azd6244.cdx
csChFnd80/04192410092D

 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> (1)
6

>  <Formula> (1)
C17H15BrClFN4O3

>  <MolWeight> (1)
457.6814032

>  <Cat> (1)
S1008

>  <Name> (1)
Selumetinib (AZD6244)

>  <Synonyms> (1)
ARRY-142886

>  <Target> (1)
Apoptosis related,MEK

>  <Form> (1)
free base

>  <CAS> (1)
606143-52-6

>  <URL> (1)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/04192410092D

 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> (2)
13

>  <Formula> (2)
C53H84NO14P

>  <MolWeight> (2)
990.206121

>  <Cat> (2)
S1022

>  <Name> (2)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (2)
AP23573

>  <Target> (2)
FKBP,mTOR

>  <Form> (2)
free base

>  <CAS> (2)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/04192410092D

 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> (3)
21

>  <Formula> (3)
C28H22F3N7O

>  <MolWeight> (3)
529.5157896

>  <Cat> (3)
S1033

>  <Name> (3)
Nilotinib (AMN-107)

>  <Synonyms> (3)
AMN-107

>  <Target> (3)
AMPK,Autophagy,Bcr-Abl

>  <Form> (3)
free base

>  <CAS> (3)
641571-10-0

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

$$$$
untitled.cdx
csChFnd80/04192410092D

 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> (4)
23

>  <Formula> (4)
C16H14F3IN2O4

>  <MolWeight> (4)
482.1930396

>  <Cat> (4)
S1036

>  <Name> (4)
Mirdametinib (PD0325901)

>  <Synonyms> (4)
N/A

>  <Target> (4)
MEK

>  <Form> (4)
free base

>  <CAS> (4)
391210-10-9

>  <URL> (4)
http://selleckchem.com/products/PD-0325901.html

$$$$
1.cdx
csChFnd80/04192410092D

 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> (5)
26

>  <Formula> (5)
C19H16N4O3

>  <MolWeight> (5)
348.35534

>  <Cat> (5)
S1038

>  <Name> (5)
PI-103

>  <Synonyms> (5)
N/A

>  <Target> (5)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (5)
free base

>  <CAS> (5)
371935-74-9

>  <URL> (5)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/04192410092D

 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> (6)
27

>  <Formula> (6)
C51H79NO13

>  <MolWeight> (6)
914.17186

>  <Cat> (6)
S1039

>  <Name> (6)
Rapamycin (AY-22989)

>  <Synonyms> (6)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (6)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (6)
free base

>  <CAS> (6)
53123-88-9

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

$$$$

csChFnd80/04192410092D

 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> (7)
28

>  <Formula> (7)
C28H24ClF3N4O6S

>  <MolWeight> (7)
637.0265696

>  <Cat> (7)
S1040

>  <Name> (7)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (7)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (7)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (7)
Tosylate

>  <CAS> (7)
475207-59-1

>  <URL> (7)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$

csChFnd80/04192410092D

 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> (8)
48

>  <Formula> (8)
C25H23Cl2N5O

>  <MolWeight> (8)
480.38902

>  <Cat> (8)
S1078

>  <Name> (8)
MK-2206 2HCl

>  <Synonyms> (8)
N/A

>  <Target> (8)
Akt,Apoptosis related,Autophagy

>  <Form> (8)
Dihydrochloride

>  <CAS> (8)
1032350-13-2

>  <URL> (8)
http://selleckchem.com/products/MK-2206.html

$$$$
GDC-0879.cdx
csChFnd80/04192410092D

 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> (9)
65

>  <Formula> (9)
C19H18N4O2

>  <MolWeight> (9)
334.37182

>  <Cat> (9)
S1104

>  <Name> (9)
GDC-0879

>  <Synonyms> (9)
AR-00341677

>  <Target> (9)
Raf

>  <Form> (9)
free base

>  <CAS> (9)
905281-76-7

>  <URL> (9)
http://selleckchem.com/products/GDC-0879.html

$$$$
U0126-EtOH.cdx
csChFnd80/04192410092D

 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> (10)
68

>  <Formula> (10)
C20H22N6OS2

>  <MolWeight> (10)
426.55828

>  <Cat> (10)
S1102

>  <Name> (10)
U0126-EtOH

>  <Synonyms> (10)
N/A

>  <Target> (10)
Antiviral,Autophagy,MEK,Mitophagy

>  <Form> (10)
Ethanolate

>  <CAS> (10)
1173097-76-1

>  <URL> (10)
http://selleckchem.com/products/U0126.html

$$$$
untitled.cdx
csChFnd80/04192410092D

 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> (11)
70

>  <Formula> (11)
C28H39N7O3

>  <MolWeight> (11)
521.65436

>  <Cat> (11)
S1109

>  <Name> (11)
BI 2536

>  <Synonyms> (11)
N/A

>  <Target> (11)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (11)
free base

>  <CAS> (11)
755038-02-9

>  <URL> (11)
http://selleckchem.com/products/BI-2536.html

$$$$
Everolimus.cdx
csChFnd80/04192410092D

 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> (12)
74

>  <Formula> (12)
C53H83NO14

>  <MolWeight> (12)
958.22442

>  <Cat> (12)
S1120

>  <Name> (12)
Everolimus (RAD001)

>  <Synonyms> (12)
RAD001,SDZ-RAD, Afinitor

>  <Target> (12)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (12)
free base

>  <CAS> (12)
159351-69-6

>  <URL> (12)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
SRT1720.cdx
csChFnd80/04192410092D

 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> (13)
77

>  <Formula> (13)
C25H24ClN7OS

>  <MolWeight> (13)
506.02236

>  <Cat> (13)
S1129

>  <Name> (13)
SRT1720 HCl

>  <Synonyms> (13)
N/A

>  <Target> (13)
Autophagy,Sirtuin

>  <Form> (13)
Hydrochloride

>  <CAS> (13)
1001645-58-4

>  <URL> (13)
http://selleckchem.com/products/SRT1720.html

$$$$
untitled.cdx
csChFnd80/04192410092D

 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> (14)
92

>  <Formula> (14)
C17H14ClF2N3O3S

>  <MolWeight> (14)
413.8261664

>  <Cat> (14)
S1152

>  <Name> (14)
PLX-4720

>  <Synonyms> (14)
N/A

>  <Target> (14)
Raf

>  <Form> (14)
free base

>  <CAS> (14)
918505-84-7

>  <URL> (14)
http://selleckchem.com/products/PLX-4720.html

$$$$
untitled.cdx
csChFnd80/04192410092D

 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> (15)
101

>  <Formula> (15)
C21H20N4

>  <MolWeight> (15)
328.4103

>  <Cat> (15)
S1172

>  <Name> (15)
Serdemetan (JNJ-26854165)

>  <Synonyms> (15)
N/A

>  <Target> (15)
E3 Ligase ,p53

>  <Form> (15)
free base

>  <CAS> (15)
881202-45-5

>  <URL> (15)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

csChFnd80/04192410092D

 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> (16)
105

>  <Formula> (16)
C16H13NO3

>  <MolWeight> (16)
267.27932

>  <Cat> (16)
S1177

>  <Name> (16)
PD98059

>  <Synonyms> (16)
N/A

>  <Target> (16)
AhR,MEK

>  <Form> (16)
free base

>  <CAS> (16)
167869-21-8

>  <URL> (16)
http://selleckchem.com/products/PD-98059.html

$$$$
BAY 73-4506.cdx
csChFnd80/04192410092D

 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> (17)
106

>  <Formula> (17)
C21H15ClF4N4O3

>  <MolWeight> (17)
482.8154128

>  <Cat> (17)
S1178

>  <Name> (17)
Regorafenib (BAY 73-4506)

>  <Synonyms> (17)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (17)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (17)
free base

>  <CAS> (17)
755037-03-7

>  <URL> (17)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04192410092D

 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> (18)
124

>  <Formula> (18)
C27H30ClNO11

>  <MolWeight> (18)
579.9802

>  <Cat> (18)
S1208

>  <Name> (18)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (18)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (18)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (18)
Hydrochloride

