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (652)
1842

>  <Formula> (652)
C15H14O3S2

>  <MolWeight> (652)
306.39986

>  <Item Name> (652)
SB-3CT

>  <Catalog Number> (652)
S7430

>  <Synonyms> (652)
N/A

>  <Target> (652)
MMP

>  <Form> (652)
Free Base

>  <URL> (652)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (652)
292605-14-2

>  <ALogP> (652)
3.377

>  <HBA_Count> (652)
3

>  <HBD_Count> (652)
0

>  <Num_RotatableBonds> (652)
5

>  <Name> (652)
SB-3CT.cdx

$$$$
Chloroambucil.cdx
csChFnd80/08021710302D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (653)
1844

>  <Formula> (653)
C14H19Cl2NO2

>  <MolWeight> (653)
304.21216

>  <Item Name> (653)
Chloroambucil

>  <Catalog Number> (653)
S4288

>  <Synonyms> (653)
Chlorambucil

>  <Target> (653)
DNA/RNA Synthesis

>  <Form> (653)
Free Base

>  <URL> (653)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (653)
305-03-3

>  <ALogP> (653)
3.899

>  <HBA_Count> (653)
1

>  <HBD_Count> (653)
0

>  <Num_RotatableBonds> (653)
9

>  <Name> (653)
Chloroambucil.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (654)
1846

>  <Formula> (654)
C16H21ClIN3O4S

>  <MolWeight> (654)
513.77811

>  <Item Name> (654)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (654)
S7332

>  <Synonyms> (654)
N/A

>  <Target> (654)
Rho

>  <Form> (654)
Free Base

>  <URL> (654)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (654)
1469337-91-4

>  <ALogP> (654)
1.17

>  <HBA_Count> (654)
4

>  <HBD_Count> (654)
2

>  <Num_RotatableBonds> (654)
7

>  <Name> (654)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/08021710302D

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 16 28  2  0  0  0  0
 16 29  2  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 17  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 16  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (655)
1847

>  <Formula> (655)
C29H27F5N2O5S

>  <MolWeight> (655)
610.592096

>  <Item Name> (655)
SH-4-54

>  <Catalog Number> (655)
S7337

>  <Synonyms> (655)
N/A

>  <Target> (655)
STAT

>  <Form> (655)
Free Base

>  <URL> (655)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (655)
1456632-40-8

>  <ALogP> (655)
6.221

>  <HBA_Count> (655)
4

>  <HBD_Count> (655)
0

>  <Num_RotatableBonds> (655)
9

>  <Name> (655)
SH-4-54.cdx

$$$$
WH-4-023.cdx
csChFnd80/08021710302D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (656)
1854

>  <Formula> (656)
C32H36N6O4

>  <MolWeight> (656)
568.66604

>  <Item Name> (656)
WH-4-023

>  <Catalog Number> (656)
S7565

>  <Synonyms> (656)
KIN001-112

>  <Target> (656)
Src

>  <Form> (656)
Free Base

>  <URL> (656)
http://www.selleckchem.com/products/wh-4-023.html

>  <CAS Number> (656)
837422-57-8

>  <ALogP> (656)
6.843

>  <HBA_Count> (656)
6

>  <HBD_Count> (656)
1

>  <Num_RotatableBonds> (656)
9

>  <Name> (656)
WH-4-023.cdx

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/08021710302D

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    5.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    6.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    5.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6759    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    4.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0900    4.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3652    4.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    7.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511    7.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891    6.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5032    3.8471    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.9529    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7784    4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6777    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3661    2.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404    5.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9165    3.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7788    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9209    1.3933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2005    1.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3381    3.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1961    4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6132    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3385    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   22.5487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 28 22  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  1  0  0  0
 29 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (657)
1857

>  <Formula> (657)
C23H34N3Na2O10P

>  <MolWeight> (657)
589.483461

>  <Item Name> (657)
Phosphoramidon Disodium Salt

>  <Catalog Number> (657)
S7382

>  <Synonyms> (657)
N/A

>  <Target> (657)
Others

>  <Form> (657)
Disodium Salt

>  <URL> (657)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (657)
164204-38-0

>  <ALogP> (657)
0.472

>  <HBA_Count> (657)
4

>  <HBD_Count> (657)
6

>  <Num_RotatableBonds> (657)
11

>  <Name> (657)
Phosphoramidon disodium salt.cdx

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (658)
1860

>  <Formula> (658)
C19H17NO3

>  <MolWeight> (658)
307.34318

>  <Item Name> (658)
SF1670 (PTEN inhibitor)

>  <Catalog Number> (658)
S7310

>  <Synonyms> (658)
N/A

>  <Target> (658)
PTEN

>  <Form> (658)
Free Base

>  <URL> (658)
http://www.selleckchem.com/products/sf1670.html

>  <CAS Number> (658)
345630-40-2

>  <ALogP> (658)
3.475

>  <HBA_Count> (658)
3

>  <HBD_Count> (658)
1

>  <Num_RotatableBonds> (658)
2

>  <Name> (658)
SF1670 (PTEN inhibitor).cdx

$$$$
IM-12.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    5.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0643    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    5.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    5.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122    2.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
  1 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
 21 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (659)
1861

>  <Formula> (659)
C22H20FN3O2

>  <MolWeight> (659)
377.4115032

>  <Item Name> (659)
IM-12

>  <Catalog Number> (659)
S7566

>  <Synonyms> (659)
N/A

>  <Target> (659)
GSK-3

>  <Form> (659)
Free Base

>  <URL> (659)
http://www.selleckchem.com/products/im-12.html

>  <CAS Number> (659)
1129669-05-1

>  <ALogP> (659)
3.074

>  <HBA_Count> (659)
2

>  <HBD_Count> (659)
2

>  <Num_RotatableBonds> (659)
5

>  <Name> (659)
IM-12.cdx

$$$$
deltarasin.cdx
csChFnd80/08021710302D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3664    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6552    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    6.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809    4.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9894    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925    5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    5.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825    8.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    8.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    6.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    4.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   11.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   11.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   10.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  5  1  0  0  0  0
 20  8  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 14  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (660)
1864

>  <Formula> (660)
C40H37N5O

>  <MolWeight> (660)
603.75468

>  <Item Name> (660)
Deltarasin

>  <Catalog Number> (660)
S7224

>  <Synonyms> (660)
N/A

>  <Target> (660)
PDE

>  <Form> (660)
Free Base

>  <URL> (660)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (660)
1440898-61-2

>  <ALogP> (660)
8.52

>  <HBA_Count> (660)
3

>  <HBD_Count> (660)
1

>  <Num_RotatableBonds> (660)
9

>  <Name> (660)
deltarasin.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (661)
1868

>  <Formula> (661)
C20H18FN5O2

>  <MolWeight> (661)
379.3876232

>  <Item Name> (661)
HSP990 (NVP-HSP990)

>  <Catalog Number> (661)
S7097

>  <Synonyms> (661)
N/A

>  <Target> (661)
HSP (e.g. HSP90)

>  <Form> (661)
Free Base

>  <URL> (661)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (661)
934343-74-5

>  <ALogP> (661)
2.669

>  <HBA_Count> (661)
5

>  <HBD_Count> (661)
2

>  <Num_RotatableBonds> (661)
3

>  <Name> (661)
NVP-HSP990(HSP990) .cdx

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.9000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0306    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 23 20  1  1  0  0  0
 17 20  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 26 27  1  0  0  0  0
 13 26  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (662)
1872

>  <Formula> (662)
C24H25ClFN5O3

>  <MolWeight> (662)
485.9384032

>  <Item Name> (662)
Afatinib (BIBW2992)

>  <Catalog Number> (662)
S1011

>  <Synonyms> (662)
N/A

>  <Target> (662)
EGFR

>  <Form> (662)
Free Base

>  <URL> (662)
http://www.selleckchem.com/products/BIBW2992.html

>  <CAS Number> (662)
439081-18-2

>  <ALogP> (662)
3.917

>  <HBA_Count> (662)
5

>  <HBD_Count> (662)
2

>  <Num_RotatableBonds> (662)
8

>  <Name> (662)
BIBW2992 (Afatinib).cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (663)
1881

>  <Formula> (663)
C17H18N6

>  <MolWeight> (663)
306.36502

>  <Item Name> (663)
Ruxolitinib (INCB018424)

>  <Catalog Number> (663)
S1378

>  <Synonyms> (663)
N/A

>  <Target> (663)
JAK

>  <Form> (663)
Free Base

>  <URL> (663)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (663)
941678-49-5

>  <ALogP> (663)
2.88

>  <HBA_Count> (663)
3

>  <HBD_Count> (663)
1

>  <Num_RotatableBonds> (663)
4

>  <Name> (663)
R-Ruxolitinib.cdx

$$$$
Temsirolimus.cdx
csChFnd80/08021710302D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   16.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   16.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   10.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   10.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9383   10.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    8.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    8.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   11.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707    6.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538    6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    6.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    4.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5092    3.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5092    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9471    3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    5.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    2.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5735    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2517    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4106    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  1  0  0  0
 41 47  1  1  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 24 56  1  6  0  0  0
 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 61 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 68  1  1  0  0  0
 49 69  1  6  0  0  0
 69 70  1  0  0  0  0
 50 71  1  0  0  0  0
 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (664)
1882

>  <Formula> (664)
C56H87NO16

>  <MolWeight> (664)
1030.28708

>  <Item Name> (664)
Temsirolimus (CCI-779, NSC 683864)

>  <Catalog Number> (664)
S1044

>  <Synonyms> (664)
N/A

>  <Target> (664)
mTOR

>  <Form> (664)
Free Base

>  <URL> (664)
http://www.selleckchem.com/products/Temsirolimus.html

>  <CAS Number> (664)
162635-04-3

>  <ALogP> (664)
6.039

>  <HBA_Count> (664)
12

>  <HBD_Count> (664)
3

>  <Num_RotatableBonds> (664)
11

>  <Name> (664)
Temsirolimus.cdx

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/08021710302D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (665)
1883

>  <Formula> (665)
C15H22N2O3

>  <MolWeight> (665)
278.34678

>  <Item Name> (665)
Santacruzamate A (CAY10683)

>  <Catalog Number> (665)
S7595

>  <Synonyms> (665)
N/A

>  <Target> (665)
HDAC

>  <Form> (665)
Free Base

>  <URL> (665)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

>  <CAS Number> (665)
1477949-42-0

>  <ALogP> (665)
1.899

>  <HBA_Count> (665)
3

>  <HBD_Count> (665)
2

>  <Num_RotatableBonds> (665)
9

>  <Name> (665)
CAY10683 (Santacruzamate A).cdx

$$$$
6H05.cdx
csChFnd80/08021710302D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.6193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8782    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3031    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  2  0  0  0  0
 17 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (666)
1884

>  <Formula> (666)
C22H31ClF3N3O4S3

>  <MolWeight> (666)
590.1424496

>  <Item Name> (666)
6H05

>  <Catalog Number> (666)
S7330

>  <Synonyms> (666)
N/A

>  <Target> (666)
Rho

>  <Form> (666)
triflouroacetate

>  <URL> (666)
http://www.selleckchem.com/products/6h05.html

>  <CAS Number> (666)
No

>  <ALogP> (666)
1.174

>  <HBA_Count> (666)
3

>  <HBD_Count> (666)
1

>  <Num_RotatableBonds> (666)
12

>  <Name> (666)
6H05.cdx

$$$$
ARQ 621.cdx
csChFnd80/08021710302D

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (667)
1885

>  <Formula> (667)
C28H24Cl2FN5O2

>  <MolWeight> (667)
552.4268632

>  <Item Name> (667)
ARQ 621

>  <Catalog Number> (667)
S7355

>  <Synonyms> (667)
N/A

>  <Target> (667)
Kinesin

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/arq-621.html

>  <CAS Number> (667)
1095253-39-6

>  <ALogP> (667)
5.98

>  <HBA_Count> (667)
3

>  <HBD_Count> (667)
2

>  <Num_RotatableBonds> (667)
9

>  <Name> (667)
ARQ 621.cdx

$$$$
ESI-09.cdx
csChFnd80/08021710302D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    6.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 23  3  0  0  0  0
M  END
>  <Mol_ID> (668)
1886

>  <Formula> (668)
C16H15ClN4O2

>  <MolWeight> (668)
330.7689

>  <Item Name> (668)
ESI-09

>  <Catalog Number> (668)
S7499

>  <Synonyms> (668)
N/A

>  <Target> (668)
cAMP

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/esi-09.html

>  <CAS Number> (668)
263707-16-0

>  <ALogP> (668)
4.569

>  <HBA_Count> (668)
4

>  <HBD_Count> (668)
1

>  <Num_RotatableBonds> (668)
5

>  <Name> (668)
ESI-09.cdx

$$$$
INCB024360.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8890    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.2544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    1.4544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (669)
1887

>  <Formula> (669)
C9H7ClFN5O2

>  <MolWeight> (669)
271.6355832

>  <Item Name> (669)
INCB024360 analogue

>  <Catalog Number> (669)
S7587

>  <Synonyms> (669)
N/A

>  <Target> (669)
IDO

>  <Form> (669)
Free Base

>  <URL> (669)
http://www.selleckchem.com/products/incb024360.html

>  <CAS Number> (669)
914471-09-3

>  <ALogP> (669)
1.577

>  <HBA_Count> (669)
4

>  <HBD_Count> (669)
2

>  <Num_RotatableBonds> (669)
3

>  <Name> (669)
INCB024360.cdx

$$$$
filgotinib.cdx
csChFnd80/08021710302D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (670)
1889

>  <Formula> (670)
C21H23N5O3S

>  <MolWeight> (670)
425.50402

>  <Item Name> (670)
Filgotinib£¨GLPG0643)

>  <Catalog Number> (670)
S7605

>  <Synonyms> (670)
N/A

>  <Target> (670)
JAK

>  <Form> (670)
Free Base

>  <URL> (670)
http://www.selleckchem.com/products/filgotinib.html

>  <CAS Number> (670)
1206161-97-8

>  <ALogP> (670)
2.461

>  <HBA_Count> (670)
5

>  <HBD_Count> (670)
1

>  <Num_RotatableBonds> (670)
5

>  <Name> (670)
filgotinib.cdx

$$$$
LCL161.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (671)
1894

>  <Formula> (671)
C26H33FN4O3S

>  <MolWeight> (671)
500.6286232

>  <Item Name> (671)
LCL161

>  <Catalog Number> (671)
S7009

>  <Synonyms> (671)
N/A

>  <Target> (671)
IAP

>  <Form> (671)
Free Base

>  <URL> (671)
http://www.selleckchem.com/products/lcl161.html

>  <CAS Number> (671)
1005342-46-0

>  <ALogP> (671)
3.785

>  <HBA_Count> (671)
4

>  <HBD_Count> (671)
2

>  <Num_RotatableBonds> (671)
8

>  <Name> (671)
LCL161.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/08021710302D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (672)
1895

>  <Formula> (672)
C15H17ClIN3O3

>  <MolWeight> (672)
449.67125

>  <Item Name> (672)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (672)
S7331

>  <Synonyms> (672)
N/A

>  <Target> (672)
Rho

>  <Form> (672)
Free Base

>  <URL> (672)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (672)
1469337-95-8

>  <ALogP> (672)
1.819

>  <HBA_Count> (672)
2

>  <HBD_Count> (672)
2

>  <Num_RotatableBonds> (672)
4

>  <Name> (672)
K-Ras(G12C) inhibitor 12.cdx

$$$$
Tasquinimod .cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (673)
1896

>  <Formula> (673)
C20H17F3N2O4

>  <MolWeight> (673)
406.3551896

>  <Item Name> (673)
Tasquinimod

>  <Catalog Number> (673)
S7617

>  <Synonyms> (673)
ABR-215050

>  <Target> (673)
HDAC

>  <Form> (673)
Free Base

>  <URL> (673)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (673)
254964-60-8

>  <ALogP> (673)
2.797

>  <HBA_Count> (673)
3

>  <HBD_Count> (673)
1

>  <Num_RotatableBonds> (673)
4

>  <Name> (673)
Tasquinimod .cdx

$$$$
GNF5837.cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    5.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4445    4.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6542    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0236    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.6395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5930    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9853    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2764    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0640    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 19 13  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 11 29  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 26  2  0  0  0  0
M  END
>  <Mol_ID> (674)
1901

>  <Formula> (674)
C28H21F4N5O2

>  <MolWeight> (674)
535.4922528

>  <Item Name> (674)
GNF-5837

>  <Catalog Number> (674)
S7519

>  <Synonyms> (674)
N/A

>  <Target> (674)
Trk receptor

>  <Form> (674)
Free Base

>  <URL> (674)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (674)
1033769-28-6

>  <ALogP> (674)
5.993

>  <HBA_Count> (674)
2

>  <HBD_Count> (674)
5

>  <Num_RotatableBonds> (674)
6

>  <Name> (674)
GNF5837.cdx

$$$$
LY2874455.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    7.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    7.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2303    6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173    8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962    7.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289    8.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  6  0  0  0
M  END
>  <Mol_ID> (675)
1906

>  <Formula> (675)
C21H19Cl2N5O2

>  <MolWeight> (675)
444.31386

>  <Item Name> (675)
LY2874455

>  <Catalog Number> (675)
S7057

>  <Synonyms> (675)
N/A

>  <Target> (675)
FGFR

>  <Form> (675)
Free Base

>  <URL> (675)
http://www.selleckchem.com/products/ly2874455.html

>  <CAS Number> (675)
1254473-64-7

>  <ALogP> (675)
4.121

>  <HBA_Count> (675)
4

>  <HBD_Count> (675)
2

>  <Num_RotatableBonds> (675)
7

>  <Name> (675)
LY2874455.cdx

$$$$
UMI-77 .cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  8 22  1  0  0  0  0
  7 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (676)
1908

>  <Formula> (676)
C18H14BrNO5S2

>  <MolWeight> (676)
468.34146

>  <Item Name> (676)
UMI-77

>  <Catalog Number> (676)
S7531

>  <Synonyms> (676)
N/A

>  <Target> (676)
Bcl-2

>  <Form> (676)
Free Base

>  <URL> (676)
http://www.selleckchem.com/products/umi-77.html

>  <CAS Number> (676)
518303-20-3

>  <ALogP> (676)
3.755

>  <HBA_Count> (676)
3

>  <HBD_Count> (676)
2

>  <Num_RotatableBonds> (676)
6

>  <Name> (676)
UMI-77 .cdx

$$$$
Remodelin.cdx
csChFnd80/08021710302D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.6887    5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    6.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    7.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    1.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    4.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.7187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    1.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987    1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    6.3406    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (677)
1911

>  <Formula> (677)
C15H15BrN4S

>  <MolWeight> (677)
363.2754

>  <Item Name> (677)
Remodelin

>  <Catalog Number> (677)
S7641

>  <Synonyms> (677)
N/A

>  <Target> (677)
Histone Acetyltransferase

>  <Form> (677)
hydrobromide salt

>  <URL> (677)
http://www.selleckchem.com/products/remodelin.html

>  <CAS Number> (677)
1622921-15-6

>  <ALogP> (677)
4.031

>  <HBA_Count> (677)
2

>  <HBD_Count> (677)
1

>  <Num_RotatableBonds> (677)
3

>  <Name> (677)
Remodelin.cdx

$$$$
GSK650394.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    8.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    8.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    4.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595    6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671    7.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (678)
1912

>  <Formula> (678)
C25H22N2O2

>  <MolWeight> (678)
382.45438

>  <Item Name> (678)
GSK650394

>  <Catalog Number> (678)
S7209

>  <Synonyms> (678)
N/A

>  <Target> (678)
Others

>  <Form> (678)
Free Base

>  <URL> (678)
http://www.selleckchem.com/products/gsk650394.html

>  <CAS Number> (678)
890842-28-1

>  <ALogP> (678)
5.573

>  <HBA_Count> (678)
2

>  <HBD_Count> (678)
1

>  <Num_RotatableBonds> (678)
4

>  <Name> (678)
GSK650394.cdx

$$$$
G-749.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (679)
1913

>  <Formula> (679)
C25H25BrN6O2

>  <MolWeight> (679)
521.409

>  <Item Name> (679)
G-749

>  <Catalog Number> (679)
S7545

>  <Synonyms> (679)
N/A

>  <Target> (679)
FLT3

>  <Form> (679)
Free Base

>  <URL> (679)
http://www.selleckchem.com/products/g-749.html

>  <CAS Number> (679)
1457983-28-6

>  <ALogP> (679)
3.919

>  <HBA_Count> (679)
4

>  <HBD_Count> (679)
3

>  <Num_RotatableBonds> (679)
6

>  <Name> (679)
G-749.cdx

$$$$
EW-7197.cdx
csChFnd80/08021710302D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.6136    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    3.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    6.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680    6.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    8.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    8.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    6.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3680    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    8.7678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  8  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 13 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 14  1  0  0  0  0
M  END
>  <Mol_ID> (680)
1914

>  <Formula> (680)
C22H18FN7

>  <MolWeight> (680)
399.4236232

>  <Item Name> (680)
EW-7197

>  <Catalog Number> (680)
S7530

>  <Synonyms> (680)
N/A

>  <Target> (680)
TGF-beta/Smad

>  <Form> (680)
Free Base

>  <URL> (680)
http://www.selleckchem.com/products/ew-7197.html

>  <CAS Number> (680)
1352608-82-2

>  <ALogP> (680)
3.621

>  <HBA_Count> (680)
4

>  <HBD_Count> (680)
2

>  <Num_RotatableBonds> (680)
5

>  <Name> (680)
EW-7197.cdx

$$$$
VS-5584 (SB2343).cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
>  <Mol_ID> (681)
1918

>  <Formula> (681)
C17H22N8O

>  <MolWeight> (681)
354.40958

>  <Item Name> (681)
VS-5584 (SB2343)

>  <Catalog Number> (681)
S7016

>  <Synonyms> (681)
N/A

>  <Target> (681)
PI3K

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/vs-5584-sb2343.html

>  <CAS Number> (681)
1246560-33-7

>  <ALogP> (681)
1.272

>  <HBA_Count> (681)
6

>  <HBD_Count> (681)
1

>  <Num_RotatableBonds> (681)
3

>  <Name> (681)
VS-5584 (SB2343).cdx

$$$$
GF 109203X(G 6850).cdx
csChFnd80/08021710302D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.1450    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    6.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    8.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   10.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   11.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994    7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    5.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    7.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    8.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   10.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 30  1  0  0  0  0
 10 29  2  0  0  0  0
M  END
>  <Mol_ID> (682)
1919

>  <Formula> (682)
C25H24N4O2

>  <MolWeight> (682)
412.48366

>  <Item Name> (682)
GF109203X

>  <Catalog Number> (682)
S7208

>  <Synonyms> (682)
GO 6850

>  <Target> (682)
PKC

>  <Form> (682)
Free Base

>  <URL> (682)
http://www.selleckchem.com/products/gf109203x.html

>  <CAS Number> (682)
133052-90-1

>  <ALogP> (682)
3.557

>  <HBA_Count> (682)
2

>  <HBD_Count> (682)
2

>  <Num_RotatableBonds> (682)
6

>  <Name> (682)
GF 109203X(G 6850).cdx

$$$$
Ro5203280.cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6438    3.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6161    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    6.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6438    6.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3323    8.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8816    7.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6061    6.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9684    4.8316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3323    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0449    1.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1704    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
M  END
>  <Mol_ID> (683)
1920

>  <Formula> (683)
C27H35F2N7O3

>  <MolWeight> (683)
543.6087064

>  <Item Name> (683)
Ro3280

>  <Catalog Number> (683)
S7248

>  <Synonyms> (683)
Ro5203280

>  <Target> (683)
PLK

>  <Form> (683)
Free Base

>  <URL> (683)
http://www.selleckchem.com/products/ro3280.html

>  <CAS Number> (683)
1062243-51-9

>  <ALogP> (683)
3.245

>  <HBA_Count> (683)
5

>  <HBD_Count> (683)
2

>  <Num_RotatableBonds> (683)
6

>  <Name> (683)
Ro5203280.cdx

$$$$
PJ34.cdx
csChFnd80/08021710302D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    4.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (684)
1921

>  <Formula> (684)
C17H18ClN3O2

>  <MolWeight> (684)
331.79672

>  <Item Name> (684)
PJ34 HCl

>  <Catalog Number> (684)
S7300

>  <Synonyms> (684)
N/A

>  <Target> (684)
PARP

>  <Form> (684)
Hydrochloride

>  <URL> (684)
http://www.selleckchem.com/products/pj34-hcl.html

>  <CAS Number> (684)
344458-15-7

>  <ALogP> (684)
1.811

>  <HBA_Count> (684)
2

>  <HBD_Count> (684)
2

>  <Num_RotatableBonds> (684)
3

>  <Name> (684)
PJ34.cdx

$$$$
JNK Inhibitor IX.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (685)
1923

>  <Formula> (685)
C20H16N2OS

>  <MolWeight> (685)
332.41884

>  <Item Name> (685)
JNK inhibitor IX

>  <Catalog Number> (685)
S7508

>  <Synonyms> (685)
TCS JNK 5a

>  <Target> (685)
JNK

>  <Form> (685)
Free Base

>  <URL> (685)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (685)
312917-14-9

>  <ALogP> (685)
4.571

>  <HBA_Count> (685)
1

>  <HBD_Count> (685)
1

>  <Num_RotatableBonds> (685)
2

>  <Name> (685)
JNK Inhibitor IX.cdx

$$$$
Nutlin-3a.cdx
csChFnd80/08021710302D

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9435    6.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    4.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    5.6874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2750    6.8200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7061    8.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081    9.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5713   10.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   10.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693    9.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2930    5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025   12.1367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6882    5.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    7.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    6.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    8.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    7.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    5.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    4.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  6  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 10 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 21  1  0  0  0  0
 36 40  2  0  0  0  0
M  END
>  <Mol_ID> (686)
1924

>  <Formula> (686)
C30H30Cl2N4O4

>  <MolWeight> (686)
581.4896

>  <Item Name> (686)
Nutlin-3a

>  <Catalog Number> (686)
S8059

>  <Synonyms> (686)
(-)-Nutlin-3

>  <Target> (686)
Mdm2

>  <Form> (686)
Free Base

>  <URL> (686)
http://www.selleckchem.com/products/nutlin-3a.html

>  <CAS Number> (686)
675576-98-4

>  <ALogP> (686)
5.434

>  <HBA_Count> (686)
5

>  <HBD_Count> (686)
1

>  <Num_RotatableBonds> (686)
6

>  <Name> (686)
Nutlin-3a.cdx

$$$$
Nutlin-3b.cdx
csChFnd80/08021710302D

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9435    6.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    4.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    5.6874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2750    6.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7061    8.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081    9.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5713   10.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   10.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693    9.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2930    5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025   12.1367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6882    5.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    7.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    6.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    8.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    7.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    5.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    4.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 10 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 21  1  0  0  0  0
 36 40  2  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  1  0  0  0
M  END
>  <Mol_ID> (687)
1925

>  <Formula> (687)
C30H30Cl2N4O4

>  <MolWeight> (687)
581.4896

>  <Item Name> (687)
Nutlin-3b

>  <Catalog Number> (687)
S8065

>  <Synonyms> (687)
(+)-Nutlin-3

>  <Target> (687)
Mdm2

>  <Form> (687)
Free Base

>  <URL> (687)
http://www.selleckchem.com/products/nutlin-3b.html

>  <CAS Number> (687)
675576-97-3

>  <ALogP> (687)
5.434

>  <HBA_Count> (687)
5

>  <HBD_Count> (687)
1

>  <Num_RotatableBonds> (687)
6

>  <Name> (687)
Nutlin-3b.cdx

$$$$
CID755673.cdx
csChFnd80/08021710302D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.1331    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    3.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (688)
1930

>  <Formula> (688)
C12H11NO3

>  <MolWeight> (688)
217.22064

>  <Item Name> (688)
CID755673

>  <Catalog Number> (688)
S7188

>  <Synonyms> (688)
N/A

>  <Target> (688)
Others

>  <Form> (688)
Free Base

>  <URL> (688)
http://www.selleckchem.com/products/cid755673.html

>  <CAS Number> (688)
521937-07-5

>  <ALogP> (688)
1.922

>  <HBA_Count> (688)
2

>  <HBD_Count> (688)
2

>  <Num_RotatableBonds> (688)
0

>  <Name> (688)
CID755673.cdx

$$$$
PF-06463922.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0363    2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327    3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    6.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    7.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    7.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    6.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    4.9157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0489    3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    8.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    8.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    6.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    4.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 10 19  1  6  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  2  0  0  0  0
  1 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  2  1  0  0  0  0
  2 26  2  0  0  0  0
 26  1  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  3  0  0  0  0
M  END
>  <Mol_ID> (689)
1937