>  <CAS> (18)
25316-40-9

>  <URL> (18)
http://selleckchem.com/products/Adriamycin.html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/04192410092D

 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> (19)
126

>  <Formula> (19)
C20H22N8O5

>  <MolWeight> (19)
454.43928

>  <Cat> (19)
S1210

>  <Name> (19)
Methotrexate (CL-14377)

>  <Synonyms> (19)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (19)
ADC Cytotoxin,DHFR

>  <Form> (19)
free base

>  <CAS> (19)
59-05-2

>  <URL> (19)
http://selleckchem.com/products/Abitrexate.html

$$$$
KU-0063794.cdx
csChFnd80/04192410092D

 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> (20)
134

>  <Formula> (20)
C25H31N5O4

>  <MolWeight> (20)
465.54474

>  <Cat> (20)
S1226

>  <Name> (20)
KU-0063794

>  <Synonyms> (20)
N/A

>  <Target> (20)
mTOR

>  <Form> (20)
free base

>  <CAS> (20)
938440-64-3

>  <URL> (20)
http://selleckchem.com/products/KU-0063794.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04192410092D

 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> (21)
138

>  <Formula> (21)
C19H26O3

>  <MolWeight> (21)
302.40794

>  <Cat> (21)
S1233

>  <Name> (21)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (21)
NSC 659853, 2-ME2

>  <Target> (21)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (21)
free base

>  <CAS> (21)
362-07-2

>  <URL> (21)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
WYE-354.cdx
csChFnd80/04192410092D

 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> (22)
156

>  <Formula> (22)
C24H29N7O5

>  <MolWeight> (22)
495.53096

>  <Cat> (22)
S1266

>  <Name> (22)
WYE-354

>  <Synonyms> (22)
N/A

>  <Target> (22)
mTOR

>  <Form> (22)
free base

>  <CAS> (22)
1062169-56-5

>  <URL> (22)
http://selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/04192410092D

 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> (23)
157

>  <Formula> (23)
C23H18ClF2N3O3S

>  <MolWeight> (23)
489.9221264

>  <Cat> (23)
S1267

>  <Name> (23)
Vemurafenib (PLX4032)

>  <Synonyms> (23)
RG7204, RO5185426,PLX4032

>  <Target> (23)
Autophagy,Raf

>  <Form> (23)
free base

>  <CAS> (23)
918504-65-1

>  <URL> (23)
http://selleckchem.com/products/PLX-4032.html

$$$$
Budesonide.cdx
csChFnd80/04192410092D

 35 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 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
    0.0000    0.0024    0.0000 O   0  0  0  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
    3.6331    3.4951    0.0000 C   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
    6.0580    3.5000    0.0000 H   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  1  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
    7.2704    5.6000    0.0000 C   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  2  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
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    8.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687    4.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1595    5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    6.4053    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
  2 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
  5 16  1  1  0  0  0
 15 17  1  1  0  0  0
 10 18  1  6  0  0  0
  9 19  1  1  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  6  0  0  0
 22 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
 26 32  1  6  0  0  0
 26 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (24)
164

>  <Formula> (24)
C25H34O6

>  <MolWeight> (24)
430.53386

>  <Cat> (24)
S1286

>  <Name> (24)
Budesonide

>  <Synonyms> (24)
Labazenit

>  <Target> (24)
Glucocorticoid Receptor

>  <Form> (24)
free base

>  <CAS> (24)
51333-22-3

>  <URL> (24)
http://selleckchem.com/products/Budesonide.html

$$$$
Deflazacort.cdx
csChFnd80/04192410092D

 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 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  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
   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    6.1527    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
    3.6373    4.8976    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
   10.2448    2.3713    0.0000 H   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
    7.2496    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    8.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    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
  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
 16 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
 20 22  1  0  0  0  0
  5 23  1  1  0  0  0
 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (25)
177

>  <Formula> (25)
C25H31NO6

>  <MolWeight> (25)
441.51674

>  <Cat> (25)
S1888

>  <Name> (25)
Deflazacort

>  <Synonyms> (25)
MDL 458

>  <Target> (25)
Glucocorticoid Receptor

>  <Form> (25)
free base

>  <CAS> (25)
14484-47-0

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

$$$$
Nicotinamide.cdx
csChFnd80/04192410092D

  9  9  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
    3.6331    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 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  2  0  0  0  0
M  END
>  <Mol_ID> (26)
186

>  <Formula> (26)
C6H6N2O

>  <MolWeight> (26)
122.12464

>  <Cat> (26)
S1899

>  <Name> (26)
Nicotinamide (NSC 13128)

>  <Synonyms> (26)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (26)
Sirtuin

>  <Form> (26)
free base

>  <CAS> (26)
98-92-0

>  <URL> (26)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04192410092D

 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> (27)
191

>  <Formula> (27)
C24H25FNNaO4

>  <MolWeight> (27)
433.4477732

>  <Cat> (27)
S1909

>  <Name> (27)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (27)
Vastin,XU-62-320

>  <Target> (27)
HMG-CoA Reductase

>  <Form> (27)
Sodium

>  <CAS> (27)
93957-55-2

>  <URL> (27)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/04192410092D

 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
    7.2704    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
    9.4248    5.7652    0.0000 O   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
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (28)
197

>  <Formula> (28)
C21H27FO6

>  <MolWeight> (28)
394.4338832

>  <Cat> (28)
S1933

>  <Name> (28)
Triamcinolone

>  <Synonyms> (28)
N/A

>  <Target> (28)
Glucocorticoid Receptor

>  <Form> (28)
free base

>  <CAS> (28)
124-94-7

>  <URL> (28)
http://selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
resveratrol.cdx
csChFnd80/04192410092D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    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
  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 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
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (29)
248

>  <Formula> (29)
C14H12O3

>  <MolWeight> (29)
228.24328

>  <Cat> (29)
S1396

>  <Name> (29)
Resveratrol (SRT501)

>  <Synonyms> (29)
trans-Resveratrol,SRT501

>  <Target> (29)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (29)
free base

>  <CAS> (29)
501-36-0

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

$$$$
FG-4592.cdx
csChFnd80/04192410092D

 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> (30)
283

>  <Formula> (30)
C19H16N2O5

>  <MolWeight> (30)
352.34074

>  <Cat> (30)
S1007

>  <Name> (30)
Roxadustat (FG-4592)

>  <Synonyms> (30)
ASP1517

>  <Target> (30)
Ferroptosis,HIF

>  <Form> (30)
free base

>  <CAS> (30)
808118-40-3

>  <URL> (30)
http://selleckchem.com/products/fg-4592.html

$$$$
AS-703026.cdx
csChFnd80/04192410092D

 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> (31)
292

>  <Formula> (31)
C15H15FIN3O3

>  <MolWeight> (31)
431.2007732

>  <Cat> (31)
S1475

>  <Name> (31)
Pimasertib (AS-703026)

>  <Synonyms> (31)
MSC1936369B, SAR 245509

>  <Target> (31)
MEK

>  <Form> (31)
free base

>  <CAS> (31)
1236699-92-5

>  <URL> (31)
http://selleckchem.com/products/AS703026.html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/04192410092D

 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
    0.0000    0.0024    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
    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  1  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
    3.6331    3.5000    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
    6.0580    3.4951    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
   10.8199    3.5000    0.0000 C   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
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    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
  2  7  2  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  5  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  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  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 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
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (32)
306

>  <Formula> (32)
C22H29FO5

>  <MolWeight> (32)
392.4610632

>  <Cat> (32)
S1500

>  <Name> (32)
Betamethasone

>  <Synonyms> (32)
NSC-39470, SCH-4831

>  <Target> (32)
Glucocorticoid Receptor

>  <Form> (32)
Free Base

>  <CAS> (32)
378-44-9

>  <URL> (32)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
P529.cdx
csChFnd80/04192410092D

 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> (33)
313

>  <Formula> (33)
C24H22O6

>  <MolWeight> (33)
406.42788

>  <Cat> (33)
S2238

>  <Name> (33)
Palomid 529 (P529)

>  <Synonyms> (33)
SG 00529

>  <Target> (33)
mTOR

>  <Form> (33)
free base

>  <CAS> (33)
914913-88-5

>  <URL> (33)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/04192410092D

 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> (34)
314

>  <Formula> (34)
C31H29N5O6S

>  <MolWeight> (34)
599.65686

>  <Cat> (34)
S1523

>  <Name> (34)
Voxtalisib (XL765) Analogue

>  <Synonyms> (34)
SAR245409

>  <Target> (34)
mTOR,PI3K

>  <Form> (34)
free base

>  <CAS> (34)
1349796-36-6

>  <URL> (34)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/04192410092D

 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> (35)
330

>  <Formula> (35)
C21H25ClO6

>  <MolWeight> (35)
408.8726

>  <Cat> (35)
S1548

>  <Name> (35)
Dapagliflozin (BMS-512148)

>  <Synonyms> (35)
BMS-512148

>  <Target> (35)
SGLT

>  <Form> (35)
free base

>  <CAS> (35)
461432-26-8

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

$$$$
AZD 8055.cdx
csChFnd80/04192410092D

 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> (36)
335

>  <Formula> (36)
C25H31N5O4

>  <MolWeight> (36)
465.54474

>  <Cat> (36)
S1555

>  <Name> (36)
AZD8055

>  <Synonyms> (36)
N/A

>  <Target> (36)
Apoptosis related,Autophagy,mTOR

>  <Form> (36)
free base

>  <CAS> (36)
1009298-09-2

>  <URL> (36)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/04192410092D

 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> (37)
336

>  <Formula> (37)
C13H13ClN2O

>  <MolWeight> (37)
248.70812

>  <Cat> (37)
S1541

>  <Name> (37)
Selisistat (EX 527)

>  <Synonyms> (37)
SEN0014196

>  <Target> (37)
Sirtuin

>  <Form> (37)
free base

>  <CAS> (37)
49843-98-3

>  <URL> (37)
http://selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/04192410092D

 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> (38)
337

>  <Formula> (38)
C20H31N3O2S2

>  <MolWeight> (38)
409.60904

>  <Cat> (38)
S1556

>  <Name> (38)
PHT-427

>  <Synonyms> (38)
CS-0223

>  <Target> (38)
Akt,PDPK1

>  <Form> (38)
free base

>  <CAS> (38)
1191951-57-1

>  <URL> (38)
http://selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/04192410092D

 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> (39)
340

>  <Formula> (39)
C20H20ClN3

>  <MolWeight> (39)
337.8459

>  <Cat> (39)
S1558

>  <Name> (39)
AT7867

>  <Synonyms> (39)
N/A

>  <Target> (39)
Akt,S6 Kinase

>  <Form> (39)
free base

>  <CAS> (39)
857531-00-1

>  <URL> (39)
http://selleckchem.com/products/AT7867.html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/04192410092D

 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> (40)
349

>  <Formula> (40)
C31H37N5O3

>  <MolWeight> (40)
527.65718

>  <Cat> (40)
S1574

>  <Name> (40)
Doramapimod (BIRB 796)

>  <Synonyms> (40)
N/A

>  <Target> (40)
JNK,p38 MAPK,Raf,Src

>  <Form> (40)
free base

>  <CAS> (40)
285983-48-4

>  <URL> (40)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/04192410092D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    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
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    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  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
  5 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
M  END
>  <Mol_ID> (41)
365

>  <Formula> (41)
C8H5F3N2OS

>  <MolWeight> (41)
234.1983096

>  <Cat> (41)
S1614

>  <Name> (41)
Riluzole (PK 26124)

>  <Synonyms> (41)
RP-54274, PK 26124

>  <Target> (41)
GluR,Sodium Channel

>  <Form> (41)
free base

>  <CAS> (41)
1744-22-5

>  <URL> (41)
http://selleckchem.com/products/Riluzole(Rilutek).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/04192410092D

 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> (42)
369

>  <Formula> (42)
C21H26O5

>  <MolWeight> (42)
358.42814

>  <Cat> (42)
S1622

>  <Name> (42)
Prednisone (NSC-10023)

>  <Synonyms> (42)
Adasone,NSC-10023

>  <Target> (42)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (42)
free base

>  <CAS> (42)
53-03-2

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

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/04192410092D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    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
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   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
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    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
  8 10  2  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
 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  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (43)
373

>  <Formula> (43)
C12H9N3O5S

>  <MolWeight> (43)
307.28196

>  <Cat> (43)
S1627

>  <Name> (43)
Nitazoxanide (NSC 697855)

>  <Synonyms> (43)
NTZ, NSC 697855

>  <Target> (43)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (43)
free base

>  <CAS> (43)
55981-09-4

>  <URL> (43)
http://selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/04192410092D

 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> (44)
374

>  <Formula> (44)
C24H31FO6

>  <MolWeight> (44)
434.4977432

>  <Cat> (44)
S1628

>  <Name> (44)
Triamcinolone Acetonide

>  <Synonyms> (44)
N/A

>  <Target> (44)
Glucocorticoid Receptor

>  <Form> (44)
free base

>  <CAS> (44)
76-25-5

>  <URL> (44)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
Artemisinin.cdx
csChFnd80/04192410092D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    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  1  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  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  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  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (45)
386

>  <Formula> (45)
C15H22O5

>  <MolWeight> (45)
282.33218

>  <Cat> (45)
S1282

>  <Name> (45)
Artemisinin

>  <Synonyms> (45)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (45)
ADC Cytotoxin,Anti-infection

>  <Form> (45)
free base

>  <CAS> (45)
63968-64-9

>  <URL> (45)
http://selleckchem.com/products/Artemisinin.html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/04192410092D

 35 38  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
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  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
    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
    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
    7.2704    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
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 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
M  END
>  <Mol_ID> (46)
399

>  <Formula> (46)
C24H31ClO7

>  <MolWeight> (46)
466.95174

>  <Cat> (46)
S1669

>  <Name> (46)
Loteprednol etabonate

>  <Synonyms> (46)
N/A

>  <Target> (46)
Glucocorticoid Receptor

>  <Form> (46)
free base

>  <CAS> (46)
82034-46-6

>  <URL> (46)
http://selleckchem.com/products/Loteprednol-etabonate.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/04192410092D

 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> (47)
405

>  <Formula> (47)
C10H20N2S4

>  <MolWeight> (47)
296.5392

>  <Cat> (47)
S1680

>  <Name> (47)
Disulfiram (NSC 190940)

>  <Synonyms> (47)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (47)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (47)
free base

>  <CAS> (47)
97-77-8

>  <URL> (47)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/04192410092D

 38 41  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  1  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
   10.8199    3.5000    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
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   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
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    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
  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
 16 23  1  1  0  0  0
 17 24  1  1  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
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  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  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (48)
408

>  <Formula> (48)
C28H37FO7

>  <MolWeight> (48)
504.5875832

>  <Cat> (48)
S1688

>  <Name> (48)
Betamethasone Dipropionate

>  <Synonyms> (48)
SCH 11460

>  <Target> (48)
Glucocorticoid Receptor

>  <Form> (48)
Free Base

>  <CAS> (48)
5593-20-4

>  <URL> (48)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/04192410092D

 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> (49)
409

>  <Formula> (49)
C22H28O5

>  <MolWeight> (49)
372.45472

>  <Cat> (49)
S1689

>  <Name> (49)
Meprednisone

>  <Synonyms> (49)
NSC 527579, SCH 4358

>  <Target> (49)
Glucocorticoid Receptor

>  <Form> (49)
free base

>  <CAS> (49)
1247-42-3

>  <URL> (49)
http://selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/04192410092D

 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 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  1  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
   10.8199    3.5000    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
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   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
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    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
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    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
  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
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  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
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (50)
410

>  <Formula> (50)
C27H37FO6

>  <MolWeight> (50)
476.5774832

>  <Cat> (50)
S1690

>  <Name> (50)
Betamethasone Valerate

>  <Synonyms> (50)
N/A

>  <Target> (50)
Glucocorticoid Receptor

>  <Form> (50)
free base

>  <CAS> (50)
2152-44-5

>  <URL> (50)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/04192410092D

 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> (51)
415

>  <Formula> (51)
C21H30O5

>  <MolWeight> (51)
362.4599

>  <Cat> (51)
S1696

>  <Name> (51)
Hydrocortisone (NSC 10483)