>  <Formula> (689)
C21H19FN6O2

>  <MolWeight> (689)
406.4129632

>  <Item Name> (689)
PF-06463922

>  <Catalog Number> (689)
S7536

>  <Synonyms> (689)
N/A

>  <Target> (689)
ALK

>  <Form> (689)
Free Base

>  <URL> (689)
http://www.selleckchem.com/products/pf-06463922.html

>  <CAS Number> (689)
1454846-35-5

>  <ALogP> (689)
2.343

>  <HBA_Count> (689)
4

>  <HBD_Count> (689)
1

>  <Num_RotatableBonds> (689)
0

>  <Name> (689)
PF-06463922.cdx

$$$$
UNC0631.cdx
csChFnd80/08021710302D

 46 51  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    5.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    4.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
M  END
>  <Mol_ID> (690)
1940

>  <Formula> (690)
C37H61N7O2

>  <MolWeight> (690)
635.92594

>  <Item Name> (690)
UNC0631

>  <Catalog Number> (690)
S7610

>  <Synonyms> (690)
N/A

>  <Target> (690)
Histone Methyltransferase

>  <Form> (690)
Free Base

>  <URL> (690)
http://www.selleckchem.com/products/unc0631.html

>  <CAS Number> (690)
1320288-19-4

>  <ALogP> (690)
6.55

>  <HBA_Count> (690)
4

>  <HBD_Count> (690)
1

>  <Num_RotatableBonds> (690)
12

>  <Name> (690)
UNC0631.cdx

$$$$
RBC8.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.3682    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0367    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  3  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (691)
1943

>  <Formula> (691)
C25H20N4O3

>  <MolWeight> (691)
424.4513

>  <Item Name> (691)
RBC8

>  <Catalog Number> (691)
S7606

>  <Synonyms> (691)
N/A

>  <Target> (691)
Others

>  <Form> (691)
Free Base

>  <URL> (691)
http://www.selleckchem.com/products/rbc8.html

>  <CAS Number> (691)
361185-42-4

>  <ALogP> (691)
4.253

>  <HBA_Count> (691)
4

>  <HBD_Count> (691)
2

>  <Num_RotatableBonds> (691)
4

>  <Name> (691)
RBC8.cdx

$$$$
SP2509.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  2  0  0  0  0
 13 29  2  0  0  0  0
M  END
>  <Mol_ID> (692)
1944

>  <Formula> (692)
C19H20ClN3O5S

>  <MolWeight> (692)
437.8972

>  <Item Name> (692)
SP2509

>  <Catalog Number> (692)
S7680

>  <Synonyms> (692)
N/A

>  <Target> (692)
Histone Demethylase

>  <Form> (692)
Free Base

>  <URL> (692)
http://www.selleckchem.com/products/sp2509.html

>  <CAS Number> (692)
1423715-09-6

>  <ALogP> (692)
1.891

>  <HBA_Count> (692)
5

>  <HBD_Count> (692)
2

>  <Num_RotatableBonds> (692)
5

>  <Name> (692)
SP2509.cdx

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  1  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (693)
1945

>  <Formula> (693)
C25H23ClN2O3

>  <MolWeight> (693)
434.91472

>  <Item Name> (693)
GSK1324726A (I-BET726)

>  <Catalog Number> (693)
S7620

>  <Synonyms> (693)
N/A

>  <Target> (693)
Epigenetic Reader Domain

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

>  <CAS Number> (693)
1300031-52-0

>  <ALogP> (693)
4.648

>  <HBA_Count> (693)
2

>  <HBD_Count> (693)
1

>  <Num_RotatableBonds> (693)
4

>  <Name> (693)
GSK1324726A (I-BET726).cdx

$$$$
EI1.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515    1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867   10.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  3  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
>  <Mol_ID> (694)
1947

>  <Formula> (694)
C23H26N4O2

>  <MolWeight> (694)
390.47814

>  <Item Name> (694)
EI1

>  <Catalog Number> (694)
S7611

>  <Synonyms> (694)
N/A

>  <Target> (694)
Histone Methyltransferase

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/ei1.html

>  <CAS Number> (694)
1418308-27-6

>  <ALogP> (694)
3.54

>  <HBA_Count> (694)
2

>  <HBD_Count> (694)
2

>  <Num_RotatableBonds> (694)
6

>  <Name> (694)
EI1.cdx

$$$$
ML141.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    6.0853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6186    7.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9501    7.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    9.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    9.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    8.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908   11.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   12.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    7.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    9.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 14  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  2  0  0  0  0
M  END
>  <Mol_ID> (695)
1948

>  <Formula> (695)
C22H21N3O3S

>  <MolWeight> (695)
407.48544

>  <Item Name> (695)
ML141

>  <Catalog Number> (695)
S7686

>  <Synonyms> (695)
CID-2950007

>  <Target> (695)
Rho

>  <Form> (695)
Free Base

>  <URL> (695)
http://www.selleckchem.com/products/ml141.html

>  <CAS Number> (695)
71203-35-5

>  <ALogP> (695)
3.87

>  <HBA_Count> (695)
4

>  <HBD_Count> (695)
1

>  <Num_RotatableBonds> (695)
5

>  <Name> (695)
ML141.cdx

$$$$
BRD4770.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    6.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    6.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7365    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997    8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 17  1  0  0  0  0
M  END
>  <Mol_ID> (696)
1949

>  <Formula> (696)
C25H23N3O3

>  <MolWeight> (696)
413.46842

>  <Item Name> (696)
BRD4770

>  <Catalog Number> (696)
S7591

>  <Synonyms> (696)
N/A

>  <Target> (696)
Histone Methyltransferase

>  <Form> (696)
Free Base

>  <URL> (696)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (696)
1374601-40-7

>  <ALogP> (696)
5.094

>  <HBA_Count> (696)
4

>  <HBD_Count> (696)
1

>  <Num_RotatableBonds> (696)
8

>  <Name> (696)
BRD4770.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/08021710302D

 22 20  0  0  0  0  0  0  0  0999 V2000
   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5043    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2919    2.8328    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.1417    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    4.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5665    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7790    4.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5665    7.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    3.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1444    3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4890    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2651    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1176    5.8315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4811    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5275    1.6599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (697)
1950

>  <Formula> (697)
C13H20Cl4N2O3

>  <MolWeight> (697)
394.1215

>  <Item Name> (697)
PX-478 2HCl

>  <Catalog Number> (697)
S7612

>  <Synonyms> (697)
N/A

>  <Target> (697)
HIF

>  <Form> (697)
Dihydrochlorid

>  <URL> (697)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (697)
685898-44-6

>  <ALogP> (697)
-0.251

>  <HBA_Count> (697)
1

>  <HBD_Count> (697)
1

>  <Num_RotatableBonds> (697)
8

>  <Name> (697)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3356    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    9.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  2  0  0  0  0
 12 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (698)
1951

>  <Formula> (698)
C22H22O8

>  <MolWeight> (698)
414.40528

>  <Item Name> (698)
Picropodophyllin (PPP)

>  <Catalog Number> (698)
S7668

>  <Synonyms> (698)
AXL1717

>  <Target> (698)
IGF-1R

>  <Form> (698)
Free Base

>  <URL> (698)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (698)
477-47-4

>  <ALogP> (698)
2.111

>  <HBA_Count> (698)
7

>  <HBD_Count> (698)
1

>  <Num_RotatableBonds> (698)
4

>  <Name> (698)
S7668-Picropodophyllin (PPP).cdx

$$$$
YK-4-279.cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1889    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    8.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
M  END
>  <Mol_ID> (699)
1952

>  <Formula> (699)
C17H13Cl2NO4

>  <MolWeight> (699)
366.19542

>  <Item Name> (699)
YK-4-279

>  <Catalog Number> (699)
S7679

>  <Synonyms> (699)
N/A

>  <Target> (699)
DNA/RNA Synthesis

>  <Form> (699)
Free Base

>  <URL> (699)
http://www.selleckchem.com/products/yk-4-279.html

>  <CAS Number> (699)
1037184-44-3

>  <ALogP> (699)
2.946

>  <HBA_Count> (699)
3

>  <HBD_Count> (699)
1

>  <Num_RotatableBonds> (699)
4

>  <Name> (699)
YK-4-279.cdx

$$$$
Reversine.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (700)
1953

>  <Formula> (700)
C21H27N7O

>  <MolWeight> (700)
393.48538

>  <Item Name> (700)
Reversine

>  <Catalog Number> (700)
S7588

>  <Synonyms> (700)
N/A

>  <Target> (700)
Adenosine Receptor

>  <Form> (700)
Free Base

>  <URL> (700)
http://www.selleckchem.com/products/reversine.html

>  <CAS Number> (700)
656820-32-5

>  <ALogP> (700)
3.893

>  <HBA_Count> (700)
4

>  <HBD_Count> (700)
3

>  <Num_RotatableBonds> (700)
5

>  <Name> (700)
Reversine.cdx

$$$$
SU 9516.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450    5.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  8 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (701)
1956

>  <Formula> (701)
C13H11N3O2

>  <MolWeight> (701)
241.24534

>  <Item Name> (701)
SU9516

>  <Catalog Number> (701)
S7636

>  <Synonyms> (701)
N/A

>  <Target> (701)
CDK

>  <Form> (701)
Free Base

>  <URL> (701)
http://www.selleckchem.com/products/su9516.html

>  <CAS Number> (701)
377090-84-1

>  <ALogP> (701)
0.893

>  <HBA_Count> (701)
3

>  <HBD_Count> (701)
2

>  <Num_RotatableBonds> (701)
2

>  <Name> (701)
SU 9516.cdx

$$$$
AT13148.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.8579    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    4.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    7.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6931    7.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    8.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    6.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    7.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    9.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    9.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    9.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    7.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    7.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (702)
1958

>  <Formula> (702)
C17H16ClN3O

>  <MolWeight> (702)
313.78144

>  <Item Name> (702)
AT13148

>  <Catalog Number> (702)
S7563

>  <Synonyms> (702)
N/A

>  <Target> (702)
Akt

>  <Form> (702)
Free Base

>  <URL> (702)
http://www.selleckchem.com/products/at13148.html

>  <CAS Number> (702)
1056901-62-2

>  <ALogP> (702)
2.491

>  <HBA_Count> (702)
1

>  <HBD_Count> (702)
2

>  <Num_RotatableBonds> (702)
4

>  <Name> (702)
AT13148.cdx

$$$$
LMK-235.cdx
csChFnd80/08021710302D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (703)
1959

>  <Formula> (703)
C15H22N2O4

>  <MolWeight> (703)
294.34618

>  <Item Name> (703)
LMK-235

>  <Catalog Number> (703)
S7569

>  <Synonyms> (703)
N/A

>  <Target> (703)
HDAC

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/lmk-235.html

>  <CAS Number> (703)
1418033-25-6

>  <ALogP> (703)
2.204

>  <HBA_Count> (703)
3

>  <HBD_Count> (703)
2

>  <Num_RotatableBonds> (703)
8

>  <Name> (703)
LMK-235.cdx

$$$$
BMH-21.cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (704)
1961

>  <Formula> (704)
C21H20N4O2

>  <MolWeight> (704)
360.4091

>  <Item Name> (704)
BMH-21

>  <Catalog Number> (704)
S7718

>  <Synonyms> (704)
N/A

>  <Target> (704)
DNA/RNA Synthesis

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/bmh-21.html

>  <CAS Number> (704)
896705-16-1

>  <ALogP> (704)
1.552

>  <HBA_Count> (704)
3

>  <HBD_Count> (704)
1

>  <Num_RotatableBonds> (704)
4

>  <Name> (704)
BMH-21.cdx

$$$$
PND-1186 (VS-471).cdx
csChFnd80/08021710302D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    8.4870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    7.9746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    6.5746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (705)
1962

>  <Formula> (705)
C25H26F3N5O3

>  <MolWeight> (705)
501.5008496

>  <Item Name> (705)
PND-1186 (VS-4718)

>  <Catalog Number> (705)
S7653

>  <Synonyms> (705)
SR-2156

>  <Target> (705)
FAK

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

>  <CAS Number> (705)
1061353-68-1

>  <ALogP> (705)
4.302

>  <HBA_Count> (705)
4

>  <HBD_Count> (705)
3

>  <Num_RotatableBonds> (705)
8

>  <Name> (705)
PND-1186 (VS-471).cdx

$$$$
Defactinib.cdx
csChFnd80/08021710302D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (706)
1963

>  <Formula> (706)
C20H21F3N8O3S

>  <MolWeight> (706)
510.4927496

>  <Item Name> (706)
Defactinib (VS-6063, PF-04554878)

>  <Catalog Number> (706)
S7654

>  <Synonyms> (706)
VS-6063, PF-04554878

>  <Target> (706)
FAK

>  <Form> (706)
Free Base

>  <URL> (706)
http://www.selleckchem.com/products/defactinib.html

>  <CAS Number> (706)
1073154-85-4

>  <ALogP> (706)
1.774

>  <HBA_Count> (706)
7

>  <HBD_Count> (706)
3

>  <Num_RotatableBonds> (706)
9

>  <Name> (706)
Defactinib.cdx

$$$$
MS436.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.5932    3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    4.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    3.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4880    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5810    3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9810    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6831    4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853    6.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    6.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0783    4.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8898    7.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    3.6257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    3.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    5.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (707)
1965

>  <Formula> (707)
C18H17N5O3S

>  <MolWeight> (707)
383.42428

>  <Item Name> (707)
MS436

>  <Catalog Number> (707)
S7305

>  <Synonyms> (707)
N/A

>  <Target> (707)
Epigenetic Reader Domain

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/ms436.html

>  <CAS Number> (707)
1395084-25-9

>  <ALogP> (707)
3.573

>  <HBA_Count> (707)
5

>  <HBD_Count> (707)
3

>  <Num_RotatableBonds> (707)
5

>  <Name> (707)
MS436.cdx

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (708)
1968

>  <Formula> (708)
C23H21Cl2FN4O3

>  <MolWeight> (708)
491.3422432

>  <Item Name> (708)
Poziotinib (HM781-36B)

>  <Catalog Number> (708)
S7358

>  <Synonyms> (708)
NOV120101

>  <Target> (708)
EGFR

>  <Form> (708)
Free Base

>  <URL> (708)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

>  <CAS Number> (708)
1092364-38-9

>  <ALogP> (708)
5.046

>  <HBA_Count> (708)
5

>  <HBD_Count> (708)
1

>  <Num_RotatableBonds> (708)
6

>  <Name> (708)
Poziotinib (HM781-36B, NOV120101).cdx

$$$$
ML234.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (709)
1969

>  <Formula> (709)
C21H23N3O2

>  <MolWeight> (709)
349.42622

>  <Item Name> (709)
ML324

>  <Catalog Number> (709)
S7296

>  <Synonyms> (709)
N/A

>  <Target> (709)
Histone Demethylase

>  <Form> (709)
Free Base

>  <URL> (709)
http://www.selleckchem.com/products/ml324.html

>  <CAS Number> (709)
1222800-79-4

>  <ALogP> (709)
2.701

>  <HBA_Count> (709)
2

>  <HBD_Count> (709)
2

>  <Num_RotatableBonds> (709)
6

>  <Name> (709)
ML234.cdx

$$$$
4SC-202.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7437    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    3.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452    5.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    6.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    5.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1073    7.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4982    7.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1023    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4981    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898    7.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6858    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2900    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880   10.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    3.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  2  0  0  0  0
 12 31  2  0  0  0  0
  9 32  1  0  0  0  0
M  END
>  <Mol_ID> (710)
1972

>  <Formula> (710)
C23H21N5O3S

>  <MolWeight> (710)
447.50954

>  <Item Name> (710)
4SC-202

>  <Catalog Number> (710)
S7555

>  <Synonyms> (710)
N/A

>  <Target> (710)
HDAC

>  <Form> (710)
Free Base

>  <URL> (710)
http://www.selleckchem.com/products/4sc-202.html

>  <CAS Number> (710)
910462-43-0

>  <ALogP> (710)
2.955

>  <HBA_Count> (710)
4

>  <HBD_Count> (710)
2

>  <Num_RotatableBonds> (710)
6

>  <Name> (710)
4SC-202.cdx

$$$$
GSK2830371.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.4208    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684    3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    3.7175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628    3.3843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4900    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    5.3730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0814    5.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7787    3.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9040    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5014    4.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7632    5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9773    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0052    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4189    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0287    6.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5008    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3087    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 11 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1974

>  <Formula> (711)
C23H29ClN4O2S

>  <MolWeight> (711)
461.01996

>  <Item Name> (711)
GSK2830371

>  <Catalog Number> (711)
S7573

>  <Synonyms> (711)
N/A

>  <Target> (711)
Angiogenesis

>  <Form> (711)
Free Base

>  <URL> (711)
http://www.selleckchem.com/products/gsk2830371.html

>  <CAS Number> (711)
1404456-53-6

>  <ALogP> (711)
4.064

>  <HBA_Count> (711)
3

>  <HBD_Count> (711)
3

>  <Num_RotatableBonds> (711)
9

>  <Name> (711)
GSK2830371.cdx

$$$$
OF-1.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.4927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    0.6976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    2.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    4.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  2  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (712)
1975

>  <Formula> (712)
C17H18BrN3O4S

>  <MolWeight> (712)
440.31152

>  <Item Name> (712)
OF-1

>  <Catalog Number> (712)
S7681

>  <Synonyms> (712)
N/A

>  <Target> (712)
Epigenetic Reader Domain

>  <Form> (712)
Free Base

>  <URL> (712)
http://www.selleckchem.com/products/of-1.html

>  <CAS Number> (712)
919973-83-4

>  <ALogP> (712)
2.81

>  <HBA_Count> (712)
4

>  <HBD_Count> (712)
1

>  <Num_RotatableBonds> (712)
4

>  <Name> (712)
OF-1.cdx

$$$$
FTI 277 HCl.cdx
csChFnd80/08021710302D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (713)
1978

>  <Formula> (713)
C22H30ClN3O3S2

>  <MolWeight> (713)
484.0749

>  <Item Name> (713)
FTI 277 HCl

>  <Catalog Number> (713)
S7465

>  <Synonyms> (713)
N/A

>  <Target> (713)
Transferase

>  <Form> (713)
hydrochloride salt

>  <URL> (713)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (713)
180977-34-8

>  <ALogP> (713)
2.897

>  <HBA_Count> (713)
3

>  <HBD_Count> (713)
3

>  <Num_RotatableBonds> (713)
12

>  <Name> (713)
FTI 277 HCl.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/08021710302D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (714)
1980

>  <Formula> (714)
C24H28Cl2N2O4

>  <MolWeight> (714)
479.39612

>  <Item Name> (714)
SBE 13 HCl

>  <Catalog Number> (714)
S7720

>  <Synonyms> (714)
N/A

>  <Target> (714)
PLK

>  <Form> (714)
Hydrochloride

>  <URL> (714)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (714)
1052532-15-6

>  <ALogP> (714)
4.895

>  <HBA_Count> (714)
5

>  <HBD_Count> (714)
1

>  <Num_RotatableBonds> (714)
11

>  <Name> (714)
SBE 13 hydrochloride.cdx

$$$$
SD208.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (715)
1982

>  <Formula> (715)
C17H10ClFN6

>  <MolWeight> (715)
352.7529032

>  <Item Name> (715)
SD-208

>  <Catalog Number> (715)
S7624

>  <Synonyms> (715)
N/A

>  <Target> (715)
TGF-beta/Smad

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/sd-208.html

>  <CAS Number> (715)
627536-09-8

>  <ALogP> (715)
3.139

>  <HBA_Count> (715)
5

>  <HBD_Count> (715)
1

>  <Num_RotatableBonds> (715)
3

>  <Name> (715)
SD208.cdx

$$$$
LFM-A13.cdx
csChFnd80/08021710302D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (716)
1983

>  <Formula> (716)
C11H8Br2N2O2

>  <MolWeight> (716)
360.00142

>  <Item Name> (716)
LFM-A13

>  <Catalog Number> (716)
S7734

>  <Synonyms> (716)
N/A

>  <Target> (716)
BTK

>  <Form> (716)
Free Base

>  <URL> (716)
http://www.selleckchem.com/products/lfm-a13.html

>  <CAS Number> (716)
244240-24-2

>  <ALogP> (716)
2.645

>  <HBA_Count> (716)
1

>  <HBD_Count> (716)
2

>  <Num_RotatableBonds> (716)
2

>  <Name> (716)
LFM-A13.cdx

$$$$
CCG-1423.cdx
csChFnd80/08021710302D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    4.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    3.2404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    6.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    6.2636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    6.2636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    7.6636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    2.7989    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9163    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3415    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (717)
1986

>  <Formula> (717)
C18H13ClF6N2O3

>  <MolWeight> (717)
454.7508392

>  <Item Name> (717)
CCG-1423

>  <Catalog Number> (717)
S7719

>  <Synonyms> (717)
N/A

>  <Target> (717)
Rho

>  <Form> (717)
Free Base

>  <URL> (717)
http://www.selleckchem.com/products/ccg-1423.html

>  <CAS Number> (717)
285986-88-1

>  <ALogP> (717)
4.553

>  <HBA_Count> (717)
3

>  <HBD_Count> (717)
2

>  <Num_RotatableBonds> (717)
7

>  <Name> (717)
CCG-1423.cdx

$$$$
LY2584702 tosylate.cdx
csChFnd80/08021710302D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.6247    5.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    6.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    3.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472    5.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    6.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    6.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064    4.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    6.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5328    7.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    7.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9144    7.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9736    6.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2960    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    7.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000    8.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000   10.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776   10.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3779    9.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    9.6584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    9.1062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   10.0639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (718)
1988

>  <Formula> (718)
C28H27F4N7O3S

>  <MolWeight> (718)
617.6176928

>  <Item Name> (718)
LY2584702 tosylate

>  <Catalog Number> (718)
S7704

>  <Synonyms> (718)
N/A

>  <Target> (718)
S6 Kinase

>  <Form> (718)
Tosylate

>  <URL> (718)
http://www.selleckchem.com/products/ly2584702-tosylate.html

>  <CAS Number> (718)
1082949-68-5

>  <ALogP> (718)
5.829

>  <HBA_Count> (718)
4

>  <HBD_Count> (718)
1

>  <Num_RotatableBonds> (718)
5

>  <Name> (718)
LY2584702 tosylate.cdx

$$$$
Dovitinib Lactate.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4650    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    9.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   10.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    8.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    7.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    8.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    9.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   10.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   10.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    6.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    6.0475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    7.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    6.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    7.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    8.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213    4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848    6.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    7.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8842    6.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6195    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6829    6.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    7.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5482    7.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0823    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7840    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1990

>  <Formula> (719)
C24H27FN6O4

>  <MolWeight> (719)
482.5073832

>  <Item Name> (719)
Dovitinib (TKI258) Lactate

>  <Catalog Number> (719)
S7765

>  <Synonyms> (719)
N/A

>  <Target> (719)
FLT3

>  <Form> (719)
Lactate

>  <URL> (719)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

>  <CAS Number> (719)
915769-50-5

>  <ALogP> (719)
-1.646

>  <HBA_Count> (719)
3

>  <HBD_Count> (719)
4

>  <Num_RotatableBonds> (719)
3

>  <Name> (719)
Dovitinib Lactate.cdx

$$$$
BLZ945.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5663    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0663    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
>  <Mol_ID> (720)
1991

>  <Formula> (720)
C20H22N4O3S

>  <MolWeight> (720)
398.47868

>  <Item Name> (720)
BLZ945

>  <Catalog Number> (720)
S7725

>  <Synonyms> (720)
N/A

>  <Target> (720)
CSF-1R

>  <Form> (720)
Free Base

>  <URL> (720)
http://www.selleckchem.com/products/blz945.html

>  <CAS Number> (720)
953769-46-5

>  <ALogP> (720)
3.201

>  <HBA_Count> (720)
4

>  <HBD_Count> (720)
3

>  <Num_RotatableBonds> (720)
5

>  <Name> (720)
BLZ945.cdx

$$$$
LY2090314.cdx
csChFnd80/08021710302D

 38 44  0  0  0  0  0  0  0  0999 V2000
    4.4967    3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    2.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    4.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    5.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    4.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187    4.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490    6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    7.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0368    9.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389    8.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    7.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871    9.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    9.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4645    6.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877    4.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    4.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8802    6.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7422    4.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6280    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2193    7.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716    2.2143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 25 27  2  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
  9 38  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1993

>  <Formula> (721)
C28H25FN6O3

>  <MolWeight> (721)
512.5349032

>  <Item Name> (721)
LY2090314

>  <Catalog Number> (721)
S7063

>  <Synonyms> (721)
603288-22-8

>  <Target> (721)
GSK-3

>  <Form> (721)
Free Base

>  <URL> (721)
http://www.selleckchem.com/products/ly2090314.html

>  <CAS Number> (721)
603288-22-8

>  <ALogP> (721)
2.707

>  <HBA_Count> (721)
4

>  <HBD_Count> (721)
1

>  <Num_RotatableBonds> (721)
2

>  <Name> (721)
LY2090314.cdx

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/08021710302D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.7305    2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469    2.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    4.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1580    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5502    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2946    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9024    3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5915    0.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8035    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5110    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    4.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    3.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (722)
1994

>  <Formula> (722)
C20H16N6O

>  <MolWeight> (722)
356.38064

>  <Item Name> (722)
CH5183284 (Debio-1347)

>  <Catalog Number> (722)
S7665

>  <Synonyms> (722)
FF284

>  <Target> (722)
FGFR

>  <Form> (722)
Free Base

>  <URL> (722)
http://www.selleckchem.com/products/ch5183284-debio-1347.html

>  <CAS Number> (722)
1265229-25-1

>  <ALogP> (722)
3.199

>  <HBA_Count> (722)
3

>  <HBD_Count> (722)
3

>  <Num_RotatableBonds> (722)
3

>  <Name> (722)
CH5183284 (Debio 1347).cdx

$$$$
UNC0379.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
>  <Mol_ID> (723)
1995

>  <Formula> (723)
C23H35N5O2

>  <MolWeight> (723)
413.5563

>  <Item Name> (723)
UNC0379

>  <Catalog Number> (723)
S7570

>  <Synonyms> (723)
N/A

>  <Target> (723)
Histone Methyltransferase

>  <Form> (723)
Free Base

>  <URL> (723)
http://www.selleckchem.com/products/unc0379.html

>  <CAS Number> (723)
1620401-82-2

>  <ALogP> (723)
4.545

>  <HBA_Count> (723)
4

>  <HBD_Count> (723)
1

>  <Num_RotatableBonds> (723)
10

>  <Name> (723)
UNC0379.cdx

$$$$
BQU57.cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.8595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1544    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    9.4546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    9.4546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.8546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    4.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (724)
1998

>  <Formula> (724)
C16H13F3N4O

>  <MolWeight> (724)
334.2958296

>  <Item Name> (724)
BQU57

>  <Catalog Number> (724)
S7607

>  <Synonyms> (724)
N/A

>  <Target> (724)
Rho

>  <Form> (724)
Free Base

>  <URL> (724)
http://www.selleckchem.com/products/bqu57.html

>  <CAS Number> (724)
1637739-82-2

>  <ALogP> (724)
2.861

>  <HBA_Count> (724)
2

>  <HBD_Count> (724)
1

>  <Num_RotatableBonds> (724)
2

>  <Name> (724)
BQU57.cdx

$$$$
LM-3572.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.5333    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    3.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    3.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    0.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838    2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0025    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6134    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0590    3.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080    4.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5344    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9800    3.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2004    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9552    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3961    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1572    5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  2  0  0  0  0
 25 12  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (725)
2005

>  <Formula> (725)
C22H27FN4O2

>  <MolWeight> (725)
398.4737832

>  <Item Name> (725)
Sunitinib

>  <Catalog Number> (725)
S7781

>  <Synonyms> (725)
SU11248

>  <Target> (725)
PDGFR

>  <Form> (725)
Free Base

>  <URL> (725)
http://www.selleckchem.com/products/sunitinib.html

>  <CAS Number> (725)
557795-19-4

>  <ALogP> (725)
2.997

>  <HBA_Count> (725)
2

>  <HBD_Count> (725)
3

>  <Num_RotatableBonds> (725)
7

>  <Name> (725)
LM-3572.cdx

$$$$
Elacridar.cdx
csChFnd80/08021710302D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4704    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9655    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2607    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9583    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8631    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  3 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (726)
2006

>  <Formula> (726)
C34H33N3O5

>  <MolWeight> (726)
563.64292

>  <Item Name> (726)
Elacridar (GF120918)

>  <Catalog Number> (726)
S7772

>  <Synonyms> (726)
N/A

>  <Target> (726)
P-gp

>  <Form> (726)
Free Base

>  <URL> (726)
http://www.selleckchem.com/products/elacridar-gf120918.html

>  <CAS Number> (726)
143664-11-3

>  <ALogP> (726)
5.742

>  <HBA_Count> (726)
5

>  <HBD_Count> (726)
2

>  <Num_RotatableBonds> (726)
8

>  <Name> (726)
Elacridar.cdx

$$$$
Erlotinib free Base.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (727)
2007

>  <Formula> (727)
C22H23N3O4

>  <MolWeight> (727)
393.43572

>  <Item Name> (727)
Erlotinib

>  <Catalog Number> (727)
S7786

>  <Synonyms> (727)
CP358774, NSC 718781

>  <Target> (727)
EGFR

>  <Form> (727)
Free Base

>  <URL> (727)
http://www.selleckchem.com/products/erlotinib.html

>  <CAS Number> (727)
183321-74-6

>  <ALogP> (727)
4.309

>  <HBA_Count> (727)
6

>  <HBD_Count> (727)
1

>  <Num_RotatableBonds> (727)
10

>  <Name> (727)
Erlotinib free Base.cdx

$$$$
CL-387785.cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0593    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5463    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  3  0  0  0  0
 15 16  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 18  2  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
M  END
>  <Mol_ID> (728)
2008

>  <Formula> (728)
C18H13BrN4O

>  <MolWeight> (728)
381.22602

>  <Item Name> (728)
CL-387785 (EKI-785)

>  <Catalog Number> (728)
S7557

>  <Synonyms> (728)
N/A

>  <Target> (728)
EGFR

>  <Form> (728)
Free Base

>  <URL> (728)
http://www.selleckchem.com/products/cl-387785-eki-785.html

>  <CAS Number> (728)
194423-06-8

>  <ALogP> (728)
4.568

>  <HBA_Count> (728)
3

>  <HBD_Count> (728)
2

>  <Num_RotatableBonds> (728)
4

>  <Name> (728)
CL-387785.cdx

$$$$
PF-2341066.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    3.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    2.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0982    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.0014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    6.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    5.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    7.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    8.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    8.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  1  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (729)
2009

>  <Formula> (729)
C21H22Cl2FN5O

>  <MolWeight> (729)
450.3366832

>  <Item Name> (729)
Crizotinib (PF-02341066)

>  <Catalog Number> (729)
S1068

>  <Synonyms> (729)
N/A

>  <Target> (729)
c-Met, ALK

>  <Form> (729)
Free Base

>  <URL> (729)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (729)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (729)
3.693

>  <HBA_Count> (729)
3

>  <HBD_Count> (729)
2

>  <Num_RotatableBonds> (729)
5

>  <Name> (729)
PF-2341066.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.9938    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    4.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.2612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (730)
2010

>  <Formula> (730)
C24H30ClN7O2

>  <MolWeight> (730)
483.9937

>  <Item Name> (730)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (730)
S1116

>  <Synonyms> (730)
N/A

>  <Target> (730)
CDK

>  <Form> (730)
Hydrochloride

>  <URL> (730)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (730)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (730)
3.183

>  <HBA_Count> (730)
5

>  <HBD_Count> (730)
2

>  <Num_RotatableBonds> (730)
5

>  <Name> (730)
PD-0332991 hydrochloride.cdx

$$$$
SAR405838 (MI-773).cdx
csChFnd80/08021710302D

 38 42  0  0  0  0  0  0  0  0999 V2000
    5.4821    3.5333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5269    2.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8718    1.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6573    2.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    4.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1868    5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166    6.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    5.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8513    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4513    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590    5.6066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4667    4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    5.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9541    5.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    6.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    6.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1958    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5704    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5569    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    0.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    6.7214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    8.1190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11  8  1  1  0  0  0
 14 15  1  6  0  0  0
  2 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  1 27  1  1  0  0  0
  3 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 19 35  2  0  0  0  0
 22 36  1  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
>  <Mol_ID> (731)
2012

>  <Formula> (731)
C29H34Cl2FN3O3

>  <MolWeight> (731)
562.5029632

>  <Item Name> (731)
MI-773 (SAR405838)

>  <Catalog Number> (731)
S7649

>  <Synonyms> (731)
N/A

>  <Target> (731)
Mdm2

>  <Form> (731)
Free Base

>  <URL> (731)
http://www.selleckchem.com/products/mi-773-sar405838.html

>  <CAS Number> (731)
1303607-60-4

>  <ALogP> (731)
4.856

>  <HBA_Count> (731)
2

>  <HBD_Count> (731)
4

>  <Num_RotatableBonds> (731)
5

>  <Name> (731)
SAR405838 (MI-773).cdx

$$$$
STF-083010.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.7565    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533    4.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522    6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    3.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  1 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  2  0  0  0  0
M  END
>  <Mol_ID> (732)
2014

>  <Formula> (732)
C15H11NO3S2

>  <MolWeight> (732)
317.38274

>  <Item Name> (732)
STF-083010

>  <Catalog Number> (732)
S7771

>  <Synonyms> (732)
N/A

>  <Target> (732)
Others

>  <Form> (732)
Free Base

>  <URL> (732)
http://www.selleckchem.com/products/stf-083010.html

>  <CAS Number> (732)
307543-71-1

>  <ALogP> (732)
3.454

>  <HBA_Count> (732)
3

>  <HBD_Count> (732)
1

>  <Num_RotatableBonds> (732)
3

>  <Name> (732)
STF-083010.cdx

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/08021710302D

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.4891   11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   10.1618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   10.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   11.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   12.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0774   11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    9.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   11.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   13.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   13.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   12.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   11.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   10.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    7.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782    9.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    6.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    5.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7798    4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    4.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    6.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    6.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    5.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    4.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    5.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    1.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (733)
2017

>  <Formula> (733)
C26H24N6O2S2

>  <MolWeight> (733)
516.63776

>  <Item Name> (733)
SRT2104 (GSK2245840)

>  <Catalog Number> (733)
S7792

>  <Synonyms> (733)
N/A

>  <Target> (733)
Sirtuin

>  <Form> (733)
Free Base

>  <URL> (733)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

>  <CAS Number> (733)
1093403-33-8

>  <ALogP> (733)
2.813

>  <HBA_Count> (733)
5

>  <HBD_Count> (733)
1

>  <Num_RotatableBonds> (733)
6

>  <Name> (733)
SRT2104 (GSK2245840).cdx

$$$$
Ro-3306.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    7.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176    7.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1850    9.3513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (734)
2018

>  <Formula> (734)
C18H13N3OS2

>  <MolWeight> (734)
351.44532

>  <Item Name> (734)
Ro-3306

>  <Catalog Number> (734)
S7747

>  <Synonyms> (734)
N/A

>  <Target> (734)
CDK

>  <Form> (734)
Free Base

>  <URL> (734)
http://www.selleckchem.com/products/ro-3306.html

>  <CAS Number> (734)
872573-93-8

>  <ALogP> (734)
3.712

>  <HBA_Count> (734)
3

>  <HBD_Count> (734)
1

>  <Num_RotatableBonds> (734)
4

>  <Name> (734)
Ro-3306.cdx

$$$$
BRD73954.cdx
csChFnd80/08021710302D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (735)
2019

>  <Formula> (735)
C16H16N2O3

>  <MolWeight> (735)
284.30984

>  <Item Name> (735)
BRD73954

>  <Catalog Number> (735)
S7726

>  <Synonyms> (735)
N/A

>  <Target> (735)
HDAC

>  <Form> (735)
Free Base

>  <URL> (735)
http://www.selleckchem.com/products/brd73954.html

>  <CAS Number> (735)
1440209-96-0

>  <ALogP> (735)
1.957

>  <HBA_Count> (735)
2

>  <HBD_Count> (735)
2

>  <Num_RotatableBonds> (735)
5

>  <Name> (735)
BRD73954.cdx

$$$$
Afatinib dimaleate.cdx
csChFnd80/08021710302D

 50 51  0  0  0  0  0  0  0  0999 V2000
    8.4828    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201   10.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    5.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    5.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030   12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   13.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    5.9444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.1492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    3.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    0.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 18  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 16 33  1  0  0  0  0
 15 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
>  <Mol_ID> (736)
2021

>  <Formula> (736)
C32H33ClFN5O11

>  <MolWeight> (736)
718.0827232

>  <Item Name> (736)
Afatinib (BIBW2992) Dimaleate

>  <Catalog Number> (736)
S7810

>  <Synonyms> (736)
N/A

>  <Target> (736)
EGFR

>  <Form> (736)
Dimaleate

>  <URL> (736)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

>  <CAS Number> (736)
850140-73-7

>  <ALogP> (736)
0.96

>  <HBA_Count> (736)
9

>  <HBD_Count> (736)
2

>  <Num_RotatableBonds> (736)
12

>  <Name> (736)
Afatinib dimaleate.cdx

$$$$
BV-6.cdx
csChFnd80/08021710302D

 89 95  0  0  0  0  0  0  0  0999 V2000
    0.0000   18.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   18.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   18.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6123   19.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   18.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   19.0804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3039   18.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   19.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   16.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   20.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   20.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   21.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   22.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   23.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   22.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   21.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   17.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721   18.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6184   19.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193   21.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791   20.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1787   17.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218   16.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5273   17.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2624   17.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0018   15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221   18.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1826   19.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   18.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8424   20.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029   22.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7037   21.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0439   20.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834   19.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0608   17.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4601   17.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1198   18.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3804   19.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9811   19.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421   14.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4011   16.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7902    9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0337    7.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6352    7.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8786    6.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4802    6.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7236    5.6655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3252    5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5576    4.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9934    9.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5205    5.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3655    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6506    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3182    2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7177    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7862    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6928    6.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1897    4.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8600    3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0522    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1186    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2844    5.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7103    6.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9204    5.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4128    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3466    2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5245    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1024    2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4583    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8805    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9467    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7687    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9244    3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7920    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0361    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0816   13.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218   12.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613   11.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016    9.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2411    8.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2348    5.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906    4.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5836    7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3008    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6190   12.9660    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  2  0  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  8  1  0  0  0  0
 18 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 29  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  2  0  0  0  0
 47 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 48 58  2  0  0  0  0
 49 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 49  1  0  0  0  0
 59 63  1  1  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  1  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 68  1  0  0  0  0
 69 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 69  1  0  0  0  0
 40 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 85 86  2  0  0  0  0
 85 66  1  0  0  0  0
 84 87  1  0  0  0  0
 85 88  1  0  0  0  0
 87 88  1  0  0  0  0
A   89
?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
M  CFW  51 BOND_GSTEREO 4
M  END
>  <Mol_ID> (737)
2023

>  <Formula> (737)
C70H96N10O8R

>  <MolWeight> (737)
1205.57344

>  <Item Name> (737)
BV-6

>  <Catalog Number> (737)
S7597

>  <Synonyms> (737)
N/A

>  <Target> (737)
IAP

>  <Form> (737)
 Trifluoroacetic acid salt

>  <URL> (737)
http://www.selleckchem.com/products/bv-6.html

>  <CAS Number> (737)
1001600-56-1

>  <ALogP> (737)
8.158

>  <HBA_Count> (737)
8

>  <HBD_Count> (737)
8

>  <Num_RotatableBonds> (737)
29

>  <Name> (737)
BV-6.cdx

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6159    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3413    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.9583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    6.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    5.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    7.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (738)
2024

>  <Formula> (738)
C18H17Cl2FN4OS

>  <MolWeight> (738)
427.3231832

>  <Item Name> (738)
Afuresertib (GSK2110183)

>  <Catalog Number> (738)
S7521

>  <Synonyms> (738)
N/A

>  <Target> (738)
Akt

>  <Form> (738)
Free Base

>  <URL> (738)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

>  <CAS Number> (738)
1047644-62-1

>  <ALogP> (738)
3.884

>  <HBA_Count> (738)
2

>  <HBD_Count> (738)
2

>  <Num_RotatableBonds> (738)
6

>  <Name> (738)
Afuresertib £¨GSK2110183).cdx

$$$$
GNE-317.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.9235    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    4.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 11  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (739)
2025

>  <Formula> (739)
C19H22N6O3S

>  <MolWeight> (739)
414.48138

>  <Item Name> (739)
GNE-317

>  <Catalog Number> (739)
S7798

>  <Synonyms> (739)
N/A

>  <Target> (739)
PI3K

>  <Form> (739)
Free Base

>  <URL> (739)
http://www.selleckchem.com/products/gne-317.html

>  <CAS Number> (739)
1394076-92-6

>  <ALogP> (739)
1.5

>  <HBA_Count> (739)
7

>  <HBD_Count> (739)
1

>  <Num_RotatableBonds> (739)
4

>  <Name> (739)
GNE-317.cdx

$$$$
CB-839.cdx
csChFnd80/08021710302D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.8523    4.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.2563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    5.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8524    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8444    2.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0687    0.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2772    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4936    0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2693    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4777    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9026    2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8946    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4698    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8828    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1828    8.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0952    7.7342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5828    5.8218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (740)
2026

>  <Formula> (740)
C26H24F3N7O3S

>  <MolWeight> (740)
571.5740696

>  <Item Name> (740)
CB-839

>  <Catalog Number> (740)
S7655

>  <Synonyms> (740)
N/A

>  <Target> (740)
Glutaminase

>  <Form> (740)
Free Base

>  <URL> (740)
http://www.selleckchem.com/products/cb-839.html

>  <CAS Number> (740)
1439399-58-2

>  <ALogP> (740)
5.597

>  <HBA_Count> (740)
8

>  <HBD_Count> (740)
2

>  <Num_RotatableBonds> (740)
13

>  <Name> (740)
CB-839.cdx

$$$$
LDN-214117.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (741)
2027

>  <Formula> (741)
C25H29N3O3

>  <MolWeight> (741)
419.51606

>  <Item Name> (741)
LDN-214117

>  <Catalog Number> (741)
S7627

>  <Synonyms> (741)
N/A

>  <Target> (741)
TGF-beta/Smad

>  <Form> (741)
Free Base

>  <URL> (741)
http://www.selleckchem.com/products/ldn-214117.html

>  <CAS Number> (741)
1627503-67-6

>  <ALogP> (741)
3.533

>  <HBA_Count> (741)
4

>  <HBD_Count> (741)
1

>  <Num_RotatableBonds> (741)
6

>  <Name> (741)
LDN-214117.cdx

$$$$
Purvalanol A.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (742)
2029

>  <Formula> (742)
C19H25ClN6O

>  <MolWeight> (742)
388.8944

>  <Item Name> (742)
Purvalanol A

>  <Catalog Number> (742)
S7793

>  <Synonyms> (742)
N/A

>  <Target> (742)
CDK

>  <Form> (742)
Free Base

>  <URL> (742)
http://www.selleckchem.com/products/purvalanol-a.html

>  <CAS Number> (742)
212844-53-6

>  <ALogP> (742)
4.462

>  <HBA_Count> (742)
3

>  <HBD_Count> (742)
3

>  <Num_RotatableBonds> (742)
7

>  <Name> (742)
Purvalanol A.cdx

$$$$
AZD2932.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    4.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9964    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7175    7.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (743)
2030

>  <Formula> (743)
C24H25N5O4

>  <MolWeight> (743)
447.4864

>  <Item Name> (743)
AZD2932

>  <Catalog Number> (743)
S7003

>  <Synonyms> (743)
N/A

>  <Target> (743)
PDGFR

>  <Form> (743)
Free Base

>  <URL> (743)
http://www.selleckchem.com/products/azd2932.html

>  <CAS Number> (743)
883986-34-3

>  <ALogP> (743)
3.65

>  <HBA_Count> (743)
7

>  <HBD_Count> (743)
1

>  <Num_RotatableBonds> (743)
8

>  <Name> (743)
AZD2932.cdx

$$$$
MHY1485.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0392    4.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0901    4.9759    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0901    6.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    4.2759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0019    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    6.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    8.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    9.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
  4 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (744)
2034

>  <Formula> (744)
C17H21N7O4

>  <MolWeight> (744)
387.39314

>  <Item Name> (744)
MHY1485

>  <Catalog Number> (744)
S7811

>  <Synonyms> (744)
N/A

>  <Target> (744)
mTOR

>  <Form> (744)
Free Base

>  <URL> (744)
http://www.selleckchem.com/products/mhy1485.html

>  <CAS Number> (744)
326914-06-1

>  <ALogP> (744)
2.653

>  <HBA_Count> (744)
5

>  <HBD_Count> (744)
1

>  <Num_RotatableBonds> (744)
5

>  <Name> (744)
MHY1485.cdx

$$$$
ERK5-IN-1.cdx
csChFnd80/08021710302D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0453   12.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   13.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   10.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   13.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    9.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1144    9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   10.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   11.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    8.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   14.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026   14.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
>  <Mol_ID> (745)
2035

>  <Formula> (745)
C36H46N8O3

>  <MolWeight> (745)
638.80224

>  <Item Name> (745)
ERK5-IN-1

>  <Catalog Number> (745)
S7334

>  <Synonyms> (745)
N/A

>  <Target> (745)
ERK

>  <Form> (745)
Free Base

>  <URL> (745)
http://www.selleckchem.com/products/erk5-in-1.html

>  <CAS Number> (745)
1435488-37-1

>  <ALogP> (745)
4.794

>  <HBA_Count> (745)
5

>  <HBD_Count> (745)
1

>  <Num_RotatableBonds> (745)
7

>  <Name> (745)
ERK5-IN-1.cdx

$$$$
SU6656.cdx
csChFnd80/08021710302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8204    4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5293    5.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979    6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (746)
2036

>  <Formula> (746)
C19H21N3O3S

>  <MolWeight> (746)
371.45334

>  <Item Name> (746)
SU6656

>  <Catalog Number> (746)
S7774

>  <Synonyms> (746)
N/A

>  <Target> (746)
Src

>  <Form> (746)
Free Base

>  <URL> (746)
http://www.selleckchem.com/products/su6656.html

>  <CAS Number> (746)
330161-87-0

>  <ALogP> (746)
2.616

>  <HBA_Count> (746)
3

>  <HBD_Count> (746)
2

>  <Num_RotatableBonds> (746)
3

>  <Name> (746)
SU6656.cdx

$$$$
KNK437.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0108    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (747)
2038

>  <Formula> (747)
C13H11NO4

>  <MolWeight> (747)
245.23074

>  <Item Name> (747)
KNK437

>  <Catalog Number> (747)
S7750

>  <Synonyms> (747)
N/A

>  <Target> (747)
HSP (e.g. HSP90)

>  <Form> (747)
Free Base

>  <URL> (747)
http://www.selleckchem.com/products/knk437.html

>  <CAS Number> (747)
218924-25-5

>  <ALogP> (747)
1.22

>  <HBA_Count> (747)
4

>  <HBD_Count> (747)
0

>  <Num_RotatableBonds> (747)
1

>  <Name> (747)
KNK437.cdx

$$$$
cyclo(RGDfK).cdx
csChFnd80/08021710302D

 50 50  0  0  0  0  0  0  0  0999 V2000
   12.2005   11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005   11.0963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6005   11.0963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005    9.6963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005   12.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881   13.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4129   13.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3945    7.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    5.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093    5.7312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8390    7.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5588    8.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    7.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    5.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7742    7.7942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4240    7.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    5.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7570    4.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4443    9.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9217    5.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1155    5.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3369    5.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1155    7.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    8.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    4.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    9.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    9.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   10.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    9.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   10.7337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    8.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    4.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1794    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 13 23  2  0  0  0  0
 10 24  2  0  0  0  0
 11 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 15 29  2  0  0  0  0
 16 30  2  0  0  0  0
 18 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 20 38  2  0  0  0  0
 21 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
M  END
>  <Mol_ID> (748)
2039

>  <Formula> (748)
C29H42F3N9O9

>  <MolWeight> (748)
717.6938896

>  <Item Name> (748)
Cyclo (-RGDfK)

>  <Catalog Number> (748)
S7834

>  <Synonyms> (748)
N/A

>  <Target> (748)
Integrin

>  <Form> (748)
triflouroacetate

>  <URL> (748)
http://www.selleckchem.com/products/cyclo-rgdfk.html

>  <CAS Number> (748)
161552-03-0

>  <ALogP> (748)
-4.172

>  <HBA_Count> (748)
7

>  <HBD_Count> (748)
8

>  <Num_RotatableBonds> (748)
14

>  <Name> (748)
cyclo(RGDfK).cdx

$$$$
D 4476.cdx
csChFnd80/08021710302D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.9171    5.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    5.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    6.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    8.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   10.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   10.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    8.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   12.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   12.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   12.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    3.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
>  <Mol_ID> (749)
2040

>  <Formula> (749)
C23H18N4O3

>  <MolWeight> (749)
398.41402

>  <Item Name> (749)
D 4476

>  <Catalog Number> (749)
S7642

>  <Synonyms> (749)
N/A

>  <Target> (749)
Others

>  <Form> (749)
Free Base

>  <URL> (749)
http://www.selleckchem.com/products/d-4476.html

>  <CAS Number> (749)
301836-43-1

>  <ALogP> (749)
3.464

>  <HBA_Count> (749)
5

>  <HBD_Count> (749)
2

>  <Num_RotatableBonds> (749)
4

>  <Name> (749)
D 4476.cdx

$$$$
XL147.cdx
csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2240    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 14 33  2  0  0  0  0
 14 34  2  0  0  0  0
 22 35  2  0  0  0  0
 23 36  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
>  <Mol_ID> (750)
2041

>  <Formula> (750)
C25H25ClN6O4S

>  <MolWeight> (750)
541.0218

>  <Item Name> (750)
Pilaralisib (XL147)

>  <Catalog Number> (750)
S7645

>  <Synonyms> (750)
N/A

>  <Target> (750)
PI3K

>  <Form> (750)
Free Base

>  <URL> (750)
http://www.selleckchem.com/products/pilaralisib-xl147.html

>  <CAS Number> (750)
934526-89-3

>  <ALogP> (750)
4.012

>  <HBA_Count> (750)
6

>  <HBD_Count> (750)
4

>  <Num_RotatableBonds> (750)
8

>  <Name> (750)
XL147.cdx

$$$$
AT7519 HCl.cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    5.4526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (751)
2042

>  <Formula> (751)
C16H18Cl3N5O2

>  <MolWeight> (751)
418.70542

>  <Item Name> (751)
AT7519 HCl

>  <Catalog Number> (751)
S7808

>  <Synonyms> (751)
N/A

>  <Target> (751)
CDK

>  <Form> (751)
Hydrochloride

>  <URL> (751)
http://www.selleckchem.com/products/at7519-hcl.html

>  <CAS Number> (751)
902135-91-5

>  <ALogP> (751)
1.98

>  <HBA_Count> (751)
3

>  <HBD_Count> (751)
4

>  <Num_RotatableBonds> (751)
4

>  <Name> (751)
AT7519 HCl.cdx

$$$$
VER155008.cdx
csChFnd80/08021710302D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    9.6981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    7.2733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3661    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1890    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5205    1.7641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5205    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436    1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4763    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7552    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016    2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689    3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1805    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4592    3.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21  7  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  1  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  3  0  0  0  0
M  END
>  <Mol_ID> (752)
2043

>  <Formula> (752)
C25H23Cl2N7O4

>  <MolWeight> (752)
556.40062

>  <Item Name> (752)
VER155008

>  <Catalog Number> (752)
S7751

>  <Synonyms> (752)
C07

>  <Target> (752)
HSP (e.g. HSP90)

>  <Form> (752)
Free Base

>  <URL> (752)
http://www.selleckchem.com/products/ver155008.html

>  <CAS Number> (752)
1134156-31-2

>  <ALogP> (752)
3.253

>  <HBA_Count> (752)
5

>  <HBD_Count> (752)
4

>  <Num_RotatableBonds> (752)
8

>  <Name> (752)
VER155008.cdx

$$$$
ARRY-614.cdx
csChFnd80/08021710302D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.5584    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    4.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    5.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    6.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    7.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    8.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    9.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    8.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    7.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   11.0643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8204    7.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1442    7.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    7.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7402    5.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1346    5.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6838    6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6288    7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0437    7.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9935    6.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4539    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4036    7.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8231    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493    5.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9826    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 23 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (753)
2044

>  <Formula> (753)
C31H33FN6O3

>  <MolWeight> (753)
556.6305232

>  <Item Name> (753)
Pexmetinib (ARRY-614)

>  <Catalog Number> (753)
S7799

>  <Synonyms> (753)
N/A

>  <Target> (753)
p38 MAPK

>  <Form> (753)
Free Base

>  <URL> (753)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

>  <CAS Number> (753)
945614-12-0

>  <ALogP> (753)
6.271

>  <HBA_Count> (753)
4

>  <HBD_Count> (753)
3

>  <Num_RotatableBonds> (753)
9

>  <Name> (753)
ARRY-614.cdx

$$$$
GSK J1.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.3142    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1556    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    9.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (754)
2045

>  <Formula> (754)
C22H23N5O2

>  <MolWeight> (754)
389.45032

>  <Item Name> (754)
GSK J1

>  <Catalog Number> (754)
S7581

>  <Synonyms> (754)
N/A

>  <Target> (754)
Histone Demethylase

>  <Form> (754)
Free Base

>  <URL> (754)
http://www.selleckchem.com/products/gsk-j1.html

>  <CAS Number> (754)
1373422-53-7

>  <ALogP> (754)
3.707

>  <HBA_Count> (754)
4

>  <HBD_Count> (754)
1

>  <Num_RotatableBonds> (754)
6

>  <Name> (754)
GSK J1.cdx

$$$$
BG45.cdx
csChFnd80/08021710302D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (755)
2047

>  <Formula> (755)
C11H10N4O

>  <MolWeight> (755)
214.2233

>  <Item Name> (755)
BG45

>  <Catalog Number> (755)
S7689

>  <Synonyms> (755)
N/A

>  <Target> (755)
HDAC

>  <Form> (755)
Free Base

>  <URL> (755)
http://www.selleckchem.com/products/bg45.html

>  <CAS Number> (755)
926259-99-6

>  <ALogP> (755)
-0.005

>  <HBA_Count> (755)
3

>  <HBD_Count> (755)
2

>  <Num_RotatableBonds> (755)
2

>  <Name> (755)
BG45.cdx

$$$$
HTH-01-015.cdx
csChFnd80/08021710302D

 35 40  0  0  0  0  0  0  0  0999 V2000
    4.9506    9.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423    8.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   10.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235    6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0196    6.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    7.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384    8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118    6.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0232    7.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   11.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    5.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (756)
2048

>  <Formula> (756)
C26H28N8O

>  <MolWeight> (756)
468.55352

>  <Item Name> (756)
HTH-01-015

>  <Catalog Number> (756)
S7318

>  <Synonyms> (756)
N/A

>  <Target> (756)
AMPK

>  <Form> (756)
Free Base

>  <URL> (756)
http://www.selleckchem.com/products/hth-01-015.html

>  <CAS Number> (756)
1613724-42-7

>  <ALogP> (756)
2.993

>  <HBA_Count> (756)
4

>  <HBD_Count> (756)
2

>  <Num_RotatableBonds> (756)
3

>  <Name> (756)
HTH-01-015.cdx

$$$$
PLX3397.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770    3.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    5.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8158    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1852    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4914    3.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9240    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9873    5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6179    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2887    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2222    4.1145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198    6.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6533    5.4414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (757)
2049

>  <Formula> (757)
C20H15ClF3N5

>  <MolWeight> (757)
417.8148096

>  <Item Name> (757)
Pexidartinib (PLX3397)

>  <Catalog Number> (757)
S7818

>  <Synonyms> (757)
N/A

>  <Target> (757)
CSF-1R

>  <Form> (757)
Free Base

>  <URL> (757)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

>  <CAS Number> (757)
1029044-16-3

>  <ALogP> (757)
4.811

>  <HBA_Count> (757)
3

>  <HBD_Count> (757)
2

>  <Num_RotatableBonds> (757)
6

>  <Name> (757)
PLX3397.cdx

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9146    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    8.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (758)
2050

>  <Formula> (758)
C21H21F3IN3O2

>  <MolWeight> (758)
531.3100196

>  <Item Name> (758)
Cobimetinib (GDC-0973, RG7420)

>  <Catalog Number> (758)
S8041

>  <Synonyms> (758)
XL518

>  <Target> (758)
MEK

>  <Form> (758)
Free Base

>  <URL> (758)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <CAS Number> (758)
934660-93-2