>  <Synonyms> (51)
Cortisol

>  <Target> (51)
Glucocorticoid Receptor

>  <Form> (51)
free base

>  <CAS> (51)
50-23-7

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/04192410092D

 34 38  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  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
   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
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    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
    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
   10.1248    2.2876    0.0000 H   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    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
 16 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (52)
416

>  <Formula> (52)
C24H32O6

>  <MolWeight> (52)
416.50728

>  <Cat> (52)
S1701

>  <Name> (52)
Desonide

>  <Synonyms> (52)
N/A

>  <Target> (52)
Glucocorticoid Receptor

>  <Form> (52)
free base

>  <CAS> (52)
638-94-8

>  <URL> (52)
http://selleckchem.com/products/Desonide.html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/04192410092D

 30 33  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  2  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
    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
    3.6373    6.2927    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    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
    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
   10.0019    6.0278    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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (53)
434

>  <Formula> (53)
C22H30O5

>  <MolWeight> (53)
374.4706

>  <Cat> (53)
S1733

>  <Name> (53)
Methylprednisolone (NSC-19987)

>  <Synonyms> (53)
NSC-19987,U 7532

>  <Target> (53)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (53)
free base

>  <CAS> (53)
83-43-2

>  <URL> (53)
http://selleckchem.com/products/Methylprednisolone.html

$$$$
Pitavastatin calcium.cdx
csChFnd80/04192410092D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  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  2  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  6  1  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 12  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  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
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  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  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
 40 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
 42 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
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 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
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (54)
444

>  <Formula> (54)
C50H46CaF2N2O8

>  <MolWeight> (54)
880.9836464

>  <Cat> (54)
S1759

>  <Name> (54)
Pitavastatin (NK-104) calcium

>  <Synonyms> (54)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (54)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (54)
Calcium salt

>  <CAS> (54)
147526-32-7

>  <URL> (54)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/04192410092D

 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> (55)
459

>  <Formula> (55)
C25H38O5

>  <MolWeight> (55)
418.56622

>  <Cat> (55)
S1792

>  <Name> (55)
Simvastatin (MK 733)

>  <Synonyms> (55)
MK-0733, MK 733

>  <Target> (55)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (55)
free base

>  <CAS> (55)
79902-63-9

>  <URL> (55)
http://selleckchem.com/products/Simvastatin(Zocor).html

$$$$
CTEP.cdx
csChFnd80/04192410092D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0657    4.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0632    6.6591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    5.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    3.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.8200    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
    0.9829    2.2075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.6401    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
  1  8  1  0  0  0  0
  8  9  3  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 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  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
 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> (56)
469

>  <Formula> (56)
C19H13ClF3N3O

>  <MolWeight> (56)
391.7742296

>  <Cat> (56)
S2861

>  <Name> (56)
CTEP (RO4956371)

>  <Synonyms> (56)
N/A

>  <Target> (56)
GluR

>  <Form> (56)
free base

>  <CAS> (56)
871362-31-1

>  <URL> (56)
http://selleckchem.com/products/ctep.html

$$$$
clemastine fumarate.cdx
csChFnd80/04192410092D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    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
 12 11  1  1  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
  8 17  1  1  0  0  0
  8 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
 13 24  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  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (57)
475

>  <Formula> (57)
C25H30ClNO5

>  <MolWeight> (57)
459.9624

>  <Cat> (57)
S1847

>  <Name> (57)
Clemastine (HS-592) fumarate

>  <Synonyms> (57)
HS-592 fumarate, Meclastine fumarate

>  <Target> (57)
Autophagy,Histamine Receptor,mTOR

>  <Form> (57)
Fumarate

>  <CAS> (57)
14976-57-9

>  <URL> (57)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Methylthiouracil.cdx
csChFnd80/04192410092D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   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
    4.2000    2.4249    0.0000 C   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
    2.1000    1.2124    0.0000 N   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
    0.0000    2.4249    0.0000 S   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
  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
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (58)
477

>  <Formula> (58)
C5H6N2OS

>  <MolWeight> (58)
142.17894

>  <Cat> (58)
S3138

>  <Name> (58)
Methylthiouracil

>  <Synonyms> (58)
NSC-193526, NSC-9378,MTU

>  <Target> (58)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (58)
free base

>  <CAS> (58)
56-04-2

>  <URL> (58)
http://selleckchem.com/products/methylthiouracil.html

$$$$
AZ628.cdx
csChFnd80/04192410092D

 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> (59)
544

>  <Formula> (59)
C27H25N5O2

>  <MolWeight> (59)
451.5197

>  <Cat> (59)
S2746

>  <Name> (59)
AZ 628

>  <Synonyms> (59)
N/A

>  <Target> (59)
Apoptosis related,Raf

>  <Form> (59)
free base

>  <CAS> (59)
878739-06-1

>  <URL> (59)
http://selleckchem.com/products/az628.html

$$$$

csChFnd80/04192410092D

 47 51  0  0  0  0  0  0  0  0999 V2000
    1.2389    8.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    6.0472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    4.2831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    5.1819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1094    9.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3219   10.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   11.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   10.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   12.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   12.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   10.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   13.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   11.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   11.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   13.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   14.5279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   14.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596   12.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596   13.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    9.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    7.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375    9.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    6.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    8.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722   11.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722   10.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846   12.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    9.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8971   11.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8971   10.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    6.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    4.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846    5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520    4.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4610    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  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
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 47  2  0  0  0  0
M  END
>  <Mol_ID> (60)
550

>  <Formula> (60)
C32H29F3N6O6

>  <MolWeight> (60)
650.6044696

>  <Cat> (60)
S2749

>  <Name> (60)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (60)
N/A

>  <Target> (60)
mTOR,PI3K

>  <Form> (60)
maleate

>  <CAS> (60)
1245537-68-1

>  <URL> (60)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
Canagliflozin.cdx
csChFnd80/04192410092D

 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> (61)
567

>  <Formula> (61)
C24H25FO5S

>  <MolWeight> (61)
444.5157032

>  <Cat> (61)
S2760

>  <Name> (61)
Canagliflozin (JNJ 28431754)

>  <Synonyms> (61)
TA 7284

>  <Target> (61)
SGLT

>  <Form> (61)
free base

>  <CAS> (61)
842133-18-0

>  <URL> (61)
http://selleckchem.com/products/canagliflozin.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/04192410092D

 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> (62)
580

>  <Formula> (62)
C14H12O3S2

>  <MolWeight> (62)
292.37328

>  <Cat> (62)
S2781

>  <Name> (62)
RITA (NSC 652287)

>  <Synonyms> (62)
N/A

>  <Target> (62)
E3 Ligase ,p53

>  <Form> (62)
free base

>  <CAS> (62)
213261-59-7

>  <URL> (62)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/04192410092D

 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> (63)
581

>  <Formula> (63)
C25H30N6O3

>  <MolWeight> (63)
462.5441

>  <Cat> (63)
S2783

>  <Name> (63)
Vistusertib (AZD2014)

>  <Synonyms> (63)
N/A

>  <Target> (63)
Apoptosis related,Autophagy,mTOR

>  <Form> (63)
free base

>  <CAS> (63)
1009298-59-2

>  <URL> (63)
http://selleckchem.com/products/azd2014.html

$$$$
VU 0357121.cdx
csChFnd80/04192410092D

 22 23  0  0  0  0  0  0  0  0999 V2000
    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
    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
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0024    0.0000 O   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
    2.4165    0.0024    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
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    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
  8 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
 13 14  1  0  0  0  0
 14 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
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (64)
597