>  <ALogP> (758)
3.701

>  <HBA_Count> (758)
1

>  <HBD_Count> (758)
2

>  <Num_RotatableBonds> (758)
4

>  <Name> (758)
GDC-0973(XL518,RG7420.cdx

$$$$
BVD-523.cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    9.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (759)
2051

>  <Formula> (759)
C21H22Cl2N4O2

>  <MolWeight> (759)
433.33098

>  <Item Name> (759)
Ulixertinib (BVD-523, VRT752271)

>  <Catalog Number> (759)
S7854

>  <Synonyms> (759)
N/A

>  <Target> (759)
ERK

>  <Form> (759)
Free Base

>  <URL> (759)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

>  <CAS Number> (759)
869886-67-9

>  <ALogP> (759)
4.266

>  <HBA_Count> (759)
2

>  <HBD_Count> (759)
4

>  <Num_RotatableBonds> (759)
7

>  <Name> (759)
BVD-523.cdx

$$$$
BPTES.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3161    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6477    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9764    2.8863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (760)
2053

>  <Formula> (760)
C24H24N6O2S3

>  <MolWeight> (760)
524.68136

>  <Item Name> (760)
BPTES

>  <Catalog Number> (760)
S7753

>  <Synonyms> (760)
N/A

>  <Target> (760)
Glutaminase

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleckchem.com/products/bptes.html

>  <CAS Number> (760)
314045-39-1

>  <ALogP> (760)
3.432

>  <HBA_Count> (760)
6

>  <HBD_Count> (760)
2

>  <Num_RotatableBonds> (760)
12

>  <Name> (760)
BPTES.cdx

$$$$
Licochalcone A.cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (761)
2054

>  <Formula> (761)
C21H22O4

>  <MolWeight> (761)
338.39698

>  <Item Name> (761)
Licochalcone A

>  <Catalog Number> (761)
S7828

>  <Synonyms> (761)
N/A

>  <Target> (761)
Estrogen/progestogen Receptor

>  <Form> (761)
Free Base

>  <URL> (761)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (761)
58749-22-7

>  <ALogP> (761)
4.667

>  <HBA_Count> (761)
2

>  <HBD_Count> (761)
2

>  <Num_RotatableBonds> (761)
6

>  <Name> (761)
Licochalcone A.cdx

$$$$
Endoxifen HCl.cdx
csChFnd80/08021710302D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1712    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19  7  1  0  0  0  0
 16 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (762)
2058

>  <Formula> (762)
C25H28ClNO2

>  <MolWeight> (762)
409.94832

>  <Item Name> (762)
Endoxifen HCl

>  <Catalog Number> (762)
S7839

>  <Synonyms> (762)
N/A

>  <Target> (762)
Estrogen/progestogen Receptor

>  <Form> (762)
Hydrochloride

>  <URL> (762)
http://www.selleckchem.com/products/endoxifen-hcl.html

>  <CAS Number> (762)
1032008-74-4

>  <ALogP> (762)
5.923

>  <HBA_Count> (762)
1

>  <HBD_Count> (762)
2

>  <Num_RotatableBonds> (762)
8

>  <Name> (762)
Endoxifen HCl.cdx

$$$$
CPI-169.cdx
csChFnd80/08021710302D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.2541    2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483    3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608    6.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4042    7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    7.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    8.0876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    9.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    6.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6173    5.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956    3.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2936    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7967    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6981    4.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    5.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0913    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0975    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (763)
2059

>  <Formula> (763)
C27H36N4O5S

>  <MolWeight> (763)
528.66354

>  <Item Name> (763)
CPI-169

>  <Catalog Number> (763)
S7616

>  <Synonyms> (763)
N/A

>  <Target> (763)
Histone Methyltransferase

>  <Form> (763)
Free Base

>  <URL> (763)
http://www.selleckchem.com/products/cpi-169.html

>  <CAS Number> (763)
1450655-76-1

>  <ALogP> (763)
1.74

>  <HBA_Count> (763)
5

>  <HBD_Count> (763)
2

>  <Num_RotatableBonds> (763)
8

>  <Name> (763)
CPI-169.cdx

$$$$
SC79.cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  3  0  0  0  0
M  END
>  <Mol_ID> (764)
2060

>  <Formula> (764)
C17H17ClN2O5

>  <MolWeight> (764)
364.78028

>  <Item Name> (764)
SC79

>  <Catalog Number> (764)
S7863

>  <Synonyms> (764)
N/A

>  <Target> (764)
Akt

>  <Form> (764)
Free Base

>  <URL> (764)
http://www.selleckchem.com/products/sc79.html

>  <CAS Number> (764)
305834-79-1

>  <ALogP> (764)
2.427

>  <HBA_Count> (764)
5

>  <HBD_Count> (764)
1

>  <Num_RotatableBonds> (764)
7

>  <Name> (764)
SC79.cdx

$$$$
BI-847325.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2436    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311    6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958    6.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   10.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282    7.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269    8.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0289    9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921   10.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227   10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901    9.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233   12.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8879   12.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8214   11.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3190   13.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  8 26  2  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (765)
2061

>  <Formula> (765)
C29H28N4O2

>  <MolWeight> (765)
464.55822

>  <Item Name> (765)
BI-847325

>  <Catalog Number> (765)
S7843

>  <Synonyms> (765)
N/A

>  <Target> (765)
MEK

>  <Form> (765)
Free Base

>  <URL> (765)
http://www.selleckchem.com/products/bi-847325.html

>  <CAS Number> (765)
1207293-36-4

>  <ALogP> (765)
4.041

>  <HBA_Count> (765)
2

>  <HBD_Count> (765)
3

>  <Num_RotatableBonds> (765)
8

>  <Name> (765)
BI-847325.cdx

$$$$
AZ5104.cdx
csChFnd80/08021710302D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3255    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (766)
2062

>  <Formula> (766)
C27H31N7O2

>  <MolWeight> (766)
485.58074

>  <Item Name> (766)
AZ5104

>  <Catalog Number> (766)
S7298

>  <Synonyms> (766)
N/A

>  <Target> (766)
EGFR

>  <Form> (766)
Free Base

>  <URL> (766)
http://www.selleckchem.com/products/az5104.html

>  <CAS Number> (766)
1421373-98-9

>  <ALogP> (766)
4.465

>  <HBA_Count> (766)
4

>  <HBD_Count> (766)
3

>  <Num_RotatableBonds> (766)
10

>  <Name> (766)
AZ5104.cdx

$$$$
Xanthohumol.cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (767)
2063

>  <Formula> (767)
C21H22O5

>  <MolWeight> (767)
354.39638

>  <Item Name> (767)
Xanthohumol

>  <Catalog Number> (767)
S7889

>  <Synonyms> (767)
N/A

>  <Target> (767)
COX

>  <Form> (767)
Free Base

>  <URL> (767)
http://www.selleckchem.com/products/xanthohumol.html

>  <CAS Number> (767)
6754-58-1

>  <ALogP> (767)
4.816

>  <HBA_Count> (767)
2

>  <HBD_Count> (767)
3

>  <Num_RotatableBonds> (767)
6

>  <Name> (767)
Xanthohumol.cdx

$$$$
AMI-1.cdx
csChFnd80/08021710302D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    7.6879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0905    9.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4399    9.4083    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    7.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (768)
2071

>  <Formula> (768)
C21H14N2Na2O9S2

>  <MolWeight> (768)
548.4534

>  <Item Name> (768)
AMI-1

>  <Catalog Number> (768)
S7884

>  <Synonyms> (768)
N/A

>  <Target> (768)
Histone Methyltransferase

>  <Form> (768)
disodium salt

>  <URL> (768)
http://www.selleckchem.com/products/ami-1.html

>  <CAS Number> (768)
20324-87-2

>  <ALogP> (768)
2.703

>  <HBA_Count> (768)
3

>  <HBD_Count> (768)
4

>  <Num_RotatableBonds> (768)
6

>  <Name> (768)
AMI-1.cdx

$$$$
GDC0623.cdx
csChFnd80/08021710302D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (769)
2072

>  <Formula> (769)
C16H14FIN4O3

>  <MolWeight> (769)
456.2102332

>  <Item Name> (769)
GDC-0623

>  <Catalog Number> (769)
S7553

>  <Synonyms> (769)
G-868

>  <Target> (769)
MEK

>  <Form> (769)
Free Base

>  <URL> (769)
http://www.selleckchem.com/products/gdc-0623.html

>  <CAS Number> (769)
1168091-68-6

>  <ALogP> (769)
2.284

>  <HBA_Count> (769)
3

>  <HBD_Count> (769)
3

>  <Num_RotatableBonds> (769)
6

>  <Name> (769)
GDC0623.cdx

$$$$
G007-LK.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
   12.6080    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0358    0.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4358    0.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8732    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7435    3.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2016    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2826    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    3.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    3.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287    4.4981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2386    1.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5717    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8676    3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8305    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4975    4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1960    3.9776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2294    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4909    5.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9011    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
  6 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  6  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  7  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (770)
2073

>  <Formula> (770)
C25H16ClN7O3S

>  <MolWeight> (770)
529.95764

>  <Item Name> (770)
G007-LK

>  <Catalog Number> (770)
S7239

>  <Synonyms> (770)
N/A

>  <Target> (770)
PARP

>  <Form> (770)
Free Base

>  <URL> (770)
http://www.selleckchem.com/products/g007-lk.html

>  <CAS Number> (770)
1380672-07-0

>  <ALogP> (770)
4.347

>  <HBA_Count> (770)
8

>  <HBD_Count> (770)
0

>  <Num_RotatableBonds> (770)
6

>  <Name> (770)
G007-LK.cdx

$$$$
PF-4989216.cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.9599    7.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    7.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    7.9067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    7.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    7.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    7.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    8.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522    4.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    3.2097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    8.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    9.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    7.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
  7 21  3  0  0  0  0
 20 22  3  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  6  1  0  0  0  0
M  END
>  <Mol_ID> (771)
2074

>  <Formula> (771)
C18H13FN6OS

>  <MolWeight> (771)
380.3988232

>  <Item Name> (771)
PF-4989216

>  <Catalog Number> (771)
S7675

>  <Synonyms> (771)
N/A

>  <Target> (771)
PI3K

>  <Form> (771)
Free Base

>  <URL> (771)
http://www.selleckchem.com/products/pf-4989216.html

>  <CAS Number> (771)
1276553-09-3

>  <ALogP> (771)
2.924

>  <HBA_Count> (771)
3

>  <HBD_Count> (771)
1

>  <Num_RotatableBonds> (771)
3

>  <Name> (771)
PF-4989216.cdx

$$$$
AZD8186.cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0523    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    9.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    6.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    6.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    7.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    8.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    9.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    6.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206    9.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    8.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   10.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    0.0035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    4.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    6.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (772)
2075

>  <Formula> (772)
C24H25F2N3O4

>  <MolWeight> (772)
457.4698064

>  <Item Name> (772)
AZD8186

>  <Catalog Number> (772)
S7694

>  <Synonyms> (772)
N/A

>  <Target> (772)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (772)
Free Base

>  <URL> (772)
http://www.selleckchem.com/products/azd8186.html

>  <CAS Number> (772)
1627494-13-6

>  <ALogP> (772)
3.418

>  <HBA_Count> (772)
4

>  <HBD_Count> (772)
1

>  <Num_RotatableBonds> (772)
5

>  <Name> (772)
AZD8186.cdx

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.4320    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    1.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    5.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1920    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    0.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (773)
2084

>  <Formula> (773)
C11H13BrFN7O4S

>  <MolWeight> (773)
438.2328232

>  <Item Name> (773)
Epacadostat (INCB024360)

>  <Catalog Number> (773)
S7910

>  <Synonyms> (773)
N/A

>  <Target> (773)
IDO

>  <Form> (773)
Free Base

>  <URL> (773)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (773)
1204669-58-8

>  <ALogP> (773)
0.378

>  <HBA_Count> (773)
6

>  <HBD_Count> (773)
4

>  <Num_RotatableBonds> (773)
8

>  <Name> (773)
Epacadostat (INCB024360).cdx

$$$$
TH287.cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (774)
2086

>  <Formula> (774)
C11H10Cl2N4

>  <MolWeight> (774)
269.1299

>  <Item Name> (774)
TH287

>  <Catalog Number> (774)
S7631

>  <Synonyms> (774)
N/A

>  <Target> (774)
MTH1

>  <Form> (774)
Free Base

>  <URL> (774)
http://www.selleckchem.com/products/th287.html

>  <CAS Number> (774)
1609960-30-6

>  <ALogP> (774)
3.449

>  <HBA_Count> (774)
2

>  <HBD_Count> (774)
2

>  <Num_RotatableBonds> (774)
2

>  <Name> (774)
TH287.cdx

$$$$
GSK503.cdx
csChFnd80/08021710302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7410    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    9.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 31  2  0  0  0  0
 32 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (775)
2088

>  <Formula> (775)
C31H38N6O2

>  <MolWeight> (775)
526.67242

>  <Item Name> (775)
GSK503

>  <Catalog Number> (775)
S7804

>  <Synonyms> (775)
N/A

>  <Target> (775)
Histone Methyltransferase

>  <Form> (775)
Free Base

>  <URL> (775)
http://www.selleckchem.com/products/gsk503.html

>  <CAS Number> (775)
1346572-63-1

>  <ALogP> (775)
4.126

>  <HBA_Count> (775)
3

>  <HBD_Count> (775)
2

>  <Num_RotatableBonds> (775)
6

>  <Name> (775)
GSK503.cdx

$$$$
Oltipraz.cdx
csChFnd80/08021710302D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894    0.5187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (776)
2089

>  <Formula> (776)
C8H6N2S3

>  <MolWeight> (776)
226.34164

>  <Item Name> (776)
Oltipraz

>  <Catalog Number> (776)
S7864

>  <Synonyms> (776)
N/A

>  <Target> (776)
Nrf2

>  <Form> (776)
Free Base

>  <URL> (776)
http://www.selleckchem.com/products/oltipraz.html

>  <CAS Number> (776)
64224-21-1

>  <ALogP> (776)
2.225

>  <HBA_Count> (776)
2

>  <HBD_Count> (776)
0

>  <Num_RotatableBonds> (776)
1

>  <Name> (776)
Oltipraz.cdx

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/08021710302D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8418    4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0543    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.8979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2686    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6941    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747    5.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6333    2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6333    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8418    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    7.0097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6815    7.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    7.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8958    7.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3207    7.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312    7.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7455    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874    6.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    4.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    9.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9561    7.7325    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1704    7.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828    7.7358    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.9523    9.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9598    6.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    0.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  6  0  0  0
  5 27  1  1  0  0  0
  3 28  1  1  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 16 31  1  6  0  0  0
  2 32  1  6  0  0  0
 22 33  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  2  0  0  0  0
  6 39  1  6  0  0  0
 13 40  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (777)
2092

>  <Formula> (777)
C26H44NNaO6S

>  <MolWeight> (777)
521.68543

>  <Item Name> (777)
Sodium Tauroursodeoxycholate (TUDC)

>  <Catalog Number> (777)
S7896

>  <Synonyms> (777)
N/A

>  <Target> (777)
Antifection

>  <Form> (777)
sodium salt

>  <URL> (777)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

>  <CAS Number> (777)
35807-85-3

>  <ALogP> (777)
3.088

>  <HBA_Count> (777)
2

>  <HBD_Count> (777)
3

>  <Num_RotatableBonds> (777)
8

>  <Name> (777)
TUDC (tauroursodeoxycholate).cdx

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.2318    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    9.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    6.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    9.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    9.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258    4.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9131    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342    5.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    9.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   10.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    9.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    8.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    1.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205    0.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109    2.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9129    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    9.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   10.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    9.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   11.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 15  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (778)
2093

>  <Formula> (778)
C24H28N8O2

>  <MolWeight> (778)
460.53152

>  <Item Name> (778)
GDC-0032

>  <Catalog Number> (778)
S7103

>  <Synonyms> (778)
RG7604

>  <Target> (778)
PI3K

>  <Form> (778)
Free Base

>  <URL> (778)
http://www.selleckchem.com/products/gdc-0032.html

>  <CAS Number> (778)
1282512-48-4

>  <ALogP> (778)
2.47

>  <HBA_Count> (778)
6

>  <HBD_Count> (778)
1

>  <Num_RotatableBonds> (778)
5

>  <Name> (778)
GDC-0032 (RG-7604).cdx

$$$$
ONO-4059.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   10.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   10.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    9.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   12.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   12.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   11.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624   11.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   13.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   14.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   13.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2507    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  2  0  0  0  0
  8 34  2  0  0  0  0
M  END
>  <Mol_ID> (779)
2095

>  <Formula> (779)
C25H24N6O3

>  <MolWeight> (779)
456.49646

>  <Item Name> (779)
ONO-4059

>  <Catalog Number> (779)
S7877

>  <Synonyms> (779)
ONO-WG-307

>  <Target> (779)
BTK

>  <Form> (779)
Free Base

>  <URL> (779)
http://www.selleckchem.com/products/ono-4059.html

>  <CAS Number> (779)
1351635-67-0

>  <ALogP> (779)
3.38

>  <HBA_Count> (779)
5

>  <HBD_Count> (779)
1

>  <Num_RotatableBonds> (779)
5

>  <Name> (779)
ONO-4059.cdx

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/08021710302D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6953    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (780)
2102

>  <Formula> (780)
C25H29N3O3

>  <MolWeight> (780)
419.51606

>  <Item Name> (780)
PD-1/PD-L1 inhibitor 2

>  <Catalog Number> (780)
S7912

>  <Synonyms> (780)
N/A

>  <Target> (780)
PD-1/PD-L1

>  <Form> (780)
Free Base

>  <URL> (780)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

>  <CAS Number> (780)
1675203-84-5

>  <ALogP> (780)
4.043

>  <HBA_Count> (780)
4

>  <HBD_Count> (780)
2

>  <Num_RotatableBonds> (780)
10

>  <Name> (780)
PD-L1 inhibitor 2.cdx

$$$$
GSK2801.cdx
csChFnd80/08021710302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    6.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3317    5.2183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418    4.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (781)
2104

>  <Formula> (781)
C20H21NO4S

>  <MolWeight> (781)
371.45004

>  <Item Name> (781)
GSK2801

>  <Catalog Number> (781)
S7231

>  <Synonyms> (781)
N/A

>  <Target> (781)
Epigenetic Reader Domain

>  <Form> (781)
Free Base

>  <URL> (781)
http://www.selleckchem.com/products/gsk2801.html

>  <CAS Number> (781)
1619994-68-1

>  <ALogP> (781)
3.594

>  <HBA_Count> (781)
4

>  <HBD_Count> (781)
0

>  <Num_RotatableBonds> (781)
6

>  <Name> (781)
GSK2801.cdx

$$$$
MCB-613.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (782)
2106

>  <Formula> (782)
C20H20N2O

>  <MolWeight> (782)
304.3856

>  <Item Name> (782)
MCB-613

>  <Catalog Number> (782)
S7913

>  <Synonyms> (782)
N/A

>  <Target> (782)
Others

>  <Form> (782)
Free Base

>  <URL> (782)
http://www.selleckchem.com/products/mcb-613.html

>  <CAS Number> (782)
1162656-22-5

>  <ALogP> (782)
3.544

>  <HBA_Count> (782)
3

>  <HBD_Count> (782)
0

>  <Num_RotatableBonds> (782)
3

>  <Name> (782)
MCB-613.cdx

$$$$
AZD6738.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.7249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    3.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  1  0  0  0
  2 14  1  0  0  0  0
 15 14  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  1  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (783)
2108

>  <Formula> (783)
C20H24N6O2S

>  <MolWeight> (783)
412.50856

>  <Item Name> (783)
AZD6738

>  <Catalog Number> (783)
S7693

>  <Synonyms> (783)
N/A

>  <Target> (783)
ATM/ATR

>  <Form> (783)
Free Base

>  <URL> (783)
http://www.selleckchem.com/products/azd6738.html

>  <CAS Number> (783)
1352226-88-0

>  <ALogP> (783)
2.427

>  <HBA_Count> (783)
5

>  <HBD_Count> (783)
1

>  <Num_RotatableBonds> (783)
4

>  <Name> (783)
AZD6738.cdx

$$$$
DDR1-IN-1.cdx
csChFnd80/08021710302D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (784)
2110

>  <Formula> (784)
C30H31F3N4O3

>  <MolWeight> (784)
552.5873496

>  <Item Name> (784)
DDR1-IN-1

>  <Catalog Number> (784)
S7498

>  <Synonyms> (784)
N/A

>  <Target> (784)
Others

>  <Form> (784)
Free Base

>  <URL> (784)
http://www.selleckchem.com/products/ddr1-in-1.html

>  <CAS Number> (784)
1449685-96-4

>  <ALogP> (784)
4.972

>  <HBA_Count> (784)
3

>  <HBD_Count> (784)
2

>  <Num_RotatableBonds> (784)
8

>  <Name> (784)
DDR1-IN-1.cdx

$$$$
SU5402.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.6974    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    4.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    4.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    6.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6288    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    0.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (785)
2111

>  <Formula> (785)
C17H16N2O3

>  <MolWeight> (785)
296.32054

>  <Item Name> (785)
SU5402

>  <Catalog Number> (785)
S7667

>  <Synonyms> (785)
N/A

>  <Target> (785)
VEGFR

>  <Form> (785)
Free Base

>  <URL> (785)
http://www.selleckchem.com/products/su5402.html

>  <CAS Number> (785)
215543-92-3

>  <ALogP> (785)
2.723

>  <HBA_Count> (785)
2

>  <HBD_Count> (785)
2

>  <Num_RotatableBonds> (785)
4

>  <Name> (785)
SU5402.cdx

$$$$
UNC2025.cdx
csChFnd80/08021710302D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    7.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    7.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    5.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    6.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2286    3.9898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2286    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    9.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0306   10.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   11.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250   12.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8896   13.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264   12.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1958   12.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6284   13.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6917   14.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   14.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9931   14.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    1.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0306    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6138    8.3322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  1  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 15  1  0  0  0  0
 32 35  1  6  0  0  0
M  CFW  15 BOND_GSTEREO 5
M  CFW  38 BOND_GSTEREO 4
M  END
>  <Mol_ID> (786)
2114

>  <Formula> (786)
C28H41ClN6O

>  <MolWeight> (786)
513.11774

>  <Item Name> (786)
UNC-2025

>  <Catalog Number> (786)
S7576

>  <Synonyms> (786)
N/A

>  <Target> (786)
TAM Receptor

>  <Form> (786)
hydrochloride salt

>  <URL> (786)
http://www.selleckchem.com/products/unc-2025.html

>  <CAS Number> (786)
1429881-91-3

>  <ALogP> (786)
4.96

>  <HBA_Count> (786)
2

>  <HBD_Count> (786)
2

>  <Num_RotatableBonds> (786)
8

>  <Name> (786)
UNC2025.cdx

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/08021710302D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1603    0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (787)
2116

>  <Formula> (787)
C32H34O10

>  <MolWeight> (787)
578.60636

>  <Item Name> (787)
gossypol-Acetic acid 

>  <Catalog Number> (787)
S2303

>  <Synonyms> (787)
Pogosin, AT101

>  <Target> (787)
Dehydrogenase

>  <Form> (787)
Acetate

>  <URL> (787)
http://www.selleckchem.com/products/Gossypol.html

>  <CAS Number> (787)
12542-36-8

>  <ALogP> (787)
6.388

>  <HBA_Count> (787)
3

>  <HBD_Count> (787)
6

>  <Num_RotatableBonds> (787)
5

>  <Name> (787)
Gossypol-a ceticacid.cdx

$$$$
S1096-JNJ26481585.cdx
csChFnd80/08021710302D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (788)
2117

>  <Formula> (788)
C21H28Cl2N6O2

>  <MolWeight> (788)
467.39202

>  <Item Name> (788)
Quisinostat (JNJ-26481585) 2HCl

>  <Catalog Number> (788)
S1096

>  <Synonyms> (788)
N/A

>  <Target> (788)
HDAC

>  <Form> (788)
Dihydrochloride

>  <URL> (788)
http://www.selleckchem.com/products/JNJ-26481585.html

>  <CAS Number> (788)
875320-31-3

>  <ALogP> (788)
2.749

>  <HBA_Count> (788)
3

>  <HBD_Count> (788)
2

>  <Num_RotatableBonds> (788)
6

>  <Name> (788)
S1096-JNJ26481585.cdx

$$$$
ONC201.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17  9  1  0  0  0  0
  6 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  4  2  0  0  0  0
M  END
>  <Mol_ID> (789)
2118

>  <Formula> (789)
C24H26N4O

>  <MolWeight> (789)
386.48944

>  <Item Name> (789)
TIC10

>  <Catalog Number> (789)
S7963

>  <Synonyms> (789)
N/A

>  <Target> (789)
Akt

>  <Form> (789)
Free Base

>  <URL> (789)
http://www.selleck.cn/products/tic-10.html

>  <CAS Number> (789)
1616632-77-9

>  <ALogP> (789)
3.212

>  <HBA_Count> (789)
2

>  <HBD_Count> (789)
0

>  <Num_RotatableBonds> (789)
4

>  <Name> (789)
ONC201.cdx

$$$$
Akti-1.cdx
csChFnd80/08021710302D

 42 49  0  0  0  0  0  0  0  0999 V2000
    7.0041    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6868    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8331    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9025    3.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9657    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8963    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6984    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6351    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2558    6.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 37 42  2  0  0  0  0
M  END
>  <Mol_ID> (790)
2119

>  <Formula> (790)
C34H29N7O

>  <MolWeight> (790)
551.64036

>  <Item Name> (790)
Akti-1/2

>  <Catalog Number> (790)
S7776

>  <Synonyms> (790)
N/A

>  <Target> (790)
Akt

>  <Form> (790)
Free Base

>  <URL> (790)
http://www.selleck.cn/products/akti-1-2.html

>  <CAS Number> (790)
612847-09-3

>  <ALogP> (790)
5.466

>  <HBA_Count> (790)
4

>  <HBD_Count> (790)
2

>  <Num_RotatableBonds> (790)
5

>  <Name> (790)
Akti-1.cdx

$$$$
AMG319.cdx
csChFnd80/08021710302D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  8 24  1  0  0  0  0
 11  2  1  0  0  0  0
 11 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (791)
2122

>  <Formula> (791)
C21H16FN7

>  <MolWeight> (791)
385.3970432

>  <Item Name> (791)
AMG319

>  <Catalog Number> (791)
S7813

>  <Synonyms> (791)
N/A

>  <Target> (791)
PI3K

>  <Form> (791)
Free Base

>  <URL> (791)
http://www.selleckchem.com/products/amg319.html

>  <CAS Number> (791)
1608125-21-8

>  <ALogP> (791)
3.691

>  <HBA_Count> (791)
5

>  <HBD_Count> (791)
2

>  <Num_RotatableBonds> (791)
4

>  <Name> (791)
AMG319.cdx

$$$$
ODM-201.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4234    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397    2.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    3.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    4.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8841    4.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7069    5.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0993    5.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7993    4.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1687    4.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3150    6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0361    6.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5275    6.9682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.7399    6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5275    8.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1375    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223    6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  3  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 27  2  0  0  0  0
 16 28  1  6  0  0  0
M  END
>  <Mol_ID> (792)
2123

>  <Formula> (792)
C19H19ClN6O2

>  <MolWeight> (792)
398.84616

>  <Item Name> (792)
ODM-201

>  <Catalog Number> (792)
S7559

>  <Synonyms> (792)
BAY-1841788

>  <Target> (792)
Androgen Receptor

>  <Form> (792)
Free Base

>  <URL> (792)
http://www.selleckchem.com/products/odm-201.html

>  <CAS Number> (792)
1297538-32-9

>  <ALogP> (792)
3.034

>  <HBA_Count> (792)
3

>  <HBD_Count> (792)
3

>  <Num_RotatableBonds> (792)
6

>  <Name> (792)
ODM-201.cdx

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/08021710302D

 49 49  0  0  0  0  0  0  0  0999 V2000
    5.6757    6.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0331    6.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    4.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    4.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    6.0928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8908    6.8363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7200    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    2.4843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6603    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8311    3.7536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9067    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206    6.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    8.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    3.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    6.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    2.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9473    4.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5276    2.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    8.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    7.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9682    5.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876    8.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    8.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    8.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   10.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   10.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    4.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3445    5.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9171    5.5050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    3.4065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    6.2045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5560    4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3445    6.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 29  1  1  0  0  0  0
  6  2  1  0  0  0  0
 19  2  2  0  0  0  0
  3  7  1  0  0  0  0
  5  3  1  0  0  0  0
 18  3  2  0  0  0  0
  4  6  1  0  0  0  0
  8  4  1  0  0  0  0
 16  5  1  0  0  0  0
  6 21  1  6  0  0  0
  7 30  1  1  0  0  0
  9  8  1  0  0  0  0
 22  8  2  0  0  0  0
 10  9  1  0  0  0  0
  9 13  1  1  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  1  0  0  0  0
 17 13  1  0  0  0  0
 14 27  1  0  0  0  0
 20 14  2  0  0  0  0
 28 14  1  0  0  0  0
 25 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 33  1  1  0  0  0
 26 17  2  0  0  0  0
 31 17  1  0  0  0  0
 32 21  1  0  0  0  0
 27 34  1  0  0  0  0
 35 30  1  0  0  0  0
 36 30  1  0  0  0  0
 37 32  2  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 34 39  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  2  0  0  0  0
 40 42  2  0  0  0  0
 42 41  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  2  0  0  0  0
M  END
>  <Mol_ID> (793)
2125

>  <Formula> (793)
C29H41F3N8O9

>  <MolWeight> (793)
702.6792496

>  <Item Name> (793)
Cilengitide (EMD 121974, NSC 707544)

>  <Catalog Number> (793)
S7077

>  <Synonyms> (793)
EMD 121974, NSC 707544

>  <Target> (793)
Integrin

>  <Form> (793)
Trifluoroacetate

>  <URL> (793)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

>  <CAS Number> (793)
188968-51-6

>  <ALogP> (793)
-0.565

>  <HBA_Count> (793)
7

>  <HBD_Count> (793)
6

>  <Num_RotatableBonds> (793)
11

>  <Name> (793)
Cilengitide (EMD 121974).cdx

$$$$
KC7F2.cdx
csChFnd80/08021710302D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <Mol_ID> (794)
2126

>  <Formula> (794)
C16H16Cl4N2O4S4

>  <MolWeight> (794)
570.38124

>  <Item Name> (794)
KC7F2

>  <Catalog Number> (794)
S7946

>  <Synonyms> (794)
N/A

>  <Target> (794)
HIF

>  <Form> (794)
Free Base

>  <URL> (794)
http://www.selleckchem.com/products/kc7f2.html

>  <CAS Number> (794)
927822-86-4

>  <ALogP> (794)
5.162

>  <HBA_Count> (794)
4

>  <HBD_Count> (794)
2

>  <Num_RotatableBonds> (794)
11

>  <Name> (794)
KC7F2.cdx

$$$$
BBI608(Napabucasin.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
  7 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (795)
2129

>  <Formula> (795)
C14H8O4

>  <MolWeight> (795)
240.21092

>  <Item Name> (795)
Napabucasin (BBI608)

>  <Catalog Number> (795)
S7977

>  <Synonyms> (795)
N/A

>  <Target> (795)
STAT

>  <Form> (795)
Free Base

>  <URL> (795)
http://www.selleckchem.com/products/napabucasin-bbi608.html

>  <CAS Number> (795)
83280-65-3

>  <ALogP> (795)
2.234

>  <HBA_Count> (795)
4

>  <HBD_Count> (795)
0

>  <Num_RotatableBonds> (795)
1

>  <Name> (795)
BBI608(Napabucasin.cdx

$$$$
STF-31.cdx
csChFnd80/08021710302D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.9879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9708    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7708    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 18 29  2  0  0  0  0
 18 30  2  0  0  0  0
M  END
>  <Mol_ID> (796)
2130

>  <Formula> (796)
C23H25N3O3S

>  <MolWeight> (796)
423.5279

>  <Item Name> (796)
STF-31

>  <Catalog Number> (796)
S7931

>  <Synonyms> (796)
N/A

>  <Target> (796)
GLUT1

>  <Form> (796)
Free Base

>  <URL> (796)
http://www.selleckchem.com/products/stf-31.html

>  <CAS Number> (796)
724741-75-7

>  <ALogP> (796)
3.359

>  <HBA_Count> (796)
4

>  <HBD_Count> (796)
2

>  <Num_RotatableBonds> (796)
7

>  <Name> (796)
STF-31.cdx

$$$$
PFI-4.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    1.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157    3.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 12  1  0  0  0  0
  8 28  2  0  0  0  0
M  END
>  <Mol_ID> (797)
2131

>  <Formula> (797)
C21H24N4O3

>  <MolWeight> (797)
380.44026

>  <Item Name> (797)
PFI-4

>  <Catalog Number> (797)
S7906

>  <Synonyms> (797)
N/A

>  <Target> (797)
Epigenetic Reader Domain

>  <Form> (797)
Free Base

>  <URL> (797)
http://www.selleckchem.com/products/pfi-4.html

>  <CAS Number> (797)
900305-37-5

>  <ALogP> (797)
2.496

>  <HBA_Count> (797)
3

>  <HBD_Count> (797)
1

>  <Num_RotatableBonds> (797)
4

>  <Name> (797)
PFI-4.cdx

$$$$
RG7112 (RO5045337).cdx
csChFnd80/08021710302D

 49 53  0  0  0  0  0  0  0  0999 V2000
    4.5226    5.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5226    4.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8541    3.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    5.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9649    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    8.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    8.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    6.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9649    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6624    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    7.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    8.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    7.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    6.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561    6.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3887    8.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    9.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825    8.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534    8.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845    9.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5491   10.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9803   11.4027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3449   11.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467   12.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9138   10.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  1  0  0  0
  1 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 28  1  6  0  0  0
  2 29  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
M  END
>  <Mol_ID> (798)
2133

>  <Formula> (798)
C38H48Cl2N4O4S

>  <MolWeight> (798)
727.78312

>  <Item Name> (798)
RG7112 (RO5045337)

>  <Catalog Number> (798)
S7030

>  <Synonyms> (798)
RO5045337

>  <Target> (798)
Mdm2

>  <Form> (798)
Free Base

>  <URL> (798)
http://www.selleckchem.com/products/rg-7112.html

>  <CAS Number> (798)
939981-39-2

>  <ALogP> (798)
7.622

>  <HBA_Count> (798)
5

>  <HBD_Count> (798)
0

>  <Num_RotatableBonds> (798)
10

>  <Name> (798)
RG7112 (RO5045337).cdx

$$$$
BMS-599626 (AC480).cdx
csChFnd80/08021710302D

 39 44  0  0  0  0  0  0  0  0999 V2000
   10.5349    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349    2.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    2.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    4.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    4.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    6.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    6.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    9.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5349    7.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    8.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1431   10.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5077   10.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4445    9.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139    9.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2465   11.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3098   12.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   11.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7409   13.5206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (799)
2136

>  <Formula> (799)
C27H27FN8O3

>  <MolWeight> (799)
530.5534832

>  <Item Name> (799)
AC480 (BMS-599626)

>  <Catalog Number> (799)
S1056

>  <Synonyms> (799)
N/A

>  <Target> (799)
HER2

>  <Form> (799)
Free Base

>  <URL> (799)
http://www.selleckchem.com/products/BMS-599626.html

>  <CAS Number> (799)
714971-09-2

>  <ALogP> (799)
3.726

>  <HBA_Count> (799)
6

>  <HBD_Count> (799)
3

>  <Num_RotatableBonds> (799)
8

>  <Name> (799)
BMS-599626 (AC480).cdx

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/08021710302D

 41 46  0  0  0  0  0  0  0  0999 V2000
    6.0519    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    1.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350    2.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2376    5.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025    5.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5354    4.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4039    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8372    8.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9010    9.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314    9.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981    7.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3329   10.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7024   11.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1358   12.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996   13.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300   13.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6314   14.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    7.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    8.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2337    9.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975   11.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   10.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    9.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    8.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <Mol_ID> (800)
2137

>  <Formula> (800)
C31H34F2N6O2

>  <MolWeight> (800)
560.6374664

>  <Item Name> (800)
Entrectinib (RXDX-101)

>  <Catalog Number> (800)
S7998

>  <Synonyms> (800)
NMS-E628

>  <Target> (800)
Trk receptor

>  <Form> (800)
Free Base

>  <URL> (800)
http://www.selleckchem.com/products/entrectinib-rxdx-101.html

>  <CAS Number> (800)
1108743-60-7

>  <ALogP> (800)
4.952

>  <HBA_Count> (800)
3

>  <HBD_Count> (800)
3

>  <Num_RotatableBonds> (800)
7

>  <Name> (800)
Entrectinib (RXDX-101, NMS-E628).cdx

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 14  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
 17 33  1  0  0  0  0
M  END
>  <Mol_ID> (801)
2139

>  <Formula> (801)
C21H18FN5O5S

>  <MolWeight> (801)
471.4615232

>  <Item Name> (801)
RO5126766 (CH5126766)

>  <Catalog Number> (801)
S7170

>  <Synonyms> (801)
N/A

>  <Target> (801)
Raf

>  <Form> (801)
Free Base

>  <URL> (801)
http://www.selleckchem.com/products/ro5126766-ch5126766.html

>  <CAS Number> (801)
946128-88-7

>  <ALogP> (801)
2.473

>  <HBA_Count> (801)
8

>  <HBD_Count> (801)
2

>  <Num_RotatableBonds> (801)
7

>  <Name> (801)
CH5126766 (RO5126766).cdx

$$$$
ABC294640.cdx
csChFnd80/08021710302D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.3837    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    0.9362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3554    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    3.8854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8961    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    3.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4322    2.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744    2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1267    2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1167    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7543    4.9557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020    5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4121    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (802)
2140

>  <Formula> (802)
C23H25ClN2O

>  <MolWeight> (802)
380.9104

>  <Item Name> (802)
ABC294640

>  <Catalog Number> (802)
S7174

>  <Synonyms> (802)
N/A

>  <Target> (802)
S1P Receptor

>  <Form> (802)
Free Base

>  <URL> (802)
http://www.selleckchem.com/products/abc294640.html

>  <CAS Number> (802)
915385-81-8

>  <ALogP> (802)
4.265

>  <HBA_Count> (802)
2

>  <HBD_Count> (802)
1

>  <Num_RotatableBonds> (802)
4

>  <Name> (802)
ABC294640.cdx

$$$$
Spautin-1.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (803)
2141

>  <Formula> (803)
C15H11F2N3

>  <MolWeight> (803)
271.2647464

>  <Item Name> (803)
Spautin-1

>  <Catalog Number> (803)
S7888

>  <Synonyms> (803)
N/A

>  <Target> (803)
Autophagy

>  <Form> (803)
Free Base

>  <URL> (803)
http://www.selleckchem.com/products/spautin-1.html

>  <CAS Number> (803)
1262888-28-7

>  <ALogP> (803)
3.73

>  <HBA_Count> (803)
2

>  <HBD_Count> (803)
1

>  <Num_RotatableBonds> (803)
3

>  <Name> (803)
Spautin-1.cdx

$$$$
DASA-58.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.0666    3.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638    2.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6436    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    2.3533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5893    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241    4.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.9943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2668    2.0116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6135    3.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6193    1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3633    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3389    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9572    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5998    2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9294    3.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    3.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
  8 24  2  0  0  0  0
 11 25  2  0  0  0  0
 22 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 16  1  0  0  0  0
M  END
>  <Mol_ID> (804)
2143

>  <Formula> (804)
C19H23N3O6S2

>  <MolWeight> (804)
453.53242

>  <Item Name> (804)
DASA-58

>  <Catalog Number> (804)
S7928

>  <Synonyms> (804)
N/A

>  <Target> (804)
Others

>  <Form> (804)
Free Base

>  <URL> (804)
http://www.selleckchem.com/products/dasa-58.html

>  <CAS Number> (804)
1203494-49-8

>  <ALogP> (804)
0.632

>  <HBA_Count> (804)
6

>  <HBD_Count> (804)
1

>  <Num_RotatableBonds> (804)
4

>  <Name> (804)
DASA-58.cdx

$$$$
FIIN-2.cdx
csChFnd80/08021710302D

 47 52  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
  8 38  2  0  0  0  0
 25 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 25  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (805)
2146

>  <Formula> (805)
C35H38N8O4

>  <MolWeight> (805)
634.72742

>  <Item Name> (805)
FIIN-2

>  <Catalog Number> (805)
S7714

>  <Synonyms> (805)
N/A

>  <Target> (805)
FGFR

>  <Form> (805)
Free Base

>  <URL> (805)
http://www.selleckchem.com/products/fiin-2.html

>  <CAS Number> (805)
1633044-56-0

>  <ALogP> (805)
5.007

>  <HBA_Count> (805)
6

>  <HBD_Count> (805)
2

>  <Num_RotatableBonds> (805)
10

>  <Name> (805)
FIIN-2.cdx

$$$$
flavopiridol.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (806)
2151

>  <Formula> (806)
C21H20ClNO5

>  <MolWeight> (806)
401.8402

>  <Item Name> (806)
Flavopiridol

>  <Catalog Number> (806)
S1230

>  <Synonyms> (806)
Alvocidib

>  <Target> (806)
CDK

>  <Form> (806)
free base

>  <URL> (806)
http://selleckchem.com/products/Flavopiridol.html

>  <CAS Number> (806)
146426-40-6

>  <ALogP> (806)
3.108

>  <HBA_Count> (806)
2

>  <HBD_Count> (806)
3

>  <Num_RotatableBonds> (806)
2

>  <Name> (806)
flavopiridol.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.6331   14.1975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206   14.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.9999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   18.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   17.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   10.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9640    8.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 36  1  0  0  0  0
 33 40  1  6  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 47 52  1  1  0  0  0
 51 53  1  0  0  0  0
 51 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  1  0  0  0
 28 69  1  0  0  0  0
 69 71  2  0  0  0  0
M  END
>  <Mol_ID> (807)
2161

>  <Formula> (807)
C53H84NO14P

>  <MolWeight> (807)
990.206121

>  <Item Name> (807)
Deforolimus (MK-8669) 

>  <Catalog Number> (807)
S1022

>  <Synonyms> (807)
AP23573, MK-8669

>  <Target> (807)
mTOR

>  <Form> (807)
Free Base

>  <URL> (807)
http://www.selleckchem.com/products/Deforolimus.html

>  <CAS Number> (807)
572924-54-0

>  <ALogP> (807)
6.303

>  <HBA_Count> (807)
12

>  <HBD_Count> (807)
1

>  <Num_RotatableBonds> (807)
8

$$$$
Leucovorin Calcium.cdx
csChFnd80/08021710302D

 40 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.1765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8624    6.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    8.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    8.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    8.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   10.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870   10.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994   11.0813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4243    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    8.9813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5746   11.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416   11.7805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   11.0184    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (808)
2168

>  <Formula> (808)
C20H31CaN7O12

>  <MolWeight> (808)
601.57784

>  <Item Name> (808)
Leucovorin Calcium Pentahydrate

>  <Catalog Number> (808)
S1236

>  <Synonyms> (808)
Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (808)
Others

>  <Form> (808)
Calcium salt & 5hydrate

>  <URL> (808)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

>  <CAS Number> (808)
6035-45-6

>  <ALogP> (808)
-5.597

>  <HBA_Count> (808)
4

>  <HBD_Count> (808)
5

>  <Num_RotatableBonds> (808)
9

>  <Name> (808)
Leucovorin Calcium.cdx

$$$$
SAR131675.cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2773    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    3.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    7.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    7.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    7.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    3.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    1.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (809)
2174

>  <Formula> (809)
C18H22N4O4

>  <MolWeight> (809)
358.39168

>  <Item Name> (809)
SAR131675

>  <Catalog Number> (809)
S2842

>  <Synonyms> (809)
N/A

>  <Target> (809)
VEGFR

>  <Form> (809)
Free Base

>  <URL> (809)
http://www.selleckchem.com/products/sar131675.html

>  <CAS Number> (809)
N/A

>  <ALogP> (809)
0.769

>  <HBA_Count> (809)
4

>  <HBD_Count> (809)
2

>  <Num_RotatableBonds> (809)
6

>  <Name> (809)
SAR131675.cdx

$$$$
untitled.cdx
csChFnd80/08021710302D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (810)
2177

>  <Formula> (810)
C21H46NO4P

>  <MolWeight> (810)
407.568001

>  <Item Name> (810)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (810)
S3056

>  <Synonyms> (810)
N/A

>  <Target> (810)
Akt

>  <Form> (810)
Free Base

>  <URL> (810)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (810)
58066-85-6

>  <ALogP> (810)
3.722

>  <HBA_Count> (810)
2

>  <HBD_Count> (810)
0

>  <Num_RotatableBonds> (810)
20

>  <Name> (810)
untitled.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/08021710302D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (811)
2179

>  <Formula> (811)
C7H16ClN5O4

>  <MolWeight> (811)
269.68604

>  <Item Name> (811)
L-NAME HCl

>  <Catalog Number> (811)
S2877

>  <Synonyms> (811)
N/A

>  <Target> (811)
NOS

>  <Form> (811)
Hydrochloride

>  <URL> (811)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (811)
51298-62-5

>  <ALogP> (811)
1.463

>  <HBA_Count> (811)
2

>  <HBD_Count> (811)
3

>  <Num_RotatableBonds> (811)
9

>  <Name> (811)
L-NAME HCl.cdx

$$$$

csChFnd80/08021710302D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -9.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -6.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (812)
2196

>  <Formula> (812)
C20H19N5Na2O6

>  <MolWeight> (812)
471.3743

>  <Item Name> (812)
Pemetrexed

>  <Catalog Number> (812)
S1135

>  <Synonyms> (812)
LY-231514

>  <Target> (812)
DHFR, DNA/RNA Synthesis

>  <Form> (812)
Disodium salt

>  <URL> (812)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

>  <CAS Number> (812)
150399-23-8

>  <ALogP> (812)
-1.804

>  <HBA_Count> (812)
3

>  <HBD_Count> (812)
4

>  <Num_RotatableBonds> (812)
9

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/08021710302D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (813)
2197

>  <Formula> (813)
C9H12ClF2N3O4

>  <MolWeight> (813)
299.6590864

>  <Item Name> (813)
Gemcitabine HCl (Gemzar)

>  <Catalog Number> (813)
S1149

>  <Synonyms> (813)
Gemzar

>  <Target> (813)
DNA/RNA Synthesis

>  <Form> (813)
Hydrochloride

>  <URL> (813)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

>  <CAS Number> (813)
122111-03-9

>  <ALogP> (813)
-1.012

>  <HBA_Count> (813)
3

>  <HBD_Count> (813)
3

>  <Num_RotatableBonds> (813)
2

>  <Name> (813)
Gemcitabine hydrochloride.cdx

$$$$
Carboplatin.cdx
csChFnd80/08021710302D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (814)
2198

>  <Formula> (814)
C6H12N2O4Pt

>  <MolWeight> (814)
371.24848

>  <Item Name> (814)
Carboplatin

>  <Catalog Number> (814)
S1215

>  <Synonyms> (814)
Paraplatin

>  <Target> (814)
DNA/RNA Synthesis

>  <Form> (814)
Free Base

>  <URL> (814)
http://www.selleckchem.com/products/Carboplatin.html

>  <CAS Number> (814)
41575-94-4

>  <ALogP> (814)
-3

>  <HBA_Count> (814)
0

>  <HBD_Count> (814)
0

>  <Num_RotatableBonds> (814)
2

>  <Name> (814)
Carboplatin.cdx

$$$$
S1037.cdx
csChFnd80/08021710302D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (815)
2199

>  <Formula> (815)
C25H52NO4P

>  <MolWeight> (815)
461.658441

>  <Item Name> (815)
Perifosine (KRX-0401)

>  <Catalog Number> (815)
S1037

>  <Synonyms> (815)
NSC639966

>  <Target> (815)
Akt

>  <Form> (815)
Free Base

>  <URL> (815)
http://www.selleckchem.com/products/Perifosine.html

>  <CAS Number> (815)
157716-52-4

>  <ALogP> (815)
4.607

>  <HBA_Count> (815)
2

>  <HBD_Count> (815)
0

>  <Num_RotatableBonds> (815)
20

>  <Name> (815)
S1037.cdx

$$$$
P529.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    7.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244    3.6415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5244    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244    4.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (816)
2211

>  <Formula> (816)
C24H22O6

>  <MolWeight> (816)
406.42788

>  <Item Name> (816)
Palomid 529

>  <Catalog Number> (816)
S2238

>  <Synonyms> (816)
P529

>  <Target> (816)
mTOR

>  <Form> (816)
Free Base

>  <URL> (816)
http://www.selleckchem.com/products/Palomid-529-P529.html

>  <CAS Number> (816)
914913-88-5

>  <ALogP> (816)
4.257

>  <HBA_Count> (816)
5

>  <HBD_Count> (816)
1

>  <Num_RotatableBonds> (816)
6

>  <Name> (816)
P529.cdx

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/08021710302D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (817)
2214

>  <Formula> (817)
C9H13N3O5

>  <MolWeight> (817)
243.21662

>  <Item Name> (817)
Cytarabine

>  <Catalog Number> (817)
S1648

>  <Synonyms> (817)
N/A

>  <Target> (817)
Others

>  <Form> (817)
Free Base

>  <URL> (817)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

>  <CAS Number> (817)
147-94-4

>  <ALogP> (817)
-2.396

>  <HBA_Count> (817)
3

>  <HBD_Count> (817)
4

>  <Num_RotatableBonds> (817)
2

>  <Name> (817)
DEPOCYT (cytarabine).cdx

$$$$
Metformin hydrochloride.cdx
csChFnd80/08021710302D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (818)
2216

>  <Formula> (818)
C4H12ClN5

>  <MolWeight> (818)
165.62458

>  <Item Name> (818)
Metformin hydrochloride (Glucophage)

>  <Catalog Number> (818)
S1950

>  <Synonyms> (818)
Glucophage, Riomet, Diabex

>  <Target> (818)
Others

>  <Form> (818)
Hydrochloride

>  <URL> (818)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

>  <CAS Number> (818)
1115-70-4

>  <ALogP> (818)
-0.36

>  <HBA_Count> (818)
0

>  <HBD_Count> (818)
2

>  <Num_RotatableBonds> (818)
3

>  <Name> (818)
Metformin hydrochloride.cdx

$$$$
Sodium butyrate.cdx
csChFnd80/08021710302D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (819)
2219

>  <Formula> (819)
C4H7NaO2

>  <MolWeight> (819)
110.08695

>  <Item Name> (819)
Sodium butyrate

>  <Catalog Number> (819)
S1999

>  <Synonyms> (819)
Butyric acid sodium salt

>  <Target> (819)
HDAC

>  <Form> (819)
Sodium Salt

>  <URL> (819)
http://www.selleckchem.com/products/Sodium-butyrate.html

>  <CAS Number> (819)
156-54-7

>  <ALogP> (819)
-0.556

>  <HBA_Count> (819)
0

>  <HBD_Count> (819)
0

>  <Num_RotatableBonds> (819)
2

>  <Name> (819)
Sodium butyrate.cdx

$$$$
Tanshinone I.cdx
csChFnd80/08021710302D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (820)
2222

>  <Formula> (820)
C18H12O3

>  <MolWeight> (820)
276.28608

>  <Item Name> (820)
Tanshinone I

>  <Catalog Number> (820)
S2364

>  <Synonyms> (820)
N/A

>  <Target> (820)
Others

>  <Form> (820)
Free Base

>  <URL> (820)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (820)
568-73-0

>  <ALogP> (820)
4.084

>  <HBA_Count> (820)
3

>  <HBD_Count> (820)
0

>  <Num_RotatableBonds> (820)
0

>  <Name> (820)
Tanshinone I.cdx

$$$$
Neratinib.cdx
csChFnd80/08021710302D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 11 40  3  0  0  0  0
M  END
>  <Mol_ID> (821)
2227

>  <Formula> (821)
C30H29ClN6O3

>  <MolWeight> (821)
557.04266

>  <Item Name> (821)
Neratinib (HKI-272)

>  <Catalog Number> (821)
S2150

>  <Synonyms> (821)
N/A

>  <Target> (821)
HER2, EGFR

>  <Form> (821)
Free Base

>  <URL> (821)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

>  <CAS Number> (821)
698387-09-6

>  <ALogP> (821)
4.881

>  <HBA_Count> (821)
5

>  <HBD_Count> (821)
2

>  <Num_RotatableBonds> (821)
11

>  <Name> (821)
Neratinib.cdx

$$$$
SB743921.cdx
csChFnd80/08021710302D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6468    4.4649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 11  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (822)
2229

>  <Formula> (822)
C31H34Cl2N2O3

>  <MolWeight> (822)
553.51926

>  <Item Name> (822)
SB 743921HCl

>  <Catalog Number> (822)
S2182

>  <Synonyms> (822)
N/A

>  <Target> (822)
Kinesin

>  <Form> (822)
Hydrochloride

>  <URL> (822)
http://www.selleckchem.com/products/SB-743921.html

>  <CAS Number> (822)
940929-33-9

>  <ALogP> (822)
6.536

>  <HBA_Count> (822)
3

>  <HBD_Count> (822)
1

>  <Num_RotatableBonds> (822)
9

>  <Name> (822)
SB743921.cdx

$$$$
dihydroartemisinin.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (823)
2230

>  <Formula> (823)
C15H24O5

>  <MolWeight> (823)
284.34806

>  <Item Name> (823)
Dihydroartemisinin (DHA)

>  <Catalog Number> (823)
S2290

>  <Synonyms> (823)
N/A

>  <Target> (823)
Others

>  <Form> (823)
Free Base

>  <URL> (823)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

>  <CAS Number> (823)
71939-50-9

>  <ALogP> (823)
1.621

>  <HBA_Count> (823)
4

>  <HBD_Count> (823)
0

>  <Num_RotatableBonds> (823)
0

>  <Name> (823)
dihydroartemisinin.cdx

$$$$
Limonin.cdx
csChFnd80/08021710302D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8962    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    5.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    9.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (824)
2232

>  <Formula> (824)
C26H30O8

>  <MolWeight> (824)
470.5116

>  <Item Name> (824)
Limonin

>  <Catalog Number> (824)
S2319

>  <Synonyms> (824)
N/A

>  <Target> (824)
Others

>  <Form> (824)
Free Base

>  <URL> (824)
http://www.selleckchem.com/products/Limonin.html

>  <CAS Number> (824)
1180-71-8

>  <ALogP> (824)
1.447

>  <HBA_Count> (824)
8

>  <HBD_Count> (824)
0

>  <Num_RotatableBonds> (824)
1

>  <Name> (824)
Limonin.cdx

$$$$
Oridonin.cdx
csChFnd80/08021710302D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (825)
2233

>  <Formula> (825)
C20H28O6

>  <MolWeight> (825)
364.43272

>  <Item Name> (825)
Oridonin (Isodonol)

>  <Catalog Number> (825)
S2335

>  <Synonyms> (825)
Isodonol

>  <Target> (825)
Others

>  <Form> (825)
Free Base

>  <URL> (825)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (825)
28957-04-2

>  <ALogP> (825)
0.2

>  <HBA_Count> (825)
2

>  <HBD_Count> (825)
3

>  <Num_RotatableBonds> (825)
0

>  <Name> (825)
Oridonin.cdx

$$$$
Dihydromyricetin.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (826)
2234

>  <Formula> (826)
C15H12O8

>  <MolWeight> (826)
320.25098

>  <Item Name> (826)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (826)
S2399

>  <Synonyms> (826)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (826)
Others

>  <Form> (826)
Free Base

>  <URL> (826)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (826)
27200-12-0

>  <ALogP> (826)
1.237

>  <HBA_Count> (826)
2

>  <HBD_Count> (826)
6

>  <Num_RotatableBonds> (826)
1

>  <Name> (826)
Dihydromyricetin.cdx

$$$$
GSK1070916.cdx
csChFnd80/08021710302D

 38 42  0  0  0  0  0  0  0  0999 V2000
    8.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8093    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    3.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    5.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (827)
2247

>  <Formula> (827)
C30H33N7O

>  <MolWeight> (827)
507.62932

>  <Item Name> (827)
GSK1070916

>  <Catalog Number> (827)
S2740

>  <Synonyms> (827)
N/A

>  <Target> (827)
Aurora Kinase

>  <Form> (827)
Free Base

>  <URL> (827)
http://www.selleckchem.com/products/gsk1070916.html

>  <CAS Number> (827)
942918-07-2

>  <ALogP> (827)
4.841

>  <HBA_Count> (827)
3

>  <HBD_Count> (827)
2

>  <Num_RotatableBonds> (827)
7

>  <Name> (827)
GSK1070916.cdx

$$$$
Calcium levofolinate.cdx
csChFnd80/08021710302D

 35 36  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    7.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (828)
2248

>  <Formula> (828)
C20H21CaN7O7

>  <MolWeight> (828)
511.50144

>  <Item Name> (828)
Calcium levofolinate (Calcium Folinate)