>  <Formula> (64)
C17H17F2NO2

>  <MolWeight> (64)
305.3191864

>  <Cat> (64)
S2795

>  <Name> (64)
VU 0357121

>  <Synonyms> (64)
N/A

>  <Target> (64)
GluR

>  <Form> (64)
free base

>  <CAS> (64)
433967-28-3

>  <URL> (64)
http://selleckchem.com/products/vu-0357121.html

$$$$
Lonafarnib.cdx
csChFnd80/04192410092D

 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> (65)
598

>  <Formula> (65)
C27H31Br2ClN4O2

>  <MolWeight> (65)
638.82164

>  <Cat> (65)
S2797

>  <Name> (65)
Lonafarnib (SCH66336)

>  <Synonyms> (65)
SCH66336

>  <Target> (65)
Ras,Transferase

>  <Form> (65)
free base

>  <CAS> (65)
193275-84-2

>  <URL> (65)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/04192410092D

 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> (66)
601

>  <Formula> (66)
C26H22N2O2

>  <MolWeight> (66)
394.46508

>  <Cat> (66)
S2804

>  <Name> (66)
Sirtinol

>  <Synonyms> (66)
N/A

>  <Target> (66)
Sirtuin

>  <Form> (66)
free base

>  <CAS> (66)
410536-97-9

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

$$$$
GDC-0068.cdx
csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578   10.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6827    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0745    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    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
  6  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  1  0  0  0
 12 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
 11 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 11  1  0  0  0  0
 19 22  1  0  0  0  0
  7 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  7  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  1  1  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (67)
607

>  <Formula> (67)
C24H32ClN5O2

>  <MolWeight> (67)
457.99618

>  <Cat> (67)
S2808

>  <Name> (67)
Ipatasertib (GDC-0068)

>  <Synonyms> (67)
RG7440

>  <Target> (67)
Akt

>  <Form> (67)
free base

>  <CAS> (67)
1001264-89-6

>  <URL> (67)
http://selleckchem.com/products/gdc-0068.html

$$$$
GSK2118436.cdx
csChFnd80/04192410092D

 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> (68)
609

>  <Formula> (68)
C23H20F3N5O2S2

>  <MolWeight> (68)
519.5624096

>  <Cat> (68)
S2807

>  <Name> (68)
Dabrafenib (GSK2118436)

>  <Synonyms> (68)
GSK2118436A

>  <Target> (68)
Raf

>  <Form> (68)
free base

>  <CAS> (68)
1195765-45-7

>  <URL> (68)
http://selleckchem.com/products/dabrafenib-gsk2118436.html

$$$$
Torin 2.cdx
csChFnd80/04192410092D

 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> (69)
611

>  <Formula> (69)
C24H15F3N4O

>  <MolWeight> (69)
432.3973096

>  <Cat> (69)
S2817

>  <Name> (69)
Torin 2

>  <Synonyms> (69)
N/A

>  <Target> (69)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (69)
free base

>  <CAS> (69)
1223001-51-1

>  <URL> (69)
http://selleckchem.com/products/torin-2.html

$$$$
Pravastatin sodium.cdx
csChFnd80/04192410092D

 32 32  0  0  0  0  0  0  0  0999 V2000
    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  1  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
    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   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
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    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
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    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  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  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  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 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (70)
616

>  <Formula> (70)
C23H35NaO7

>  <MolWeight> (70)
446.50957

>  <Cat> (70)
S3036

>  <Name> (70)
Pravastatin sodium

>  <Synonyms> (70)
CS-514 Sodium

>  <Target> (70)
HMG-CoA Reductase

>  <Form> (70)
sodium

>  <CAS> (70)
81131-70-6

>  <URL> (70)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Quercetin.cdx
csChFnd80/04192410092D

 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> (71)
619

>  <Formula> (71)
C15H10O7

>  <MolWeight> (71)
302.2357

>  <Cat> (71)
S2391

>  <Name> (71)
Quercetin (NSC 9221)

>  <Synonyms> (71)
Sophoretin, C.I. 75720

>  <Target> (71)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (71)
Free Base

>  <CAS> (71)
117-39-5

>  <URL> (71)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Salidroside.cdx
csChFnd80/04192410092D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  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 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
    3.6331    3.4951    0.0000 C   0  0  1  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    4.1927    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
    4.8413    4.1927    0.0000 O   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
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    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
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    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
    6.0538   11.8879    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
    4.8413    1.3976    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
  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
  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
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (72)
623

>  <Formula> (72)
C14H20O7

>  <MolWeight> (72)
300.3044

>  <Cat> (72)
S2396

>  <Name> (72)
Salidroside

>  <Synonyms> (72)
Rhodioloside

>  <Target> (72)
Mitophagy,mTOR,PREP

>  <Form> (72)
free base

>  <CAS> (72)
10338-51-9

>  <URL> (72)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
AZD8330.cdx
csChFnd80/04192410092D

 25 26  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 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    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    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   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
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    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  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 10  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 11 19  1  0  0  0  0
 16 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
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (73)
636

>  <Formula> (73)
C16H17FIN3O4

>  <MolWeight> (73)
461.2267532

>  <Cat> (73)
S2134

>  <Name> (73)
AZD8330

>  <Synonyms> (73)
ARRY704

>  <Target> (73)
MEK

>  <Form> (73)
free base

>  <CAS> (73)
869357-68-6

>  <URL> (73)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
raf265.cdx
csChFnd80/04192410092D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.7422    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    4.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753    7.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0084    5.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0084    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2167    7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4956    6.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4324    7.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    8.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8199    7.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399    8.9094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3874    6.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199    7.7807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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
  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 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
 24 27  1  0  0  0  0
 15 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
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
>  <Mol_ID> (74)
650

>  <Formula> (74)
C24H16F6N6O

>  <MolWeight> (74)
518.4138592

>  <Cat> (74)
S2161

>  <Name> (74)
RAF265 (CHIR-265)

>  <Synonyms> (74)
N/A

>  <Target> (74)
Apoptosis related,Raf,VEGFR

>  <Form> (74)
free base

>  <CAS> (74)
927880-90-8

>  <URL> (74)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$
PP442.cdx
csChFnd80/04192410092D

 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> (75)
679

>  <Formula> (75)
C16H16N6O

>  <MolWeight> (75)
308.33784

>  <Cat> (75)
S2218

>  <Name> (75)
Torkinib (PP242)

>  <Synonyms> (75)
N/A

>  <Target> (75)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (75)
free base

>  <CAS> (75)
1092351-67-1

>  <URL> (75)
http://selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/04192410092D

 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> (76)
681

>  <Formula> (76)
C27H27N5O2

>  <MolWeight> (76)
453.53558

>  <Cat> (76)
S2220

>  <Name> (76)
SB590885

>  <Synonyms> (76)
N/A

>  <Target> (76)
Raf

>  <Form> (76)
free base

>  <CAS> (76)
405554-55-4

>  <URL> (76)
http://selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04192410092D

 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> (77)
682

>  <Formula> (77)
C22H18O11

>  <MolWeight> (77)
458.37172

>  <Cat> (77)
S2250

>  <Name> (77)
(-)-Epigallocatechin Gallate

>  <Synonyms> (77)
EGCG

>  <Target> (77)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (77)
free base

>  <CAS> (77)
989-51-5

>  <URL> (77)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/04192410092D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.3444    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 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  5  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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (78)
683

>  <Formula> (78)
C18H16O7

>  <MolWeight> (78)
344.31544

>  <Cat> (78)
S2252

>  <Name> (78)
(+)-Usniacin

>  <Synonyms> (78)
D-Usnic Acid

>  <Target> (78)
Others

>  <Form> (78)
free base

>  <CAS> (78)
7562-61-0

>  <URL> (78)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
MPEP.cdx
csChFnd80/04192410092D

 15 16  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
    9.8000    1.2124    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
    7.7000    0.0000    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
    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8000    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    0.0000    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    2.4249    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
    9.8000    3.6373    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  3  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
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (79)
694

>  <Formula> (79)
C14H11N

>  <MolWeight> (79)
193.24384

>  <Cat> (79)
S2809

>  <Name> (79)
MPEP

>  <Synonyms> (79)
N/A

>  <Target> (79)
GluR

>  <Form> (79)
free base

>  <CAS> (79)
96206-92-7

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

$$$$
Chlorogenic acid.cdx
csChFnd80/04192410092D

 25 26  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  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  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  2  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    3.4951    0.0000 O   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
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  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
    6.0496    4.1927    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
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    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
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 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 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
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (80)
702