>  <Catalog Number> (828)
S2588

>  <Synonyms> (828)
N/A

>  <Form> (828)
Calcium salt

>  <URL> (828)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (828)
80433-71-2

>  <ALogP> (828)
-4.561

>  <HBA_Count> (828)
4

>  <HBD_Count> (828)
5

>  <Num_RotatableBonds> (828)
9

>  <Name> (828)
Calcium levofolinate.cdx

$$$$
Pirarubicin.cdx
csChFnd80/08021710302D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (829)
2261

>  <Formula> (829)
C32H37NO12

>  <MolWeight> (829)
627.63568

>  <Item Name> (829)
Pirarubicin

>  <Catalog Number> (829)
S1393

>  <Synonyms> (829)
N/A

>  <Target> (829)
Topoisomerase

>  <Form> (829)
Free Base

>  <URL> (829)
http://www.selleckchem.com/products/Pirarubicin.html

>  <CAS Number> (829)
72496-41-4

>  <ALogP> (829)
1.091

>  <HBA_Count> (829)
8

>  <HBD_Count> (829)
4

>  <Num_RotatableBonds> (829)
7

>  <Name> (829)
Pirarubicin.cdx

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/08021710302D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5082    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    3.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    5.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    9.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (830)
2265

>  <Formula> (830)
C20H28N4O4

>  <MolWeight> (830)
388.46072

>  <Item Name> (830)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (830)
S7157

>  <Synonyms> (830)
Galardin, Ilomastat

>  <Target> (830)
MMP

>  <Form> (830)
Free Base

>  <URL> (830)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (830)
142880-36-2

>  <ALogP> (830)
1.624

>  <HBA_Count> (830)
3

>  <HBD_Count> (830)
4

>  <Num_RotatableBonds> (830)
9

>  <Name> (830)
GM6001 (galardin, ilomastat).cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/08021710302D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    7.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7269    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3244    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5335    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (831)
2279

>  <Formula> (831)
C18H19Na2O8P

>  <MolWeight> (831)
440.291961

>  <Item Name> (831)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (831)
S7204

>  <Synonyms> (831)
N/A

>  <Target> (831)
Microtubule Associated

>  <Form> (831)
Disodium salt

>  <URL> (831)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (831)
168555-66-6

>  <ALogP> (831)
1.077

>  <HBA_Count> (831)
5

>  <HBD_Count> (831)
0

>  <Num_RotatableBonds> (831)
8

>  <Name> (831)
Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/08021710302D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.3845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   10.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   11.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    8.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   10.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   10.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    3.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (832)
2280

>  <Formula> (832)
C26H27N5O5S2

>  <MolWeight> (832)
553.65308

>  <Item Name> (832)
Ro 31-8220 Mesylate

>  <Catalog Number> (832)
S7207

>  <Synonyms> (832)
Bisindolylmaleimide IX Mesylate

>  <Target> (832)
PKC

>  <Form> (832)
Mesylate

>  <URL> (832)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (832)
138489-18-6

>  <ALogP> (832)
3.452

>  <HBA_Count> (832)
2

>  <HBD_Count> (832)
2

>  <Num_RotatableBonds> (832)
7

>  <Name> (832)
Ro 31-8220 mesylate.cdx

$$$$
Bardoxolone Methyl.cdx
csChFnd80/08021710302D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (833)
2281

>  <Formula> (833)
C32H43NO4

>  <MolWeight> (833)
505.68812

>  <Item Name> (833)
Bardoxolone Methyl

>  <Catalog Number> (833)
S8078

>  <Synonyms> (833)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (833)
I¦ÊB/IKK

>  <Form> (833)
Free Base

>  <URL> (833)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (833)
218600-53-4

>  <ALogP> (833)
5.798

>  <HBA_Count> (833)
4

>  <HBD_Count> (833)
0

>  <Num_RotatableBonds> (833)
2

>  <Name> (833)
Bardoxolone Methyl.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (834)
2282

>  <Formula> (834)
C24H27Cl2N5O

>  <MolWeight> (834)
472.41008

>  <Item Name> (834)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (834)
S7306

>  <Synonyms> (834)
BML-275,Compound C

>  <Target> (834)
AMPK

>  <Form> (834)
Dihydrochloride

>  <URL> (834)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (834)
1219168-18-9

>  <ALogP> (834)
3.792

>  <HBA_Count> (834)
4

>  <HBD_Count> (834)
0

>  <Num_RotatableBonds> (834)
6

>  <Name> (834)
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx

$$$$
AZ191.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    8.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    7.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    7.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686    8.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075    3.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4769    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (835)
2287

>  <Formula> (835)
C24H27N7O

>  <MolWeight> (835)
429.51748

>  <Item Name> (835)
AZ191

>  <Catalog Number> (835)
S7338

>  <Synonyms> (835)
N/A

>  <Target> (835)
DYRK

>  <Form> (835)
Free Base

>  <URL> (835)
http://www.selleckchem.com/products/az191.html

>  <ALogP> (835)
3.521

>  <HBA_Count> (835)
4

>  <HBD_Count> (835)
1

>  <Num_RotatableBonds> (835)
5

>  <Name> (835)
AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/08021710302D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   13.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   12.5830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   13.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (836)
2288

>  <Formula> (836)
C29H40N8O3S

>  <MolWeight> (836)
580.7447

>  <Item Name> (836)
ASP3026

>  <Catalog Number> (836)
S8054

>  <Synonyms> (836)
N/A

>  <Target> (836)
ALK

>  <Form> (836)
Free Base

>  <URL> (836)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (836)
1097917-15-1

>  <ALogP> (836)
4.554

>  <HBA_Count> (836)
6

>  <HBD_Count> (836)
2

>  <Num_RotatableBonds> (836)
9

>  <Name> (836)
ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3189    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6251    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.8179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
M  END
>  <Mol_ID> (837)
2289

>  <Formula> (837)
C25H23ClN6

>  <MolWeight> (837)
442.94332

>  <Item Name> (837)
LDN193189 HCl

>  <Catalog Number> (837)
S7507

>  <Synonyms> (837)
N/A

>  <Target> (837)
TGF-beta/Smad

>  <Form> (837)
Hydrochloride

>  <URL> (837)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (837)
1062368-62-0

>  <ALogP> (837)
3.291

>  <HBA_Count> (837)
3

>  <HBD_Count> (837)
1

>  <Num_RotatableBonds> (837)
3

>  <Name> (837)
LDN193189 HCl.cdx

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08021710302D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (838)
2290

>  <Formula> (838)
C6H9NO5

>  <MolWeight> (838)
175.13936

>  <Item Name> (838)
DMOG

>  <Catalog Number> (838)
S7483

>  <Synonyms> (838)
Dimethyloxalylglycine

>  <Target> (838)
Hydroxylase

>  <Form> (838)
Free Base

>  <URL> (838)
http://www.selleckchem.com/products/dmog.html

>  <CAS Number> (838)
89464-63-1

>  <ALogP> (838)
-0.918

>  <HBA_Count> (838)
5

>  <HBD_Count> (838)
1

>  <Num_RotatableBonds> (838)
5

>  <Name> (838)
Dimethyloxalylglycine (DMOG).cdx

$$$$
BMS863233.cdx
csChFnd80/08021710302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9699    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    6.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    5.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    4.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    6.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    2.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5128    0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.0892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13  4  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 12  1  0  0  0  0
 16 11  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (839)
2293

>  <Formula> (839)
C14H13Cl2N3O2

>  <MolWeight> (839)
326.17792

>  <Item Name> (839)
XL413 (BMS-863233)

>  <Catalog Number> (839)
S7547

>  <Synonyms> (839)
N/A

>  <Target> (839)
CDK

>  <Form> (839)
Hydrochloride

>  <URL> (839)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (839)
1169562-71-3

>  <ALogP> (839)
2.537

>  <HBA_Count> (839)
3

>  <HBD_Count> (839)
2

>  <Num_RotatableBonds> (839)
1

>  <Name> (839)
BMS863233.cdx

$$$$
NMS-P937.cdx
csChFnd80/08021710302D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.1355   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   11.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   11.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   12.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   13.9628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    6.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    9.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1978    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    6.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725    6.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4103    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    3.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    5.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 17  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (840)
2301

>  <Formula> (840)
C24H27F3N8O3

>  <MolWeight> (840)
532.5181896

>  <Item Name> (840)
NMS-P937 (NMS1286937)

>  <Catalog Number> (840)
S7255

>  <Synonyms> (840)
N/A

>  <Target> (840)
PLK

>  <Form> (840)
Free Base

>  <URL> (840)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

>  <CAS Number> (840)
1034616-18-6

>  <ALogP> (840)
4.742

>  <HBA_Count> (840)
5

>  <HBD_Count> (840)
3

>  <Num_RotatableBonds> (840)
8

>  <Name> (840)
NMS-P937.cdx

$$$$
Nedaplatin.cdx
csChFnd80/08021710302D

  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (841)
2305

>  <Formula> (841)
C2H2O3PtR2

>  <MolWeight> (841)
269.11348

>  <Item Name> (841)
Nedaplatin

>  <Catalog Number> (841)
S1826

>  <Synonyms> (841)
N/A

>  <Target> (841)
DNA/RNA Synthesis

>  <Form> (841)
Free Base

>  <URL> (841)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (841)
95734-82-0

>  <ALogP> (841)
1.142

>  <HBA_Count> (841)
3

>  <HBD_Count> (841)
0

>  <Num_RotatableBonds> (841)
0

>  <Name> (841)
Nedaplatin.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/08021710302D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (842)
2306

>  <Formula> (842)
C25H31N7O6

>  <MolWeight> (842)
525.55694

>  <Item Name> (842)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (842)
S2018

>  <Synonyms> (842)
N/A

>  <Target> (842)
FLT3

>  <Form> (842)
L-(+)-Tartaric acid salt

>  <URL> (842)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

>  <CAS Number> (842)
1291074-87-7

>  <ALogP> (842)
-0.683

>  <HBA_Count> (842)
5

>  <HBD_Count> (842)
4

>  <Num_RotatableBonds> (842)
8

>  <Name> (842)
ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
TH588.cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.8249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
>  <Mol_ID> (843)
2310

>  <Formula> (843)
C13H12Cl2N4

>  <MolWeight> (843)
295.16718

>  <Item Name> (843)
TH588

>  <Catalog Number> (843)
S7632

>  <Synonyms> (843)
N/A

>  <Target> (843)
MTH1

>  <Form> (843)
Free Base

>  <URL> (843)
http://www.selleckchem.com/products/th588.html

>  <CAS Number> (843)
1609960-31-7

>  <ALogP> (843)
3.938

>  <HBA_Count> (843)
2

>  <HBD_Count> (843)
2

>  <Num_RotatableBonds> (843)
3

>  <Name> (843)
TH588.cdx

$$$$
Salirasib.cdx
csChFnd80/08021710302D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 22  1  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (844)
2311

>  <Formula> (844)
C22H30O2S

>  <MolWeight> (844)
358.5374

>  <Item Name> (844)
Salirasib

>  <Catalog Number> (844)
S7684

>  <Synonyms> (844)
N/A

>  <Target> (844)
Rho

>  <Form> (844)
Free Base

>  <URL> (844)
http://www.selleckchem.com/products/salirasib.html

>  <CAS Number> (844)
162520-00-5

>  <ALogP> (844)
7.12

>  <HBA_Count> (844)
1

>  <HBD_Count> (844)
0

>  <Num_RotatableBonds> (844)
10

>  <Name> (844)
Salirasib.cdx

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/08021710302D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6457    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    8.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043    5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376    5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5573    4.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672    3.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9822    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6169    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8293    4.1867    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.4121    5.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0612    8.8862    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 10 33  1  0  0  0  0
 33  3  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
A   34
5/2H2O
M  END
>  <Mol_ID> (845)
2312

>  <Formula> (845)
C20H19N5Na2O6R

>  <MolWeight> (845)
471.3743

>  <Item Name> (845)
Pemetrexed Disodium Hydrate

>  <Catalog Number> (845)
S7785

>  <Synonyms> (845)
LY-231514 Disodium Hydrate

>  <Target> (845)
DHFR

>  <Form> (845)
Disodium Hydrat

>  <URL> (845)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

>  <CAS Number> (845)
357166-30-4

>  <ALogP> (845)
2.06

>  <HBA_Count> (845)
7

>  <HBD_Count> (845)
4

>  <Num_RotatableBonds> (845)
11

>  <Name> (845)
Pemetrexed disodium hydrate.cdx

$$$$
PF-00080665.cdx
csChFnd80/08021710302D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.5465    4.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    3.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    7.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    6.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    4.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    6.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    3.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.8704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 11  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 26 27  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (846)
2314

>  <Formula> (846)
C26H35N7O6S

>  <MolWeight> (846)
573.6644

>  <Item Name> (846)
PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (846)
S1579

>  <Synonyms> (846)
N/A

>  <Target> (846)
CDK

>  <Form> (846)
Isethionate

>  <URL> (846)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (846)
827022-33-3, 571190-30-2(free base)

>  <ALogP> (846)
1.847

>  <HBA_Count> (846)
5

>  <HBD_Count> (846)
3

>  <Num_RotatableBonds> (846)
7

>  <Name> (846)
PF-00080665.cdx

$$$$
AI-10-49.cdx
csChFnd80/08021710302D

 47 52  0  0  0  0  0  0  0  0999 V2000
    3.3127    2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    2.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021    4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    4.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    2.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.4555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    4.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2407    4.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    6.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035    6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4421    6.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8487    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    6.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2623    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4512    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6774    6.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8671    6.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8314    4.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0256    3.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2555    4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2913    5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0972    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4455    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5562    2.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9177    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6485    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7386    4.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5865    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9860    0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7168    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0480    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1115    2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8397    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0297    2.4752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.6497    3.9317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5680    4.3934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Mol_ID> (847)
2319

>  <Formula> (847)
C30H22F6N6O5

>  <MolWeight> (847)
660.5232992

>  <Item Name> (847)
AI-10-49

>  <Catalog Number> (847)
S7814

>  <Synonyms> (847)
N/A

>  <Target> (847)
Others

>  <Form> (847)
Free Base

>  <URL> (847)
http://www.selleckchem.com/products/ai-10-49.html

>  <CAS Number> (847)
1256094-72-0

>  <ALogP> (847)
8.991

>  <HBA_Count> (847)
9

>  <HBD_Count> (847)
2

>  <Num_RotatableBonds> (847)
14

>  <Name> (847)
AI-10-49.cdx

$$$$
CHS828 (GMX1777).cdx
csChFnd80/08021710302D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (848)
2321

>  <Formula> (848)
C19H22ClN5O

>  <MolWeight> (848)
371.86388

>  <Item Name> (848)
GMX1778 (CHS828)

>  <Catalog Number> (848)
S8117

>  <Synonyms> (848)
N/A

>  <Target> (848)
NAMPT

>  <Form> (848)
Free Base

>  <URL> (848)
http://www.selleckchem.com/products/gmx1778-chs828.html

>  <CAS Number> (848)
200484-11-3

>  <ALogP> (848)
3.84

>  <HBA_Count> (848)
3

>  <HBD_Count> (848)
2

>  <Num_RotatableBonds> (848)
11

>  <Name> (848)
CHS828 (GMX1777).cdx

$$$$
VTX-2337.cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    3.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    6.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    6.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195    2.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195    7.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3991    7.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5098    8.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9088    5.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2689    8.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6485    7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5183    9.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2883    5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7980    4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (849)
2322

>  <Formula> (849)
C28H34N4O2

>  <MolWeight> (849)
458.59516

>  <Item Name> (849)
Motolimod (VTX-2337)

>  <Catalog Number> (849)
S7161

>  <Synonyms> (849)
N/A

>  <Target> (849)
TLR

>  <Form> (849)
Free Base

>  <URL> (849)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

>  <CAS Number> (849)
926927-61-9

>  <ALogP> (849)
3.854

>  <HBA_Count> (849)
3

>  <HBD_Count> (849)
1

>  <Num_RotatableBonds> (849)
7

>  <Name> (849)
VTX-2337.cdx

$$$$
NCT-501.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.9668    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    6.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    7.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    4.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027    8.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    9.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   10.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   11.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   11.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 24  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (850)
2324

>  <Formula> (850)
C21H32N6O3

>  <MolWeight> (850)
416.51718

>  <Item Name> (850)
NCT-501

>  <Catalog Number> (850)
S7941

>  <Synonyms> (850)
N/A

>  <Target> (850)
Dehydrogenase

>  <Form> (850)
Free Base

>  <URL> (850)
http://www.selleckchem.com/products/nct-501.html

>  <CAS Number> (850)
1802088-50-1

>  <ALogP> (850)
1.722

>  <HBA_Count> (850)
4

>  <HBD_Count> (850)
0

>  <Num_RotatableBonds> (850)
6

>  <Name> (850)
NCT-501.cdx

$$$$
CB-5083.cdx
csChFnd80/08021710302D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.3162   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287   11.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    6.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    4.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
>  <Mol_ID> (851)
2329

>  <Formula> (851)
C24H23N5O2

>  <MolWeight> (851)
413.47172

>  <Item Name> (851)
CB-5083

>  <Catalog Number> (851)
S8101

>  <Synonyms> (851)
N/A

>  <Target> (851)
ATPase

>  <Form> (851)
Free Base

>  <URL> (851)
http://www.selleckchem.com/products/cb-5083.html

>  <CAS Number> (851)
1542705-92-9

>  <ALogP> (851)
3.748

>  <HBA_Count> (851)
4

>  <HBD_Count> (851)
2

>  <Num_RotatableBonds> (851)
5

>  <Name> (851)
CB-5083.cdx

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/08021710302D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    6.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    4.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9208    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    5.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5666    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1360    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284    2.3165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 26  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (852)
2331

>  <Formula> (852)
C24H20Cl2FN5O2

>  <MolWeight> (852)
500.3523032

>  <Item Name> (852)
VX-11e

>  <Catalog Number> (852)
S7709

>  <Synonyms> (852)
VTX-11e, Vertex-11e

>  <Target> (852)
ERK

>  <Form> (852)
Free Base

>  <URL> (852)
http://www.selleckchem.com/products/vx-11e.html

>  <CAS Number> (852)
896720-20-0

>  <ALogP> (852)
5.755

>  <HBA_Count> (852)
3

>  <HBD_Count> (852)
4

>  <Num_RotatableBonds> (852)
7

>  <Name> (852)
VX-11e (VTX-11e, Vertex-11e).cdx

$$$$
AZD3759.cdx
csChFnd80/08021710302D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (853)
2333

>  <Formula> (853)
C22H23ClFN5O3

>  <MolWeight> (853)
459.9011232

>  <Item Name> (853)
AZD3759

>  <Catalog Number> (853)
S7971

>  <Synonyms> (853)
N/A

>  <Target> (853)
EGFR

>  <Form> (853)
Free Base

>  <URL> (853)
http://www.selleckchem.com/products/azd3759.html

>  <CAS Number> (853)
1626387-80-1

>  <ALogP> (853)
4.635

>  <HBA_Count> (853)
5

>  <HBD_Count> (853)
1

>  <Num_RotatableBonds> (853)
5

>  <Name> (853)
AZD3759.cdx

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (854)
2335

>  <Formula> (854)
C13H14N6O

>  <MolWeight> (854)
270.28986

>  <Item Name> (854)
Voxtalisib (XL765, SAR245409)

>  <Catalog Number> (854)
S7646

>  <Synonyms> (854)
N/A

>  <Target> (854)
PI3K

>  <Form> (854)
Free Base

>  <URL> (854)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

>  <CAS Number> (854)
934493-76-2

>  <ALogP> (854)
0.838

>  <HBA_Count> (854)
4

>  <HBD_Count> (854)
2

>  <Num_RotatableBonds> (854)
2

>  <Name> (854)
Voxtalisib (XL765, SAR245409).cdx

$$$$
Mitomycin C.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9688    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4014    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    5.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    7.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (855)
2336

>  <Formula> (855)
C15H18N4O5

>  <MolWeight> (855)
334.32722

>  <Item Name> (855)
Mitomycin C

>  <Catalog Number> (855)
S8146

>  <Synonyms> (855)
N/A
N/A
N/A

>  <Target> (855)
DNA/RNA Synthesis

>  <Form> (855)
Free Base

>  <URL> (855)
http://www.selleckchem.com/products/mitomycin-c.html

>  <CAS Number> (855)
50-07-7

>  <ALogP> (855)
-1.547

>  <HBA_Count> (855)
5

>  <HBD_Count> (855)
3

>  <Num_RotatableBonds> (855)
4

>  <Name> (855)
Mitomycin C.cdx

$$$$
PS-1145.cdx
csChFnd80/08021710302D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    5.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    6.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    7.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (856)
2337

>  <Formula> (856)
C17H11ClN4O

>  <MolWeight> (856)
322.74844

>  <Item Name> (856)
PS-1145

>  <Catalog Number> (856)
S7691

>  <Synonyms> (856)
N/A

>  <Target> (856)
I¦ÊB/IKK

>  <Form> (856)
Free base

>  <URL> (856)
http://www.selleckchem.com/products/ps-1145.html

>  <CAS Number> (856)
431898-65-6

>  <ALogP> (856)
2.471

>  <HBA_Count> (856)
3

>  <HBD_Count> (856)
2

>  <Num_RotatableBonds> (856)
2

>  <Name> (856)
PS-1145.cdx

$$$$
LJI308.cdx
csChFnd80/08021710302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (857)
2340

>  <Formula> (857)
C21H18F2N2O2

>  <MolWeight> (857)
368.3766264

>  <Item Name> (857)
LJI308

>  <Catalog Number> (857)
S7871

>  <Synonyms> (857)
N/A

>  <Target> (857)
S6 Kinase

>  <Form> (857)
Free Base

>  <URL> (857)
http://www.selleckchem.com/products/lji308.html

>  <CAS Number> (857)
1627709-94-7

>  <ALogP> (857)
3.735

>  <HBA_Count> (857)
2

>  <HBD_Count> (857)
1

>  <Num_RotatableBonds> (857)
3

>  <Name> (857)
LJI308.cdx

$$$$
PX-12.cdx
csChFnd80/08021710302D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (858)
2344

>  <Formula> (858)
C7H12N2S2

>  <MolWeight> (858)
188.31358

>  <Item Name> (858)
PX-12

>  <Catalog Number> (858)
S7947

>  <Synonyms> (858)
N/A

>  <Target> (858)
Thioredoxin

>  <Form> (858)
Free Base

>  <URL> (858)
http://www.selleckchem.com/products/px-12.html

>  <CAS Number> (858)
141400-58-0

>  <ALogP> (858)
2.641

>  <HBA_Count> (858)
1

>  <HBD_Count> (858)
1

>  <Num_RotatableBonds> (858)
4

>  <Name> (858)
PX-12.cdx

$$$$
SGC707.cdx
csChFnd80/08021710302D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (859)
2347

>  <Formula> (859)
C16H18N4O2

>  <MolWeight> (859)
298.33972

>  <Item Name> (859)
SGC707

>  <Catalog Number> (859)
S7832

>  <Synonyms> (859)
N/A

>  <Target> (859)
Histone Methyltransferase

>  <Form> (859)
Free Base

>  <URL> (859)
http://www.selleckchem.com/products/sgc707.html

>  <CAS Number> (859)
1687736-54-4

>  <ALogP> (859)
0.43

>  <HBA_Count> (859)
3

>  <HBD_Count> (859)
2

>  <Num_RotatableBonds> (859)
3

>  <Name> (859)
SGC707.cdx

$$$$
GNF-7.cdx
csChFnd80/08021710302D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (860)
2348

>  <Formula> (860)
C28H24F3N7O2

>  <MolWeight> (860)
547.5310696

>  <Item Name> (860)
GNF-7

>  <Catalog Number> (860)
S8140

>  <Synonyms> (860)
N/A

>  <Target> (860)
Bcr-Abl

>  <Form> (860)
Free Base

>  <URL> (860)
http://www.selleckchem.com/products/gnf-7.html

>  <CAS Number> (860)
839706-07-9

>  <ALogP> (860)
4.864

>  <HBA_Count> (860)
5

>  <HBD_Count> (860)
2

>  <Num_RotatableBonds> (860)
6

>  <Name> (860)
GNF-7.cdx

$$$$
NSC59984.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    1.7754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6646    3.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.6427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (861)
2349

>  <Formula> (861)
C12H15N3O4

>  <MolWeight> (861)
265.2652

>  <Item Name> (861)
NSC59984

>  <Catalog Number> (861)
S8106

>  <Synonyms> (861)
N/A

>  <Target> (861)
p53

>  <Form> (861)
Free Base

>  <URL> (861)
http://www.selleckchem.com/products/nsc59984.html

>  <CAS Number> (861)
803647-40-7

>  <ALogP> (861)
1.083

>  <HBA_Count> (861)
2

>  <HBD_Count> (861)
0

>  <Num_RotatableBonds> (861)
3

>  <Name> (861)
NSC59984.cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/08021710302D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (862)
2350

>  <Formula> (862)
C32H37NO8

>  <MolWeight> (862)
563.63808

>  <Item Name> (862)
Tamoxifen

>  <Catalog Number> (862)
S1238

>  <Synonyms> (862)
10540-29-1

>  <Target> (862)
Estrogen/progestogen Receptor

>  <Form> (862)
Free Base

>  <URL> (862)
http://www.selleckchem.com/products/Nolvadex.html

>  <CAS Number> (862)
ICI 46474

>  <ALogP> (862)
1.966

>  <HBA_Count> (862)
4

>  <HBD_Count> (862)
0

>  <Num_RotatableBonds> (862)
13

>  <Name> (862)
Nolvadex (Tamoxifen Citrate).cdx

$$$$
Cucurbitacin B.cdx
csChFnd80/08021710302D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205    5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573    4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267    5.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5247    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    6.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611    4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0134    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  1  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 18 26  1  1  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
 12 39  1  1  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (863)
2351

>  <Formula> (863)
C32H46O8

>  <MolWeight> (863)
558.70284

>  <Item Name> (863)
Cucurbitacin B

>  <Catalog Number> (863)
S8165

>  <Synonyms> (863)
N/A

>  <Target> (863)
Microtubule Associated

>  <Form> (863)
Free Base

>  <URL> (863)
http://www.selleckchem.com/products/cucurbitacin-b.html

>  <CAS Number> (863)
6199-67-3

>  <ALogP> (863)
2.312

>  <HBA_Count> (863)
5

>  <HBD_Count> (863)
2

>  <Num_RotatableBonds> (863)
6

>  <Name> (863)
Cucurbitacin B.cdx

$$$$
Mirin.cdx
csChFnd80/08021710302D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8229    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.9830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    3.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (864)
2356

>  <Formula> (864)
C10H8N2O2S

>  <MolWeight> (864)
220.24772

>  <Item Name> (864)
Mirin

>  <Catalog Number> (864)
S8096

>  <Synonyms> (864)
N/A

>  <Target> (864)
ATM/ATR

>  <Form> (864)
Free Base

>  <URL> (864)
http://www.selleckchem.com/products/mirin.html

>  <CAS Number> (864)
1198097-97-0

>  <ALogP> (864)
1.754

>  <HBA_Count> (864)
1

>  <HBD_Count> (864)
2

>  <Num_RotatableBonds> (864)
1

>  <Name> (864)
Mirin.cdx

$$$$
SCH58261.cdx
csChFnd80/08021710302D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.3765    3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    2.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    4.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723    5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    5.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723    6.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    7.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433    9.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029    8.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  2  0  0  0  0
 11 13  1  0  0  0  0
  6  5  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 13  2  0  0  0  0
  4 21  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
M  END
>  <Mol_ID> (865)
2358

>  <Formula> (865)
C18H15N7O

>  <MolWeight> (865)
345.358

>  <Item Name> (865)
SCH58261

>  <Catalog Number> (865)
S8104

>  <Synonyms> (865)
N/A

>  <Target> (865)
Adenosine Receptor

>  <Form> (865)
Free Base

>  <URL> (865)
http://www.selleckchem.com/products/sch58261.html

>  <CAS Number> (865)
160098-96-4

>  <ALogP> (865)
2.74

>  <HBA_Count> (865)
5

>  <HBD_Count> (865)
1

>  <Num_RotatableBonds> (865)
4

>  <Name> (865)
SCH58261.cdx

$$$$
MS023.cdx
csChFnd80/08021710302D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8960    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    4.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    7.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    7.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (866)
2361

>  <Formula> (866)
C17H25N3O

>  <MolWeight> (866)
287.3999

>  <Item Name> (866)
MS023

>  <Catalog Number> (866)
S8112

>  <Synonyms> (866)
N/A

>  <Target> (866)
Histone Methyltransferase

>  <Form> (866)
Free Base

>  <URL> (866)
http://www.selleckchem.com/products/ms023.html

>  <CAS Number> (866)
1831110-54-3

>  <ALogP> (866)
2.396

>  <HBA_Count> (866)
1

>  <HBD_Count> (866)
2

>  <Num_RotatableBonds> (866)
7

>  <Name> (866)
MS023.cdx

$$$$
CC-223.cdx
csChFnd80/08021710302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
 16 21  2  0  0  0  0
 22 17  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (867)
2362

>  <Formula> (867)
C21H27N5O3

>  <MolWeight> (867)
397.47078

>  <Item Name> (867)
CC-223

>  <Catalog Number> (867)
S7886

>  <Synonyms> (867)
N/A

>  <Target> (867)
mTOR

>  <Form> (867)
Free Base

>  <URL> (867)
http://www.selleckchem.com/products/cc-223.html

>  <CAS Number> (867)
1228013-30-6

>  <ALogP> (867)
1.66

>  <HBA_Count> (867)
5

>  <HBD_Count> (867)
1

>  <Num_RotatableBonds> (867)
4

>  <Name> (867)
CC-223.cdx

$$$$
AZD3965.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    6.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    0.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751    0.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2208    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7882    4.5131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902    2.8906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1576    4.2220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    6.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    7.3878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3402    7.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694    8.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 18  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (868)
2366

>  <Formula> (868)
C21H24F3N5O5S

>  <MolWeight> (868)
515.5059696

>  <Item Name> (868)
AZD3965

>  <Catalog Number> (868)
S7339

>  <Synonyms> (868)
N/A

>  <Target> (868)
Others

>  <Form> (868)
Free Base

>  <URL> (868)
http://www.selleckchem.com/products/azd3965.html

>  <CAS Number> (868)
1448671-31-5

>  <ALogP> (868)
2.066

>  <HBA_Count> (868)
5

>  <HBD_Count> (868)
1

>  <Num_RotatableBonds> (868)
5

>  <Name> (868)
AZD3965.cdx

$$$$
LJH685.cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (869)
2368

>  <Formula> (869)
C22H21F2N3O

>  <MolWeight> (869)
381.4184464

>  <Item Name> (869)
LJH685

>  <Catalog Number> (869)
S7870

>  <Synonyms> (869)
N/A

>  <Target> (869)
S6 Kinase

>  <Form> (869)
Free Base

>  <URL> (869)
http://www.selleckchem.com/products/ljh685.html

>  <CAS Number> (869)
1627710-50-2

>  <ALogP> (869)
4.004

>  <HBA_Count> (869)
1

>  <HBD_Count> (869)
1

>  <Num_RotatableBonds> (869)
3

>  <Name> (869)
LJH685.cdx

$$$$
GSK2141795.cdx
csChFnd80/08021710302D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.1323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7696    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9199    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    8.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    7.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    7.1211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    3.1246    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
>  <Mol_ID> (870)
2369

>  <Formula> (870)
C18H16Cl2F2N4O2

>  <MolWeight> (870)
429.2480464

>  <Item Name> (870)
Uprosertib (GSK2141795)

>  <Catalog Number> (870)
S7492

>  <Synonyms> (870)
GSK795

>  <Target> (870)
Akt

>  <Form> (870)
Free Base

>  <URL> (870)
http://www.selleckchem.com/products/gsk2141795.html

>  <CAS Number> (870)
1047634-65-0

>  <ALogP> (870)
3.531

>  <HBA_Count> (870)
3

>  <HBD_Count> (870)
2

>  <Num_RotatableBonds> (870)
6

>  <Name> (870)
GSK2141795.cdx

$$$$
ON123300.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 13  1  0  0  0  0
 11 32  3  0  0  0  0
M  END
>  <Mol_ID> (871)
2372

>  <Formula> (871)
C24H27N7O

>  <MolWeight> (871)
429.51748

>  <Item Name> (871)
ON123300

>  <Catalog Number> (871)
S8161

>  <Synonyms> (871)
N/A

>  <Target> (871)
CDK

>  <Form> (871)
Free Base

>  <URL> (871)
http://www.selleckchem.com/products/on123300.html

>  <CAS Number> (871)
1357470-29-1

>  <ALogP> (871)
3.65

>  <HBA_Count> (871)
3

>  <HBD_Count> (871)
1

>  <Num_RotatableBonds> (871)
4

>  <Name> (871)
ON123300.cdx

$$$$
VPS34-IN1.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (872)
2376

>  <Formula> (872)
C21H24ClN7O

>  <MolWeight> (872)
425.91456

>  <Item Name> (872)
VPS34-IN1

>  <Catalog Number> (872)
S7980

>  <Synonyms> (872)
Vps34-IN-1

>  <Target> (872)
PI3K

>  <Form> (872)
Free Base

>  <URL> (872)
http://www.selleckchem.com/products/vps34-in1.html

>  <CAS Number> (872)
1383716-33-3

>  <ALogP> (872)
3.672

>  <HBA_Count> (872)
5

>  <HBD_Count> (872)
2

>  <Num_RotatableBonds> (872)
8

>  <Name> (872)
VPS34-IN1.cdx

$$$$
AZ6102.cdx
csChFnd80/08021710302D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4912    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2787    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 22 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  1  0  0  0
M  END
>  <Mol_ID> (873)
2377

>  <Formula> (873)
C25H28N6O

>  <MolWeight> (873)
428.52942

>  <Item Name> (873)
AZ6102

>  <Catalog Number> (873)
S7767

>  <Synonyms> (873)
AZ-6102

>  <Target> (873)
PPAR

>  <Form> (873)
Free Base

>  <URL> (873)
http://www.selleckchem.com/products/az6102.html

>  <CAS Number> (873)
1645286-75-4

>  <ALogP> (873)
3.649

>  <HBA_Count> (873)
3

>  <HBD_Count> (873)
2

>  <Num_RotatableBonds> (873)
3

>  <Name> (873)
AZ6102.cdx

$$$$
Kenpaullone.cdx
csChFnd80/08021710302D

 20 23  0  0  0  0  0  0  0  0999 V2000
    8.6482    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    4.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    6.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    3.3365    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (874)
2378

>  <Formula> (874)
C16H11BrN2O

>  <MolWeight> (874)
327.17534

>  <Item Name> (874)
Kenpaullone

>  <Catalog Number> (874)
S7917

>  <Synonyms> (874)
N/A

>  <Target> (874)
CDK

>  <Form> (874)
Free Base

>  <URL> (874)
http://www.selleckchem.com/products/kenpaullone.html

>  <CAS Number> (874)
142273-20-9

>  <ALogP> (874)
3.671

>  <HBA_Count> (874)
1

>  <HBD_Count> (874)
2

>  <Num_RotatableBonds> (874)
0

>  <Name> (874)
Kenpaullone.cdx

$$$$
NSC348884.cdx
csChFnd80/08021710302D

 48 55  0  0  0  0  0  0  0  0999 V2000
    6.7406    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    7.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    4.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1838    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738    3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5382    5.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8985    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2407    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   11.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   11.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   15.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    4.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    4.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    9.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   11.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    9.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   14.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  6  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <Mol_ID> (875)
2379

>  <Formula> (875)
C38H40N10

>  <MolWeight> (875)
636.7912

>  <Item Name> (875)
NSC348884

>  <Catalog Number> (875)
S8149

>  <Synonyms> (875)
N/A

>  <Target> (875)
p53

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/nsc348884.html

>  <CAS Number> (875)
81624-55-7

>  <ALogP> (875)
7.572

>  <HBA_Count> (875)
4

>  <HBD_Count> (875)
4

>  <Num_RotatableBonds> (875)
11

>  <Name> (875)
NSC348884.cdx

$$$$
WZB117.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 11  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <Mol_ID> (876)
2381

>  <Formula> (876)
C20H13FO6

>  <MolWeight> (876)
368.3120232

>  <Item Name> (876)
WZB117

>  <Catalog Number> (876)
S7927

>  <Synonyms> (876)
N/A

>  <Target> (876)
GLUT1

>  <Form> (876)
Free Base

>  <URL> (876)
http://www.selleckchem.com/products/wzb117.html

>  <CAS Number> (876)
1223397-11-2

>  <ALogP> (876)
4.415

>  <HBA_Count> (876)
4

>  <HBD_Count> (876)
2

>  <Num_RotatableBonds> (876)
6

>  <Name> (876)
WZB117.cdx

$$$$
MLN2480.cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    3.0130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4252    1.5716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1717    3.9832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.9695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3488    5.1159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (877)
2383

>  <Formula> (877)
C17H12Cl2F3N7O2S

>  <MolWeight> (877)
506.2890896

>  <Item Name> (877)
MLN2480

>  <Catalog Number> (877)
S7121

>  <Synonyms> (877)
BIIB-024

>  <Target> (877)
Raf

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/mln2480.html

>  <CAS Number> (877)
1096708-71-2

>  <ALogP> (877)
2.932

>  <HBA_Count> (877)
6

>  <HBD_Count> (877)
3

>  <Num_RotatableBonds> (877)
6

>  <Name> (877)
MLN2480.cdx

$$$$
Acalabrutinib.cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.2264    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   11.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   11.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   13.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   13.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   15.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   13.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    4.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    6.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5291    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9676    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3583    2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 17 18  1  0  0  0  0
 26 19  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (878)
2385

>  <Formula> (878)
C26H23N7O2

>  <MolWeight> (878)
465.50652

>  <Item Name> (878)
ACP-196

>  <Catalog Number> (878)
S8116

>  <Synonyms> (878)
Acalabrutinib

>  <Target> (878)
BTK

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (878)
1420477-60-6

>  <ALogP> (878)
2.699

>  <HBA_Count> (878)
5

>  <HBD_Count> (878)
2

>  <Num_RotatableBonds> (878)
5

>  <Name> (878)
Acalabrutinib.cdx

$$$$
LTX-315.cdx
csChFnd80/08021710302D

105112  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177    9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   11.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   11.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   10.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2123   13.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   13.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   13.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2487    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2588    9.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5233    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1077    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3551    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3451    3.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9336    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4284    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4778   11.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2304   11.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2404   10.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8760    9.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6519   11.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5786   13.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3312   13.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1571   13.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2736    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4985    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
  2 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 53 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 10 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 27 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 69  2  0  0  0  0
 70 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 71  1  0  0  0  0
 32 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 37 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 44 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 44  2  0  0  0  0
 86 90  1  0  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 87  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
 94 96  2  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 98 99  1  0  0  0  0
 99100  2  0  0  0  0
100 94  1  0  0  0  0
 95101  2  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  2  0  0  0  0
105 95  1  0  0  0  0
M  END
>  <Mol_ID> (879)
2386

>  <Formula> (879)
C78H106N18O9

>  <MolWeight> (879)
1439.79144

>  <Item Name> (879)
LTX-315

>  <Catalog Number> (879)
S8199

>  <Synonyms> (879)
Oncopore

>  <Target> (879)
Others

>  <Form> (879)
Free Base

>  <URL> (879)
http://www.selleckchem.com/products/ltx-315.html

>  <CAS Number> (879)
1345407-05-7

>  <ALogP> (879)
3.102

>  <HBA_Count> (879)
9

>  <HBD_Count> (879)
18

>  <Num_RotatableBonds> (879)
46

>  <Name> (879)
LTX-315.cdx

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/08021710302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (880)
2387

>  <Formula> (880)
C22H28N4O2

>  <MolWeight> (880)
380.48332

>  <Item Name> (880)
GSK591 (EPZ015866,GSK3203591)

>  <Catalog Number> (880)
S8111

>  <Synonyms> (880)
EPZ015866, GSK3203591

>  <Target> (880)
Histone Methyltransferase

>  <Form> (880)
Free Base

>  <URL> (880)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

>  <CAS Number> (880)
1616391-87-7

>  <ALogP> (880)
2.467

>  <HBA_Count> (880)
2

>  <HBD_Count> (880)
3

>  <Num_RotatableBonds> (880)
7

>  <Name> (880)
GSK591 (EPZ015866, GSK3203591).cdx

$$$$
HLCL-61.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1575    4.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    7.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    7.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    6.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    3.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (881)
2392

>  <Formula> (881)
C23H25ClN2O

>  <MolWeight> (881)
380.9104

>  <Item Name> (881)
HLCL-61 hydrochloride

>  <Catalog Number> (881)
S8209

>  <Synonyms> (881)
HLCL61

>  <Target> (881)
Histone Methyltransferase

>  <Form> (881)
Hydrochloride

>  <URL> (881)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

>  <CAS Number> (881)
1158279-20-9

>  <ALogP> (881)
5.364

>  <HBA_Count> (881)
1

>  <HBD_Count> (881)
1

>  <Num_RotatableBonds> (881)
6

>  <Name> (881)
HLCL-61.cdx

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/08021710302D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    5.7876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    6.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    4.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (882)
2393

>  <Formula> (882)
C22H22F3N3O3S2

>  <MolWeight> (882)
497.5535896

>  <Item Name> (882)
I-BRD9 (GSK602)

>  <Catalog Number> (882)
S7835

>  <Synonyms> (882)
GSK602

>  <Target> (882)
Epigenetic Reader Domain

>  <Form> (882)
Free Base

>  <URL> (882)
http://www.selleckchem.com/products/i-brd9-gsk602.html

>  <CAS Number> (882)
1714146-59-4

>  <ALogP> (882)
2.779

>  <HBA_Count> (882)
3

>  <HBD_Count> (882)
1

>  <Num_RotatableBonds> (882)
6

>  <Name> (882)
I-BRD9 (GSK602).cdx

$$$$
SMER28.cdx
csChFnd80/08021710302D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (883)
2395

>  <Formula> (883)
C11H10BrN3

>  <MolWeight> (883)
264.1212

>  <Item Name> (883)
SMER28

>  <Catalog Number> (883)
S8240

>  <Synonyms> (883)
N/A

>  <Target> (883)
Autophagy

>  <Form> (883)
Free Base

>  <URL> (883)
http://www.selleckchem.com/products/smer28.html

>  <CAS Number> (883)
307538-42-7

>  <ALogP> (883)
3.101

>  <HBA_Count> (883)
2

>  <HBD_Count> (883)
1

>  <Num_RotatableBonds> (883)
3

>  <Name> (883)
SMER28.cdx

$$$$
RSL3.cdx
csChFnd80/08021710302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.2638    6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    8.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    9.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8682    7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    8.6882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1536    9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    9.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    9.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8885   10.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    6.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    5.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    7.4777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 18 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (884)
2396

>  <Formula> (884)
C23H21ClN2O5

>  <MolWeight> (884)
440.87624

>  <Item Name> (884)
RSL3

>  <Catalog Number> (884)
S8155

>  <Synonyms> (884)
N/A

>  <Target> (884)
Ferroptosis

>  <Form> (884)
Free Base

>  <URL> (884)
http://www.selleckchem.com/products/rsl3.html

>  <CAS Number> (884)
1219810-16-8

>  <ALogP> (884)
3.558

>  <HBA_Count> (884)
5

>  <HBD_Count> (884)
1

>  <Num_RotatableBonds> (884)
6

>  <Name> (884)
RSL3.cdx

$$$$
ML264.cdx
csChFnd80/08021710302D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1240    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140    3.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (885)
2398

>  <Formula> (885)
C17H21ClN2O4S

>  <MolWeight> (885)
384.87764

>  <Item Name> (885)
ML264

>  <Catalog Number> (885)
S8196

>  <Synonyms> (885)
CID-51003603

>  <Target> (885)
Others

>  <Form> (885)
Free Base

>  <URL> (885)
http://www.selleckchem.com/products/ml264.html

>  <CAS Number> (885)
1550008-55-3

>  <ALogP> (885)
1.006

>  <HBA_Count> (885)
4

>  <HBD_Count> (885)
1

>  <Num_RotatableBonds> (885)
5

>  <Name> (885)
ML264.cdx

$$$$
CB1954.cdx
csChFnd80/08021710302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (886)
2401

>  <Formula> (886)
C9H8N4O5

>  <MolWeight> (886)
252.18362

>  <Item Name> (886)
CB1954

>  <Catalog Number> (886)
S7829

>  <Synonyms> (886)
Tretazicar

>  <Target> (886)
Others

>  <Form> (886)
Free Base

>  <URL> (886)
http://www.selleckchem.com/products/cb1954.html

>  <CAS Number> (886)
21919-05-1

>  <ALogP> (886)
0.601

>  <HBA_Count> (886)
1

>  <HBD_Count> (886)
1

>  <Num_RotatableBonds> (886)
4

>  <Name> (886)
CB1954.cdx

$$$$
SGI-7079.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0267    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2391    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (887)
2404

>  <Formula> (887)
C26H26FN7

>  <MolWeight> (887)
455.5299432

>  <Item Name> (887)
SGI-7079

>  <Catalog Number> (887)
S7847

>  <Synonyms> (887)
N/A

>  <Target> (887)
VEGFR

>  <Form> (887)
Free Base

>  <URL> (887)
http://www.selleckchem.com/products/sgi-7079.html

>  <CAS Number> (887)
1239875-86-5

>  <ALogP> (887)
5.286

>  <HBA_Count> (887)
2

>  <HBD_Count> (887)
2

>  <Num_RotatableBonds> (887)
5

>  <Name> (887)
SGI-7079.cdx

$$$$
GSK1016790A.cdx
csChFnd80/08021710302D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.8414    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8414    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0538    1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2663    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2663    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0538    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290    4.6795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290    1.8795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.4787    1.8795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.4165    3.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9290    5.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3290    5.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2041    4.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9916    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9916    2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2041    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9916    6.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7785    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4323    4.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1655    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 14  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (888)
2406

>  <Formula> (888)
C28H32Cl2N4O6S2

>  <MolWeight> (888)
655.61288

>  <Item Name> (888)
GSK1016790A

>  <Catalog Number> (888)
S8107

>  <Synonyms> (888)
GSK101

>  <Target> (888)
TRPV

>  <Form> (888)
Free Base

>  <CAS Number> (888)
942206-85-1

>  <ALogP> (888)
3.741

>  <HBA_Count> (888)
5

>  <HBD_Count> (888)
3

>  <Num_RotatableBonds> (888)
10

>  <Name> (888)
GSK1016790A.cdx

$$$$
Pluripotin (SC1).cdx
csChFnd80/08021710302D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 12  1  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (889)
2410

>  <Formula> (889)
C27H25F3N8O2

>  <MolWeight> (889)
550.5350096

>  <Item Name> (889)
Pluripotin (SC1)

>  <Catalog Number> (889)
S7752

>  <Synonyms> (889)
N/A

>  <Target> (889)
ERK

>  <Form> (889)
Free Base

>  <URL> (889)
http://www.selleckchem.com/products/pluripotin-sc1.html

>  <CAS Number> (889)
839707-37-8

>  <ALogP> (889)
4.789

>  <HBA_Count> (889)
5

>  <HBD_Count> (889)
2

>  <Num_RotatableBonds> (889)
6

>  <Name> (889)
Pluripotin (SC1).cdx

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/08021710302D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
>  <Mol_ID> (890)
2411

>  <Formula> (890)
C19H17F6N7O

>  <MolWeight> (890)
473.3749992

>  <Item Name> (890)
AG-221 (Enasidenib)

>  <Catalog Number> (890)
S8205

>  <Synonyms> (890)
N/A

>  <Target> (890)
Dehydrogenase

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/ag-221-enasidenib.html

>  <CAS Number> (890)
1446502-11-9

>  <ALogP> (890)
4.878

>  <HBA_Count> (890)
5

>  <HBD_Count> (890)
2

>  <Num_RotatableBonds> (890)
8

>  <Name> (890)
AG-221 (Enasidenib).cdx

$$$$
SB366791.cdx
csChFnd80/08021710302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (891)
2412

>  <Formula> (891)
C16H14ClNO2

>  <MolWeight> (891)
287.74086

>  <Item Name> (891)
SB366791 (SB-366791)

>  <Catalog Number> (891)
S8238

>  <Synonyms> (891)
N/A

>  <Target> (891)
TRPV

>  <Form> (891)
Free Base

>  <URL> (891)
http://www.selleckchem.com/products/sb366791.html

>  <CAS Number> (891)
472981-92-3

>  <ALogP> (891)
3.73

>  <HBA_Count> (891)
2

>  <HBD_Count> (891)
1

>  <Num_RotatableBonds> (891)
4

>  <Name> (891)
SB366791.cdx

$$$$
PRI-724.cdx
csChFnd80/08021710302D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (892)
2413

>  <Formula> (892)
C33H32N4O4

>  <MolWeight> (892)
548.63158

>  <Item Name> (892)
PRI-724

>  <Catalog Number> (892)
S8262

>  <Synonyms> (892)
N/A

>  <Target> (892)
Wnt/beta-catenin

>  <Form> (892)
Free Base

>  <URL> (892)
http://www.selleckchem.com/products/pri-724.html

>  <CAS Number> (892)
847591-62-2

>  <ALogP> (892)
4.065

>  <HBA_Count> (892)
3

>  <HBD_Count> (892)
2

>  <Num_RotatableBonds> (892)
6

>  <Name> (892)
PRI-724.cdx

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/08021710302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (893)
2414

>  <Formula> (893)
C26H29NO2

>  <MolWeight> (893)
387.51396

>  <Item Name> (893)
4-Hydroxytamoxifen

>  <Catalog Number> (893)
S7827

>  <Synonyms> (893)
Afimoxifene

>  <Target> (893)
Estrogen/progestogen Receptor

>  <Form> (893)
Free Base

>  <URL> (893)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

>  <CAS Number> (893)
68392-35-8

>  <ALogP> (893)
6.077

>  <HBA_Count> (893)
1

>  <HBD_Count> (893)
1

>  <Num_RotatableBonds> (893)
8

>  <Name> (893)
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx

$$$$
C-DIM12.cdx
csChFnd80/08021710302D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.0178    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.9834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4604    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 18  1  0  0  0  0
M  END
>  <Mol_ID> (894)
2422

>  <Formula> (894)
C23H17ClN2

>  <MolWeight> (894)
356.84748

>  <Item Name> (894)
C-DIM12

>  <Catalog Number> (894)
S8097

>  <Synonyms> (894)
N/A

>  <Target> (894)
Immunology & Inflammation 

>  <Form> (894)
Free Base

>  <URL> (894)
http://www.selleckchem.com/products/c-dim12.html

>  <CAS Number> (894)
178946-89-9

>  <ALogP> (894)
6.339

>  <HBA_Count> (894)
0

>  <HBD_Count> (894)
2

>  <Num_RotatableBonds> (894)
3

>  <Name> (894)
C-DIM12.cdx

$$$$
Bithionol.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (895)
2437

>  <Formula> (895)
C12H6Cl4O2S

>  <MolWeight> (895)
356.05184

>  <Item Name> (895)
Bithionol

>  <Catalog Number> (895)
S4552

>  <Synonyms> (895)
Actamer

>  <Target> (895)
cAMP

>  <Form> (895)
Free Base

>  <URL> (895)
http://www.selleckchem.com/products/bithionol.html

>  <CAS Number> (895)
97-18-7

>  <ALogP> (895)
6.122

>  <HBA_Count> (895)
0

>  <HBD_Count> (895)
2

>  <Num_RotatableBonds> (895)
2

>  <Name> (895)
Bithionol.cdx

$$$$
Danthron.cdx
csChFnd80/08021710302D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (896)
2441

>  <Formula> (896)
C14H8O4

>  <MolWeight> (896)
240.21092

>  <Item Name> (896)
Danthron

>  <Catalog Number> (896)
S4561

>  <Synonyms> (896)
chrysazin, Antrapurol

>  <Target> (896)
Others

>  <Form> (896)
Free Base

>  <URL> (896)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (896)
117-10-2

>  <ALogP> (896)
2.324

>  <HBA_Count> (896)
2

>  <HBD_Count> (896)
2

>  <Num_RotatableBonds> (896)
0

>  <Name> (896)
Danthron.cdx

$$$$
BI-78D3.cdx
csChFnd80/08021710302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.1618    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    3.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0115    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0115    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    6.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    6.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030    7.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    7.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    6.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434    8.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    4.1757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    4.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    2.4116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (897)
2446

>  <Formula> (897)
C13H9N5O5S2

>  <MolWeight> (897)
379.37106

>  <Item Name> (897)
BI-78D3

>  <Catalog Number> (897)
S8201

>  <Synonyms> (897)
N/A

>  <Target> (897)
JNK

>  <Form> (897)
Free Base

>  <URL> (897)
http://www.selleckchem.com/products/bi-78d3.html

>  <CAS Number> (897)
883065-90-5

>  <ALogP> (897)
2.738

>  <HBA_Count> (897)
5

>  <HBD_Count> (897)
1

>  <Num_RotatableBonds> (897)
4

>  <Name> (897)
BI-78D3.cdx

$$$$
FCCP.cdx
csChFnd80/08021710302D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  3  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (898)
2447

>  <Formula> (898)
C10H5F3N4O

>  <MolWeight> (898)
254.1681096

>  <Item Name> (898)
FCCP

>  <Catalog Number> (898)
S8276

>  <Synonyms> (898)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (898)
ATPase