>  <Formula> (80)
C16H18O9

>  <MolWeight> (80)
354.30872

>  <Cat> (80)
S2280

>  <Name> (80)
Chlorogenic Acid

>  <Synonyms> (80)
NSC 407296, Heriguard

>  <Target> (80)
Others

>  <Form> (80)
free base

>  <CAS> (80)
327-97-9

>  <URL> (80)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Fisetin.cdx
csChFnd80/04192410092D

 21 23  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
    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
   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
  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
  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
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (81)
714

>  <Formula> (81)
C15H10O6

>  <MolWeight> (81)
286.2363

>  <Cat> (81)
S2298

>  <Name> (81)
Fisetin

>  <Synonyms> (81)
N/A

>  <Target> (81)
Sirtuin

>  <Form> (81)
free base

>  <CAS> (81)
528-48-3

>  <URL> (81)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Honokiol.cdx
csChFnd80/04192410092D

 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> (82)
724

>  <Formula> (82)
C18H18O2

>  <MolWeight> (82)
266.33432

>  <Cat> (82)
S2310

>  <Name> (82)
Honokiol (NSC 293100)

>  <Synonyms> (82)
N/A

>  <Target> (82)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (82)
free base

>  <CAS> (82)
35354-74-6

>  <URL> (82)
http://selleckchem.com/products/Honokiol.html

$$$$
Oridonin.cdx
csChFnd80/04192410092D

 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> (83)
743

>  <Formula> (83)
C20H28O6

>  <MolWeight> (83)
364.43272

>  <Cat> (83)
S2335

>  <Name> (83)
Oridonin (NSC-250682)

>  <Synonyms> (83)
Isodonol, Rubescenin

>  <Target> (83)
Akt,Bacterial

>  <Form> (83)
free base

>  <CAS> (83)
28957-04-2

>  <URL> (83)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
Parthenolide.cdx
csChFnd80/04192410092D

 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> (84)
748

>  <Formula> (84)
C15H20O3

>  <MolWeight> (84)
248.3175

>  <Cat> (84)
S2341

>  <Name> (84)
(-)-Parthenolide

>  <Synonyms> (84)
N/A

>  <Target> (84)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (84)
free base

>  <CAS> (84)
20554-84-1

>  <URL> (84)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/04192410092D

 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> (85)
749

>  <Formula> (85)
C15H14O5

>  <MolWeight> (85)
274.26866

>  <Cat> (85)
S2342

>  <Name> (85)
Phloretin (RJC 02792)

>  <Synonyms> (85)
NSC 407292, Dihydronaringenin

>  <Target> (85)
SGLT

>  <Form> (85)
free base

>  <CAS> (85)
60-82-2

>  <URL> (85)
http://selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/04192410092D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    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
    8.4828    2.7951    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
    7.2704    4.8951    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
    6.0580    6.9951    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
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    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
    3.6331    8.3951    0.0000 C   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
    1.2082    8.3951    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
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    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
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 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
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (86)
750

>  <Formula> (86)
C21H24O10

>  <MolWeight> (86)
436.40926

>  <Cat> (86)
S2343

>  <Name> (86)
Phlorizin

>  <Synonyms> (86)
Phloridzin

>  <Target> (86)
ATPase,SGLT

>  <Form> (86)
free base

>  <CAS> (86)
60-81-1

>  <URL> (86)
http://selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Dihydromyricetin.cdx
csChFnd80/04192410092D

 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> (87)
758

>  <Formula> (87)
C15H12O8

>  <MolWeight> (87)
320.25098

>  <Cat> (87)
S2399

>  <Name> (87)
Dihydromyricetin

>  <Synonyms> (87)
Ampeloptin

>  <Target> (87)
GABA Receptor,ROS

>  <Form> (87)
free base

>  <CAS> (87)
27200-12-0

>  <URL> (87)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sophocarpine.cdx
csChFnd80/04192410092D

 22 25  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    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    5.5951    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
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    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
    4.8497    0.6951    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  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
  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
 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
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (88)
761

>  <Formula> (88)
C15H22N2O

>  <MolWeight> (88)
246.34798

>  <Cat> (88)
S2405

>  <Name> (88)
Sophocarpine

>  <Synonyms> (88)
N/A

>  <Target> (88)
Potassium Channel

>  <Form> (88)
free base

>  <CAS> (88)
6483-15-4

>  <URL> (88)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/04192410092D

 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> (89)
762

>  <Formula> (89)
C15H10O4

>  <MolWeight> (89)
254.2375

>  <Cat> (89)
S2406

>  <Name> (89)
Chrysophanic Acid

>  <Synonyms> (89)
Chrysophanol

>  <Target> (89)
EGFR,mTOR

>  <Form> (89)
free base

>  <CAS> (89)
481-74-3

>  <URL> (89)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/04192410092D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    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
  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 11  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
M  END
>  <Mol_ID> (90)
767

>  <Formula> (90)
C18H29ClN2O

>  <MolWeight> (90)
324.88866

>  <Cat> (90)
S2454

>  <Name> (90)
Bupivacaine HCl

>  <Synonyms> (90)
N/A

>  <Target> (90)
Sodium Channel

>  <Form> (90)
Hydrochloride

>  <CAS> (90)
18010-40-7

>  <URL> (90)
http://selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Fenbendazole.cdx
csChFnd80/04192410092D

 21 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    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    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    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
    7.2704    2.1024    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
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (91)
777

>  <Formula> (91)
C15H13N3O2S

>  <MolWeight> (91)
299.34762

>  <Cat> (91)
S2468

>  <Name> (91)
Fenbendazole

>  <Synonyms> (91)
Fenbendazol,Phenbendasol

>  <Target> (91)
Parasite

>  <Form> (91)
free base

>  <CAS> (91)
43210-67-9

>  <URL> (91)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
GSK2126458.cdx
csChFnd80/04192410092D

 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> (92)
802

>  <Formula> (92)
C25H17F2N5O3S

>  <MolWeight> (92)
505.4959864

>  <Cat> (92)
S2658

>  <Name> (92)
Omipalisib (GSK2126458)

>  <Synonyms> (92)
GSK458

>  <Target> (92)
Autophagy,mTOR,PI3K

>  <Form> (92)
free base

>  <CAS> (92)
1086062-66-9

>  <URL> (92)
http://selleckchem.com/products/gsk2126458.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/04192410092D

 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> (93)
840

>  <Formula> (93)
C10H16ClN5

>  <MolWeight> (93)
241.72054

>  <Cat> (93)
S2542

>  <Name> (93)
Phenformin (NSC-756501) HCl

>  <Synonyms> (93)
Phenethylbiguanide HCl

>  <Target> (93)
AMPK

>  <Form> (93)
Hydrochloride

>  <CAS> (93)
834-28-6

>  <URL> (93)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
OSI-027.cdx
csChFnd80/04192410092D

 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> (94)
845

>  <Formula> (94)
C21H22N6O3

>  <MolWeight> (94)
406.43778

>  <Cat> (94)
S2624

>  <Name> (94)
OSI-027

>  <Synonyms> (94)
ASP4786, CERC 006, AEVI-006

>  <Target> (94)
Autophagy,mTOR

>  <Form> (94)
free base

>  <CAS> (94)
936890-98-1

>  <URL> (94)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/04192410092D

 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> (95)
846

>  <Formula> (95)
C17H17N7

>  <MolWeight> (95)
319.36378

>  <Cat> (95)
S2622

>  <Name> (95)
PP121

>  <Synonyms> (95)
N/A

>  <Target> (95)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (95)
free base

>  <CAS> (95)
1092788-83-4

>  <URL> (95)
http://selleckchem.com/products/PP121.html

$$$$
Cortisone acetate.cdx
csChFnd80/04192410092D

 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> (96)
852

>  <Formula> (96)
C23H30O6

>  <MolWeight> (96)
402.4807

>  <Cat> (96)
S2559

>  <Name> (96)
Cortisone acetate

>  <Synonyms> (96)
Cortone,NSC 49420

>  <Target> (96)
Glucocorticoid Receptor

>  <Form> (96)
free base

>  <CAS> (96)
50-04-4

>  <URL> (96)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
CCT128930.cdx
csChFnd80/04192410092D

 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> (97)
862

>  <Formula> (97)
C18H20ClN5

>  <MolWeight> (97)
341.8379

>  <Cat> (97)
S2635

>  <Name> (97)
CCT128930

>  <Synonyms> (97)
N/A

>  <Target> (97)
Akt,Apoptosis related,Autophagy

>  <Form> (97)
free base

>  <CAS> (97)
885499-61-6

>  <URL> (97)
http://selleckchem.com/products/cct128930.html

$$$$
A-674563.cdx
csChFnd80/04192410092D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    7.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5644    2.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1111    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  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
 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  1  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (98)
868

>  <Formula> (98)
C22H22N4O

>  <MolWeight> (98)
358.43628

>  <Cat> (98)
S2670

>  <Name> (98)
A-674563

>  <Synonyms> (98)
N/A

>  <Target> (98)
Akt,CDK,PKA

>  <Form> (98)
free base

>  <CAS> (98)
552325-73-2

>  <URL> (98)
http://selleckchem.com/products/a-674563.html

$$$$
WAY-600.cdx
csChFnd80/04192410092D

 37 43  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    9.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    7.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667    8.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   11.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   11.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   13.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   11.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4708    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7770    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2713    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3748    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9422    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5728    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
  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
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  9 16  1  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
 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 24  1  0  0  0  0
 24 19  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 25  1  0  0  0  0
 28 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
M  END
>  <Mol_ID> (99)
882

>  <Formula> (99)
C28H30N8O

>  <MolWeight> (99)
494.5908

>  <Cat> (99)
S2689

>  <Name> (99)
WAY-600

>  <Synonyms> (99)
N/A

>  <Target> (99)
mTOR

>  <Form> (99)
free base

>  <CAS> (99)
1062159-35-6

>  <URL> (99)
http://selleckchem.com/products/way-600.html

$$$$
WYE125132.cdx
csChFnd80/04192410092D

 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> (100)
883

>  <Formula> (100)
C27H33N7O4

>  <MolWeight> (100)
519.59542

>  <Cat> (100)
S2661

>  <Name> (100)
WYE-125132 (WYE-132)

>  <Synonyms> (100)
N/A

>  <Target> (100)
mTOR

>  <Form> (100)
free base

>  <CAS> (100)
1144068-46-1

>  <URL> (100)
http://selleckchem.com/products/wye-125132.html

$$$$
937174-76-0.cdx
csChFnd80/04192410092D

 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> (101)
891

>  <Formula> (101)
C21H27N7O3

>  <MolWeight> (101)
425.48418

>  <Cat> (101)
S1113

>  <Name> (101)
GSK690693

>  <Synonyms> (101)
N/A

>  <Target> (101)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (101)
free base

>  <CAS> (101)
937174-76-0

>  <URL> (101)
http://selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/04192410092D

 37 41  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  2  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  2  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
    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
    3.6373    6.2927    0.0000 O   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
    8.2395    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   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
    9.5918    7.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    6.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    8.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441    6.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    8.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    8.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    9.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295   10.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6295   10.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5319   12.0031    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
  7 25  1  6  0  0  0
 11 26  1  6  0  0  0
 17 27  1  6  0  0  0
 16 28  1  6  0  0  0
 27 29  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
 23 32  1  0  0  0  0
 23 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
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (102)
892

>  <Formula> (102)
C26H32F2O7

>  <MolWeight> (102)
494.5248864

>  <Cat> (102)
S2608

>  <Name> (102)
Fluocinonide

>  <Synonyms> (102)
Vanos,nsc 101791

>  <Target> (102)
Glucocorticoid Receptor

>  <Form> (102)
free base

>  <CAS> (102)
356-12-7

>  <URL> (102)
http://selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Prednisolone acetate.cdx
csChFnd80/04192410092D

 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  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
    8.2395    5.9849    0.0000 C   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
    6.8919    6.3460    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
    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
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    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  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 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
M  END
>  <Mol_ID> (103)
897

>  <Formula> (103)
C23H30O6

>  <MolWeight> (103)
402.4807

>  <Cat> (103)
S2570

>  <Name> (103)
Prednisolone Acetate

>  <Synonyms> (103)
Omnipred,Prednisolone-21-acetate

>  <Target> (103)
Glucocorticoid Receptor

>  <Form> (103)
free base

>  <CAS> (103)
52-21-1

>  <URL> (103)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Clinofbrate.cdx
csChFnd80/04192410092D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4211    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9087    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8803    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   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
    2.0927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    4.5158    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
  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  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
 11 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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 16 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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (104)
899

>  <Formula> (104)
C28H36O6

>  <MolWeight> (104)
468.58184

>  <Cat> (104)
S2664

>  <Name> (104)
Clinofibrate

>  <Synonyms> (104)
N/A

>  <Target> (104)
HMG-CoA Reductase

>  <Form> (104)
free base

>  <CAS> (104)
30299-08-2

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

$$$$
GSK1120212.cdx
csChFnd80/04192410092D

 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> (105)
900

>  <Formula> (105)
C26H23FIN5O4

>  <MolWeight> (105)
615.3947932

>  <Cat> (105)
S2673

>  <Name> (105)
Trametinib (GSK1120212)

>  <Synonyms> (105)
JTP-74057, Mekinist

>  <Target> (105)
Apoptosis related,Autophagy,MEK

>  <Form> (105)
free base

>  <CAS> (105)
871700-17-3

>  <URL> (105)
http://selleckchem.com/products/gsk1120212-jtp-74057.html

$$$$
A769662.cdx
csChFnd80/04192410092D

 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> (106)
909

>  <Formula> (106)
C20H12N2O3S

>  <MolWeight> (106)
360.38588

>  <Cat> (106)
S2697

>  <Name> (106)
A-769662

>  <Synonyms> (106)
N/A

>  <Target> (106)
AMPK,Fatty Acid Synthase

>  <Form> (106)
free base

>  <CAS> (106)
844499-71-4

>  <URL> (106)
http://selleckchem.com/products/a-769662.html

$$$$
ZM336372.cdx
csChFnd80/04192410092D

 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> (107)
915

>  <Formula> (107)
C23H23N3O3

>  <MolWeight> (107)
389.44702

>  <Cat> (107)
S2720

>  <Name> (107)
ZM 336372

>  <Synonyms> (107)
Zinc00581684

>  <Target> (107)
Raf

>  <Form> (107)
free base

>  <CAS> (107)
208260-29-1

>  <URL> (107)
http://selleckchem.com/products/zm-336372.html

$$$$
GDC 0980.cdx
csChFnd80/04192410092D

 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> (108)
921

>  <Formula> (108)
C23H30N8O3S

>  <MolWeight> (108)
498.6011

>  <Cat> (108)
S2696

>  <Name> (108)
Apitolisib (GDC-0980)

>  <Synonyms> (108)
RG7422, GNE 390

>  <Target> (108)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (108)
free base

>  <CAS> (108)
1032754-93-0

>  <URL> (108)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
INK 128.cdx
csChFnd80/04192410092D

 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> (109)
933

>  <Formula> (109)
C15H15N7O

>  <MolWeight> (109)
309.3259

>  <Cat> (109)
S2811

>  <Name> (109)
Sapanisertib (MLN0128)

>  <Synonyms> (109)
INK 128,TAK-228

>  <Target> (109)
mTOR

>  <Form> (109)
free base

>  <CAS> (109)
1224844-38-5

>  <URL> (109)
http://selleckchem.com/products/ink128.html

$$$$
PF-04691502.cdx
csChFnd80/04192410092D

 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> (110)
945

>  <Formula> (110)
C22H27N5O4

>  <MolWeight> (110)
425.48088

>  <Cat> (110)
S2743

>  <Name> (110)
PF-04691502

>  <Synonyms> (110)
PF4691502

>  <Target> (110)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (110)
free base