>  <Form> (898)
Free Base

>  <URL> (898)
http://www.selleckchem.com/products/fccp.html

>  <CAS Number> (898)
370-86-5

>  <ALogP> (898)
3.924

>  <HBA_Count> (898)
2

>  <HBD_Count> (898)
1

>  <Num_RotatableBonds> (898)
4

>  <Name> (898)
FCCP.cdx

$$$$
APTSTAT3-9R.cdx
csChFnd80/08021710302D

362376  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8000    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    4.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1997    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    4.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997    7.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5997    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3995    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    4.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3995    7.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    0.3936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3995    1.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7995    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5997    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    4.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5997    7.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0686    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5033    1.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9009    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3281    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1974    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6197    1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6789    2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1571    5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1564    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8251    7.1251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.9999    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8262    4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244    8.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8237    9.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2221    8.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6221    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0219    8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6228    7.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0212    9.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4219    8.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8219    8.5260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.2217    8.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8226    7.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2211    9.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8233    5.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6217    8.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0219    8.5281    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   34.4219    8.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0226    7.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4212    9.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0233    5.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8926    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3279    3.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7256    3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1521    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6619    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0224    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4441    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5027    5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8221    8.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2221    8.5301    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   38.6219    8.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2228    7.1301    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   38.6213    9.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6226    7.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2235    5.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0219    8.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4221    8.5322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   42.8221    8.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4228    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8214    9.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4235    5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2928    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7281    3.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1258    3.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5523    4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0621    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4226    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8443    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9029    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2223    8.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.6223    8.5342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   47.0221    8.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6230    7.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0214    9.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6237    5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6244    4.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6250    2.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.0242    4.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.4221    8.5356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.8221    8.5362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   51.2219    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8228    7.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2213    9.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.8235    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8242    4.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.2233    5.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6219    8.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.0219    8.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4217    8.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0226    7.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   55.4211    9.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.8217    8.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.2217    8.5403    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   59.6216    8.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2224    7.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.6209    9.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.2231    5.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2238    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2245    2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2251    1.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.0216    8.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   62.4217    8.5424    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   63.8217    8.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.4224    7.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.8211    9.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.4231    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.2924    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.7277    3.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.1254    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.5519    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.0618    2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4223    2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.8439    4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9026    5.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.2219    8.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.6219    8.5444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   68.0218    8.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.6226    7.1444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   68.0211    9.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   68.0224    7.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   66.6233    5.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4218    8.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   70.8219    8.5464    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   72.2219    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.8226    7.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.2213    9.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   70.8233    5.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.6926    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.1279    3.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   71.5256    3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.9521    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4620    2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.8225    2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.2441    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.3027    5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.6221    8.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.0221    8.5485    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   76.4219    8.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0228    7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.4213    9.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   75.0235    5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0242    4.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0249    2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0255    1.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   77.8219    8.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   79.2219    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.6218    8.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.2226    7.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   80.6211    9.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   82.0218    8.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   83.4218    8.5526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   84.8216    8.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.4224    7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.8209    9.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   86.2216    8.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   87.6216    8.5546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   89.0214    8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.6222    7.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.0207    9.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   87.6229    5.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.4110    5.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.4116    3.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.6243    2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.8338    3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.8331    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.6250    1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   90.4214    8.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   91.8214    8.5566    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   93.2212    8.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.8221    7.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.2205    9.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   91.8227    5.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.8234    4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.8241    2.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   93.2232    4.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   94.6212    8.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   96.0212    8.5587    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   97.4210    8.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.0219    7.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.4203    9.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   96.0225    5.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8106    5.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8112    3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.0239    2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.2334    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.2327    5.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.8210    8.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  100.2210    8.5607    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  101.6208    8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.2217    7.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.6201    9.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  100.2224    5.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.6222    5.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.2230    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.0208    8.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  104.4208    8.5628    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  105.8206    8.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.4215    7.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  105.8199    9.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  104.4222    5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.4228    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.4235    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.4242    1.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  107.2206    8.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  108.6206    8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  110.0204    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.6213    7.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  110.0197    9.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  111.4204    8.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  112.8204    8.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  114.2202    8.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  112.8211    7.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  114.2195    9.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  115.6202    8.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  117.0202    8.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  118.4200    8.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  117.0209    7.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  118.4194    9.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  119.8200    8.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  121.2200    8.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  122.6198    8.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  121.2207    7.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  122.6192    9.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  124.0198    8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  125.4198    8.5730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  126.8197    8.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  125.4205    7.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  126.8190    9.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  125.4212    5.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  128.2197    8.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  129.6197    8.5750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  131.0195    8.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.6203    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  131.0188    9.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  129.6210    5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.6217    4.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.6224    2.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  129.6231    1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.6237    0.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  131.0229    1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  132.4195    8.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  133.8195    8.5770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  135.2193    8.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.8201    7.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  135.2186    9.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  133.8208    5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.8215    4.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.8222    2.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  133.8229    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.8235    0.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  135.2227    1.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  136.6193    8.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  138.0193    8.5791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  139.4191    8.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0200    7.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  139.4184    9.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  138.0206    5.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0213    4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0220    2.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  138.0227    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0234    0.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  139.4225    1.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  140.8191    8.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  142.2191    8.5811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  143.6189    8.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.2198    7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  143.6182    9.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  142.2204    5.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.2211    4.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.2218    2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  142.2225    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.2232    0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  143.6223    1.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  145.0189    8.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  146.4189    8.5831    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  147.8187    8.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  146.4196    7.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  147.8180    9.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  146.4203    5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  146.4209    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  146.4216    2.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  146.4223    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  146.4230    0.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  147.8221    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  149.2187    8.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  150.6187    8.5852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  152.0185    8.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.6194    7.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  152.0178    9.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  150.6201    5.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.6207    4.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.6214    2.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  150.6221    1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.6228    0.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  152.0219    1.5863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  153.4185    8.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  154.8185    8.5872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  156.2183    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8192    7.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  156.2176    9.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  154.8199    5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8206    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8212    2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  154.8219    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8226    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  156.2217    1.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  157.6183    8.5886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  159.0183    8.5893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  160.4181    8.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0190    7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  160.4174    9.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  159.0197    5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0204    4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0210    2.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  159.0217    1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0224    0.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  160.4215    1.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  161.8181    8.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  163.2181    8.5913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  164.6179    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  163.2188    7.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  166.0179    8.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  164.6173    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  163.2195    5.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  163.2202    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  163.2208    2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  163.2215    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  163.2222    0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  164.6213    1.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 36  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 53  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 57  1  0  0  0  0
 55 56  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 62  1  0  0  0  0
 59 61  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 68  1  0  0  0  0
 64 66  2  0  0  0  0
 65 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 70 82  1  0  0  0  0
 70 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 73 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 77 81  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 84 89  1  0  0  0  0
 84 86  2  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 91103  1  0  0  0  0
 91 93  2  0  0  0  0
 92 94  1  0  0  0  0
 94 95  2  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 94 98  1  0  0  0  0
 97 99  1  0  0  0  0
 99100  2  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
 98102  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  1  0  0  0  0
105112  1  0  0  0  0
105107  2  0  0  0  0
106108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
109111  2  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
113115  1  0  0  0  0
114120  1  0  0  0  0
114116  2  0  0  0  0
115117  1  0  0  0  0
117118  1  0  0  0  0
117119  2  0  0  0  0
120121  1  0  0  0  0
121122  1  0  0  0  0
121123  1  0  0  0  0
122125  1  0  0  0  0
122124  2  0  0  0  0
125126  1  0  0  0  0
126127  1  0  0  0  0
126128  1  0  0  0  0
127134  1  0  0  0  0
127129  2  0  0  0  0
128130  1  0  0  0  0
130131  1  0  0  0  0
131132  1  0  0  0  0
132133  1  0  0  0  0
134135  1  0  0  0  0
135136  1  0  0  0  0
135137  1  0  0  0  0
136148  1  0  0  0  0
136138  2  0  0  0  0
137139  1  0  0  0  0
139140  2  0  0  0  0
140141  1  0  0  0  0
141142  1  0  0  0  0
142143  2  0  0  0  0
139143  1  0  0  0  0
142144  1  0  0  0  0
144145  2  0  0  0  0
145146  1  0  0  0  0
146147  2  0  0  0  0
143147  1  0  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
149151  1  0  0  0  0
150155  1  0  0  0  0
150152  2  0  0  0  0
151153  1  0  0  0  0
151154  1  0  0  0  0
155156  1  0  0  0  0
156157  1  0  0  0  0
156158  1  0  0  0  0
157169  1  0  0  0  0
157159  2  0  0  0  0
158160  1  0  0  0  0
160161  2  0  0  0  0
161162  1  0  0  0  0
162163  1  0  0  0  0
163164  2  0  0  0  0
160164  1  0  0  0  0
163165  1  0  0  0  0
165166  2  0  0  0  0
166167  1  0  0  0  0
167168  2  0  0  0  0
164168  1  0  0  0  0
169170  1  0  0  0  0
170171  1  0  0  0  0
170172  1  0  0  0  0
171178  1  0  0  0  0
171173  2  0  0  0  0
172174  1  0  0  0  0
174175  1  0  0  0  0
175176  1  0  0  0  0
176177  1  0  0  0  0
178179  1  0  0  0  0
179180  1  0  0  0  0
179181  1  0  0  0  0
180183  1  0  0  0  0
180182  2  0  0  0  0
183184  1  0  0  0  0
184185  1  0  0  0  0
184186  1  0  0  0  0
185188  1  0  0  0  0
185187  2  0  0  0  0
188189  1  0  0  0  0
189190  1  0  0  0  0
189191  1  0  0  0  0
190200  1  0  0  0  0
190192  2  0  0  0  0
191193  1  0  0  0  0
193194  2  0  0  0  0
194195  1  0  0  0  0
195196  2  0  0  0  0
196197  1  0  0  0  0
197198  2  0  0  0  0
193198  1  0  0  0  0
196199  1  0  0  0  0
200201  1  0  0  0  0
201202  1  0  0  0  0
201203  1  0  0  0  0
202209  1  0  0  0  0
202204  2  0  0  0  0
203205  1  0  0  0  0
205206  1  0  0  0  0
206207  1  0  0  0  0
206208  2  0  0  0  0
209210  1  0  0  0  0
210211  1  0  0  0  0
210212  1  0  0  0  0
211220  1  0  0  0  0
211213  2  0  0  0  0
212214  1  0  0  0  0
214215  2  0  0  0  0
215216  1  0  0  0  0
216217  2  0  0  0  0
217218  1  0  0  0  0
218219  2  0  0  0  0
214219  1  0  0  0  0
220221  1  0  0  0  0
221222  1  0  0  0  0
221223  1  0  0  0  0
222228  1  0  0  0  0
222224  2  0  0  0  0
223225  1  0  0  0  0
225226  1  0  0  0  0
225227  1  0  0  0  0
228229  1  0  0  0  0
229230  1  0  0  0  0
229231  1  0  0  0  0
230237  1  0  0  0  0
230232  2  0  0  0  0
231233  1  0  0  0  0
233234  1  0  0  0  0
234235  1  0  0  0  0
235236  1  0  0  0  0
237238  1  0  0  0  0
238239  1  0  0  0  0
238240  1  0  0  0  0
239242  1  0  0  0  0
239241  2  0  0  0  0
242243  1  0  0  0  0
243244  1  0  0  0  0
243245  1  0  0  0  0
244247  1  0  0  0  0
244246  2  0  0  0  0
247248  1  0  0  0  0
248249  1  0  0  0  0
248250  1  0  0  0  0
249252  1  0  0  0  0
249251  2  0  0  0  0
252253  1  0  0  0  0
253254  1  0  0  0  0
253255  1  0  0  0  0
254257  1  0  0  0  0
254256  2  0  0  0  0
257258  1  0  0  0  0
258259  1  0  0  0  0
258260  1  0  0  0  0
259263  1  0  0  0  0
259261  2  0  0  0  0
260262  1  0  0  0  0
263264  1  0  0  0  0
264265  1  0  0  0  0
264266  1  0  0  0  0
265274  1  0  0  0  0
265267  2  0  0  0  0
266268  1  0  0  0  0
268269  1  0  0  0  0
269270  1  0  0  0  0
270271  1  0  0  0  0
271272  1  0  0  0  0
271273  2  0  0  0  0
274275  1  0  0  0  0
275276  1  0  0  0  0
275277  1  0  0  0  0
276285  1  0  0  0  0
276278  2  0  0  0  0
277279  1  0  0  0  0
279280  1  0  0  0  0
280281  1  0  0  0  0
281282  1  0  0  0  0
282283  1  0  0  0  0
282284  2  0  0  0  0
285286  1  0  0  0  0
286287  1  0  0  0  0
286288  1  0  0  0  0
287296  1  0  0  0  0
287289  2  0  0  0  0
288290  1  0  0  0  0
290291  1  0  0  0  0
291292  1  0  0  0  0
292293  1  0  0  0  0
293294  1  0  0  0  0
293295  2  0  0  0  0
296297  1  0  0  0  0
297298  1  0  0  0  0
297299  1  0  0  0  0
298307  1  0  0  0  0
298300  2  0  0  0  0
299301  1  0  0  0  0
301302  1  0  0  0  0
302303  1  0  0  0  0
303304  1  0  0  0  0
304305  1  0  0  0  0
304306  2  0  0  0  0
307308  1  0  0  0  0
308309  1  0  0  0  0
308310  1  0  0  0  0
309318  1  0  0  0  0
309311  2  0  0  0  0
310312  1  0  0  0  0
312313  1  0  0  0  0
313314  1  0  0  0  0
314315  1  0  0  0  0
315316  1  0  0  0  0
315317  2  0  0  0  0
318319  1  0  0  0  0
319320  1  0  0  0  0
319321  1  0  0  0  0
320329  1  0  0  0  0
320322  2  0  0  0  0
321323  1  0  0  0  0
323324  1  0  0  0  0
324325  1  0  0  0  0
325326  1  0  0  0  0
326327  1  0  0  0  0
326328  2  0  0  0  0
329330  1  0  0  0  0
330331  1  0  0  0  0
330332  1  0  0  0  0
331340  1  0  0  0  0
331333  2  0  0  0  0
332334  1  0  0  0  0
334335  1  0  0  0  0
335336  1  0  0  0  0
336337  1  0  0  0  0
337338  1  0  0  0  0
337339  2  0  0  0  0
340341  1  0  0  0  0
341342  1  0  0  0  0
341343  1  0  0  0  0
342351  1  0  0  0  0
342344  2  0  0  0  0
343345  1  0  0  0  0
345346  1  0  0  0  0
346347  1  0  0  0  0
347348  1  0  0  0  0
348349  1  0  0  0  0
348350  2  0  0  0  0
351352  1  0  0  0  0
352353  1  0  0  0  0
352354  1  0  0  0  0
353355  1  0  0  0  0
353356  2  0  0  0  0
354357  1  0  0  0  0
357358  1  0  0  0  0
358359  1  0  0  0  0
359360  1  0  0  0  0
360361  1  0  0  0  0
360362  2  0  0  0  0
M  END
>  <Mol_ID> (899)
2452

>  <Formula> (899)
C223H330N80O51

>  <MolWeight> (899)
4947.5117

>  <Item Name> (899)
APTSTAT3-9R

>  <Catalog Number> (899)
S8197

>  <Synonyms> (899)
N/A

>  <Target> (899)
STAT

>  <Form> (899)
Free Base

>  <URL> (899)
http://www.selleckchem.com/products/aptstat3-9r.html

>  <CAS Number> (899)
C223H330N80O51

>  <ALogP> (899)
-24.945

>  <HBA_Count> (899)
45

>  <HBD_Count> (899)
74

>  <Num_RotatableBonds> (899)
170

>  <Name> (899)
APTSTAT3-9R.cdx

$$$$
IC261.cdx
csChFnd80/08021710302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    7.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    5.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    8.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    7.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 18 23  2  0  0  0  0
M  END
>  <Mol_ID> (900)
2455

>  <Formula> (900)
C18H17NO4

>  <MolWeight> (900)
311.33188

>  <Item Name> (900)
IC261

>  <Catalog Number> (900)
S8237

>  <Synonyms> (900)
SU-5607

>  <Target> (900)
Casein Kinase

>  <Form> (900)
Free Base

>  <URL> (900)
http://www.selleckchem.com/products/ic261.html

>  <CAS Number> (900)
186611-52-9

>  <ALogP> (900)
2.681

>  <HBA_Count> (900)
4

>  <HBD_Count> (900)
1

>  <Num_RotatableBonds> (900)
4

>  <Name> (900)
IC261.cdx

$$$$
A-366.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    1.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2817    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3987    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    3.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  5  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (901)
2459

>  <Formula> (901)
C19H27N3O2

>  <MolWeight> (901)
329.43658

>  <Item Name> (901)
A-366

>  <Catalog Number> (901)
S7572

>  <Synonyms> (901)
N/A

>  <Target> (901)
Histone Methyltransferase

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/a-366.html

>  <CAS Number> (901)
1527503-11-2

>  <ALogP> (901)
2.467

>  <HBA_Count> (901)
3

>  <HBD_Count> (901)
1

>  <Num_RotatableBonds> (901)
6

>  <Name> (901)
A-366.cdx

$$$$
Urethane.cdx
csChFnd80/08021710302D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (902)
2478

>  <Formula> (902)
C3H7NO2

>  <MolWeight> (902)
89.09318

>  <Item Name> (902)
Urethane

>  <Catalog Number> (902)
S4544

>  <Synonyms> (902)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (902)
Others

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/urethane.html

>  <CAS Number> (902)
51-79-6

>  <ALogP> (902)
0.159

>  <HBA_Count> (902)
2

>  <HBD_Count> (902)
1

>  <Num_RotatableBonds> (902)
2

>  <Name> (902)
Urethane.cdx

$$$$
AMG337.cdx
csChFnd80/08021710302D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.9676   13.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   11.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   10.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   10.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797    9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   10.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   14.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    7.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254    7.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    8.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    6.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    5.2914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5365    3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    4.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    3.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    1.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4147    2.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    5.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    4.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (903)
2480

>  <Formula> (903)
C23H22FN7O3

>  <MolWeight> (903)
463.4642832

>  <Item Name> (903)
AMG 337

>  <Catalog Number> (903)
S8167

>  <Synonyms> (903)
N/A

>  <Target> (903)
c-Met

>  <Form> (903)
Free Base

>  <URL> (903)
http://www.selleckchem.com/products/amg-337.html

>  <CAS Number> (903)
1173699-31-4

>  <ALogP> (903)
1.188

>  <HBA_Count> (903)
7

>  <HBD_Count> (903)
0

>  <Num_RotatableBonds> (903)
7

>  <Name> (903)
AMG337.cdx

$$$$
SKF96365.cdx
csChFnd80/08021710302D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1326    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   10.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    9.2820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (904)
2482

>  <Formula> (904)
C22H27ClN2O3

>  <MolWeight> (904)
402.91438

>  <Item Name> (904)
SKF96365

>  <Catalog Number> (904)
S7999

>  <Synonyms> (904)
N/A

>  <Target> (904)
Calcium Channel

>  <Form> (904)
Hydrochloride

>  <URL> (904)
http://www.selleckchem.com/products/skf96365.html

>  <CAS Number> (904)
130495-35-1

>  <ALogP> (904)
4.114

>  <HBA_Count> (904)
4

>  <HBD_Count> (904)
0

>  <Num_RotatableBonds> (904)
10

>  <Name> (904)
SKF96365.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/08021710302D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (905)
2493

>  <Formula> (905)
C13H12N2O3S

>  <MolWeight> (905)
276.31098

>  <Item Name> (905)
Sulfabenzamide

>  <Catalog Number> (905)
S4576

>  <Synonyms> (905)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (905)
Antifection

>  <Form> (905)
Free Base

>  <URL> (905)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (905)
127-71-9

>  <ALogP> (905)
1.442

>  <HBA_Count> (905)
3

>  <HBD_Count> (905)
2

>  <Num_RotatableBonds> (905)
3

>  <Name> (905)
S4576 Sulfabenzamide.cdx

$$$$
NQDI-1.cdx
csChFnd80/08021710302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  6 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (906)
2500

>  <Formula> (906)
C19H13NO4

>  <MolWeight> (906)
319.31082

>  <Item Name> (906)
NQDI-1

>  <Catalog Number> (906)
S8289

>  <Synonyms> (906)
N/A

>  <Target> (906)
Caspase

>  <Form> (906)
Free Base

>  <URL> (906)
http://www.selleckchem.com/products/nqdi-1.html

>  <CAS Number> (906)
175026-96-7

>  <ALogP> (906)
2.469

>  <HBA_Count> (906)
4

>  <HBD_Count> (906)
1

>  <Num_RotatableBonds> (906)
3

>  <Name> (906)
NQDI-1.cdx

$$$$
Kobe0065.cdx
csChFnd80/08021710302D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (907)
2524

>  <Formula> (907)
C15H11ClF3N5O4S

>  <MolWeight> (907)
449.7921496

>  <Item Name> (907)
Kobe0065

>  <Catalog Number> (907)
S8303

>  <Synonyms> (907)
N/A

>  <Target> (907)
Rho

>  <Form> (907)
Free Base

>  <URL> (907)
http://www.selleckchem.com/products/kobe0065.html

>  <CAS Number> (907)
436133-68-5

>  <ALogP> (907)
5.921

>  <HBA_Count> (907)
0

>  <HBD_Count> (907)
3

>  <Num_RotatableBonds> (907)
8

>  <Name> (907)
Kobe0065.cdx

$$$$
MK-886 (L-663,536).cdx
csChFnd80/08021710302D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    9.0898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    7.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    7.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    9.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    8.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    9.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    6.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   11.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    9.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   11.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (908)
2525

>  <Formula> (908)
C27H34ClNO2S

>  <MolWeight> (908)
472.08236

>  <Item Name> (908)
MK-886 (L-663,536)

>  <Catalog Number> (908)
S8236

>  <Synonyms> (908)
L-663536

>  <Target> (908)
Lipoxygenase

>  <Form> (908)
Free Base

>  <URL> (908)
http://www.selleckchem.com/products/mk-886-l-663-536.html

>  <CAS Number> (908)
118414-82-7

>  <ALogP> (908)
8.114

>  <HBA_Count> (908)
1

>  <HBD_Count> (908)
0

>  <Num_RotatableBonds> (908)
8

>  <Name> (908)
MK-886 (L-663,536).cdx

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/08021710302D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.4674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  7  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (909)
2526

>  <Formula> (909)
C26H26N6O2S

>  <MolWeight> (909)
486.58864

>  <Item Name> (909)
Olmutinib (HM61713, BI 1482694)

>  <Catalog Number> (909)
S8294

>  <Synonyms> (909)
BI 1482694, HM61713, HM71224

>  <Target> (909)
EGFR

>  <Form> (909)
Free Base

>  <URL> (909)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

>  <CAS Number> (909)
1353550-13-6

>  <ALogP> (909)
5.449

>  <HBA_Count> (909)
4

>  <HBD_Count> (909)
2

>  <Num_RotatableBonds> (909)
7

>  <Name> (909)
Olmutinib (HM61713, BI 1482694).cdx

$$$$
IQ-1.cdx
csChFnd80/08021710302D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (910)
2546

>  <Formula> (910)
C21H22N4O2

>  <MolWeight> (910)
362.42498

>  <Item Name> (910)
IQ-1

>  <Catalog Number> (910)
S8248

>  <Synonyms> (910)
N/A

>  <Target> (910)
Wnt/beta-catenin

>  <Form> (910)
Free Base

>  <URL> (910)
http://www.selleckchem.com/products/iq-1.html

>  <CAS Number> (910)
331001-62-8

>  <ALogP> (910)
3.005

>  <HBA_Count> (910)
4

>  <HBD_Count> (910)
2

>  <Num_RotatableBonds> (910)
4

>  <Name> (910)
IQ-1.cdx

$$$$
5-Iodotubercidin.cdx
csChFnd80/08021710302D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1241    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (911)
2547

>  <Formula> (911)
C11H13IN4O4

>  <MolWeight> (911)
392.14979

>  <Item Name> (911)
5-Iodotubercidin

>  <Catalog Number> (911)
S8314

>  <Synonyms> (911)
NSC 113939, 5-ITu

>  <Target> (911)
Adenosine Receptor

>  <Form> (911)
Free Base

>  <URL> (911)
http://www.selleckchem.com/products/5-iodotubercidin.html

>  <CAS Number> (911)
24386-93-4

>  <ALogP> (911)
-0.525

>  <HBA_Count> (911)
3

>  <HBD_Count> (911)
4

>  <Num_RotatableBonds> (911)
2

>  <Name> (911)
5-Iodotubercidin.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/08021710302D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (912)
2577

>  <Formula> (912)
C9H5ClINO

>  <MolWeight> (912)
305.49957

>  <Item Name> (912)
Clioquinol

>  <Catalog Number> (912)
S4601

>  <Synonyms> (912)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (912)
Antifection

>  <Form> (912)
Free Base

>  <URL> (912)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (912)
130-26-7

>  <ALogP> (912)
3.016

>  <HBA_Count> (912)
1

>  <HBD_Count> (912)
1

>  <Num_RotatableBonds> (912)
0

>  <Name> (912)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4690 Vitamin E.cdx
csChFnd80/08021710302D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (913)
2586

>  <Formula> (913)
C29H50O2

>  <MolWeight> (913)
430.7061

>  <Item Name> (913)
Vitamin E

>  <Catalog Number> (913)
S4686

>  <Synonyms> (913)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (913)
COX,VEGFR

>  <Form> (913)
Free Base

>  <URL> (913)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (913)
59-02-9

>  <ALogP> (913)
10.44

>  <HBA_Count> (913)
1

>  <HBD_Count> (913)
1

>  <Num_RotatableBonds> (913)
12

>  <Name> (913)
S4690 Vitamin E.cdx

$$$$
CCF642.cdx
csChFnd80/08021710302D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    1.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5494    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1188    3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784    4.1176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882    3.4719    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4782    2.4819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
  7 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (914)
2591

>  <Formula> (914)
C15H10N2O4S3

>  <MolWeight> (914)
378.4459

>  <Item Name> (914)
CCF642

>  <Catalog Number> (914)
S8281

>  <Synonyms> (914)
AC1LYELL

>  <Target> (914)
Thioredoxin

>  <Form> (914)
Free Base

>  <URL> (914)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (914)
346640-08-2

>  <ALogP> (914)
4.579

>  <HBA_Count> (914)
2

>  <HBD_Count> (914)
0

>  <Num_RotatableBonds> (914)
4

>  <Name> (914)
CCF642.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/08021710302D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (915)
2596

>  <Formula> (915)
C26H28N4O4S

>  <MolWeight> (915)
492.58992

>  <Item Name> (915)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (915)
S7625

>  <Synonyms> (915)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (915)
PARP

>  <Form> (915)
Tosylate

>  <URL> (915)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (915)
1038915-73-9

>  <ALogP> (915)
4.267

>  <HBA_Count> (915)
2

>  <HBD_Count> (915)
2

>  <Num_RotatableBonds> (915)
4

>  <Name> (915)
MK-4827(Niraparib) tosylate.cdx

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/08021710302D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.9944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (916)
2598

>  <Formula> (916)
C13H7Cl2N3O

>  <MolWeight> (916)
292.12018

>  <Item Name> (916)
ITSA-1 (ITSA1)

>  <Catalog Number> (916)
S8323

>  <Synonyms> (916)
N/A

>  <Target> (916)
HDAC

>  <Form> (916)
Free Base

>  <URL> (916)
http://www.selleckchem.com/products/itsa-1-itsa1.html

>  <CAS Number> (916)
200626-61-5

>  <ALogP> (916)
4.418

>  <HBA_Count> (916)
3

>  <HBD_Count> (916)
0

>  <Num_RotatableBonds> (916)
1

>  <Name> (916)
ITSA-1 (ITSA1).cdx

$$$$
LY3023414.cdx
csChFnd80/08021710302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    6.5413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5496    7.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (917)
2600

>  <Formula> (917)
C23H26N4O3

>  <MolWeight> (917)
406.47754

>  <Item Name> (917)
LY3023414

>  <Catalog Number> (917)
S8322

>  <Synonyms> (917)
GTPL8918

>  <Target> (917)
Akt

>  <Form> (917)
Free Base

>  <URL> (917)
http://www.selleckchem.com/products/ly3023414.html

>  <CAS Number> (917)
1386874-06-1

>  <ALogP> (917)
1.883

>  <HBA_Count> (917)
4

>  <HBD_Count> (917)
0

>  <Num_RotatableBonds> (917)
5

>  <Name> (917)
LY3023414.cdx

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/08021710302D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0995    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    1.5985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7990    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9453    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3147    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0147    3.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0779    4.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    6.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  7  1  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (918)
2603

>  <Formula> (918)
C24H24FN7O

>  <MolWeight> (918)
445.4920632

>  <Item Name> (918)
Selonsertib (GS-4997)

>  <Catalog Number> (918)
S8292

>  <Synonyms> (918)
N/A

>  <Target> (918)
Caspase

>  <Form> (918)
Free Base

>  <URL> (918)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

>  <CAS Number> (918)
1448428-04-3

>  <ALogP> (918)
4.054

>  <HBA_Count> (918)
5

>  <HBD_Count> (918)
1

>  <Num_RotatableBonds> (918)
6

>  <Name> (918)
Selonsertib (GS-4997).cdx

$$$$
Ellagic acid.cdx
csChFnd80/08021710302D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (919)
2625

>  <Formula> (919)
C14H6O8

>  <MolWeight> (919)
302.19264

>  <Item Name> (919)
Ellagic acid

>  <Catalog Number> (919)
S1327

>  <Synonyms> (919)
N/A

>  <Target> (919)
Topoisomerases

>  <Form> (919)
Free Base

>  <URL> (919)
http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (919)
476-66-4

>  <ALogP> (919)
1.584

>  <Num_RotatableBonds> (919)
0

>  <Name> (919)
Ellagic acid.cdx

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/08021710302D

 18 13  0  0  0  0  0  0  0  0999 V2000
    2.8316    3.0899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8811    2.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    4.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    3.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   26.2775    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   12.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   12.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686   11.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (920)
2630

>  <Formula> (920)
C4H19NNaO10P2

>  <MolWeight> (920)
326.131652

>  <Item Name> (920)
Alendronate sodium trihydrate

>  <Catalog Number> (920)
S1624

>  <Synonyms> (920)
N/A

>  <Target> (920)
Others

>  <Form> (920)
Sodium Salt

>  <URL> (920)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (920)
121268-17-5

>  <ALogP> (920)
-1.825

>  <Num_RotatableBonds> (920)
5

>  <Name> (920)
ALENDRONATE SODIUM (alendronate sodium).cdx

$$$$
3.cdx
csChFnd80/08021710302D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.5495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2277    3.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2474    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (921)
2635

>  <Formula> (921)
C26H24F4N6O

>  <MolWeight> (921)
512.5019728

>  <Item Name> (921)
Taladegib (LY2940680)

>  <Catalog Number> (921)
S2157

>  <Synonyms> (921)
N/A

>  <Target> (921)
Hedgehog, Smoothened

>  <Form> (921)
Free Base

>  <URL> (921)
http://www.selleckchem.com/products/ly2940680.html

>  <CAS Number> (921)
1258861-20-9

>  <ALogP> (921)
4.892

>  <Num_RotatableBonds> (921)
5

>  <Name> (921)
3.cdx

$$$$
Vinblastine sulfate.cdx
csChFnd80/08021710302D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    5.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   13.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (922)
2656

>  <Formula> (922)
C46H60N4O13S

>  <MolWeight> (922)
909.0526

>  <Item Name> (922)
Vinblastine sulfate

>  <Catalog Number> (922)
S4505

>  <Synonyms> (922)
NSC49842

>  <Target> (922)
Microtubule Associated

>  <Form> (922)
Free Base

>  <URL> (922)
http://www.selleckchem.com/products/vinblastine-sulfate.html

>  <CAS Number> (922)
143-67-9

>  <ALogP> (922)
4.28

>  <HBA_Count> (922)
7

>  <HBD_Count> (922)
1

>  <Num_RotatableBonds> (922)
10

$$$$