>  <CAS> (110)
1013101-36-4

>  <URL> (110)
http://selleckchem.com/products/pf-04691502.html

$$$$
Fluticasone propionate.cdx
csChFnd80/04192410092D

 36 39  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  2  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  2  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
    3.6331    4.8951    0.0000 C   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
    3.6373    6.2927    0.0000 O   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
    8.6019    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   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
   10.8248    4.8951    0.0000 C   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
   11.2143    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    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  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
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 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
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (111)
950

>  <Formula> (111)
C25H31F3O5S

>  <MolWeight> (111)
500.5708496

>  <Cat> (111)
S1992

>  <Name> (111)
Fluticasone propionate

>  <Synonyms> (111)
CCI-187881

>  <Target> (111)
Glucocorticoid Receptor

>  <Form> (111)
free base

>  <CAS> (111)
80474-14-2

>  <URL> (111)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Mometasone furoate.cdx
csChFnd80/04192410092D

 37 41  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
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 Cl  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
    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    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  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 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 33  1  0  0  0  0
M  END
>  <Mol_ID> (112)
955

>  <Formula> (112)
C27H30Cl2O6

>  <MolWeight> (112)
521.4295

>  <Cat> (112)
S1987

>  <Name> (112)
Mometasone furoate

>  <Synonyms> (112)
SCH-32088,mometasone 17-furoate

>  <Target> (112)
Glucocorticoid Receptor

>  <Form> (112)
Furoate

>  <CAS> (112)
83919-23-7

>  <URL> (112)
http://selleckchem.com/products/mometasone-furoate.html

$$$$
Clobetasol propionate.cdx
csChFnd80/04192410092D

 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 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  1  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
    9.8143    5.3326    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
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   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
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  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
  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
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  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
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (113)
975

>  <Formula> (113)
C25H32ClFO5

>  <MolWeight> (113)
466.9699832

>  <Cat> (113)
S2584

>  <Name> (113)
Clobetasol propionate

>  <Synonyms> (113)
CGP9555, CCl 4725

>  <Target> (113)
Glucocorticoid Receptor

>  <Form> (113)
free base

>  <CAS> (113)
25122-46-7

>  <URL> (113)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Genipin.cdx
csChFnd80/04192410092D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    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
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   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 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
    3.6289    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    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  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
  3 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
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (114)
988

>  <Formula> (114)
C11H14O5

>  <MolWeight> (114)
226.22586

>  <Cat> (114)
S2412

>  <Name> (114)
Genipin

>  <Synonyms> (114)
(+)-Genipin

>  <Target> (114)
Apoptosis related

>  <Form> (114)
free base

>  <CAS> (114)
6902-77-8

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

$$$$
Paeoniflorin.cdx
csChFnd80/04192410092D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9709    8.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5786    8.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    7.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6543    6.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2237    7.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1833    8.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    6.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8668    6.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    4.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    9.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    5.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    8.0260    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  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
 13  9  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 13  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
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  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  2  0  0  0  0
 33 28  1  0  0  0  0
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (115)
993

>  <Formula> (115)
C23H28O11

>  <MolWeight> (115)
480.46182

>  <Cat> (115)
S2410

>  <Name> (115)
Paeoniflorin (NSC 178886)

>  <Synonyms> (115)
NSC 178886,Peoniflorin

>  <Target> (115)
COX,HIF

>  <Form> (115)
free base

>  <CAS> (115)
23180-57-6

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

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/04192410092D

 17 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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    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
    4.8413    0.7049    0.0000 O   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
    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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (116)
1015

>  <Formula> (116)
C14H22N2O

>  <MolWeight> (116)
234.33728

>  <Cat> (116)
S1357

>  <Name> (116)
Lidocaine

>  <Synonyms> (116)
Alphacaine

>  <Target> (116)
Histamine Receptor

>  <Form> (116)
Free Base

>  <CAS> (116)
137-58-6

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

$$$$
ADX47273.cdx
csChFnd80/04192410092D

 27 30  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 F   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 N   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
    7.2746    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  1  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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    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
  4  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
 14 16  1  1  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  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
M  END
>  <Mol_ID> (117)
1018

>  <Formula> (117)
C20H17F2N3O2

>  <MolWeight> (117)
369.3646864

>  <Cat> (117)
S2690

>  <Name> (117)
ADX-47273

>  <Synonyms> (117)
BA 94673139

>  <Target> (117)
GluR

>  <Form> (117)
free base

>  <CAS> (117)
851881-60-2

>  <URL> (117)
http://selleckchem.com/products/adx-47273.html

$$$$
Sodium salicylate.cdx
csChFnd80/04192410092D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    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  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
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (118)
1021

>  <Formula> (118)
C7H6NaO3

>  <MolWeight> (118)
161.11051

>  <Cat> (118)
S3137

>  <Name> (118)
Sodium salicylate

>  <Synonyms> (118)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (118)
NF-¦ÊB

>  <Form> (118)
sodium salt

>  <CAS> (118)
54-21-7

>  <URL> (118)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/04192410092D

 38 41  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  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    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
    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
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  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
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   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
  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  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
 23 25  1  0  0  0  0
 25 26  1  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
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 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
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (119)
1084

>  <Formula> (119)
C28H37ClO7

>  <MolWeight> (119)
521.04218

>  <Cat> (119)
S3078

>  <Name> (119)
Beclomethasone dipropionate

>  <Synonyms> (119)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (119)
Glucocorticoid Receptor

>  <Form> (119)
free base

>  <CAS> (119)
5534-09-8

>  <URL> (119)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Pircetam.cdx
csChFnd80/04192410092D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    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
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    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  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (120)
1086

>  <Formula> (120)
C6H10N2O2

>  <MolWeight> (120)
142.1558

>  <Cat> (120)
S3070

>  <Name> (120)
Piracetam

>  <Synonyms> (120)
UCB 6215

>  <Target> (120)
GluR

>  <Form> (120)
free base

>  <CAS> (120)
7491-74-9

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

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/04192410092D

 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> (121)
1090

>  <Formula> (121)
C9H10O3

>  <MolWeight> (121)
166.1739

>  <Cat> (121)
S2425

>  <Name> (121)
Apocynin (NSC 2146)

>  <Synonyms> (121)
Acetovanillone, NSC 209524

>  <Target> (121)
NADPH-oxidase

>  <Form> (121)
free base

>  <CAS> (121)
498-02-2

>  <URL> (121)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
VU 0364770.cdx
csChFnd80/04192410092D

 16 17  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
    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 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    2.1000    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
    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 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
    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
    9.6995    2.8000    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
  1  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  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
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (122)
1100

>  <Formula> (122)
C12H9ClN2O

>  <MolWeight> (122)
232.66566

>  <Cat> (122)
S2862

>  <Name> (122)
VU 0364770

>  <Synonyms> (122)
N/A

>  <Target> (122)
GluR

>  <Form> (122)
free base

>  <CAS> (122)
61350-00-3

>  <URL> (122)
http://selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/04192410092D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8488    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8942    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1024    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8231    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    1.8350    0.0000 Br  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
  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  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
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
>  <Mol_ID> (123)
1102

>  <Formula> (123)
C16H32Br2N2

>  <MolWeight> (123)
412.24668

>  <Cat> (123)
S2860

>  <Name> (123)
IEM 1754 2HBr

>  <Synonyms> (123)
N/A

>  <Target> (123)
GluR

>  <Form> (123)
DihydrobroMide

>  <CAS> (123)
162831-31-4

>  <URL> (123)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
VU 0361737.cdx
csChFnd80/04192410092D

 18 19  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
    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 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    2.1000    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
    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 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
    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
    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
    9.6995    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
  1  6  2  0  0  0  0
  1  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  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
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (124)
1111

>  <Formula> (124)
C13H11ClN2O2

>  <MolWeight> (124)
262.69164

>  <Cat> (124)
S2892

>  <Name> (124)
VU 0361737

>  <Synonyms> (124)
N/A

>  <Target> (124)
GluR

>  <Form> (124)
free base

>  <CAS> (124)
1161205-04-4

>  <URL> (124)
http://selleckchem.com/products/vu-0361737.html

$$$$
BI-D1870.cdx
csChFnd80/04192410092D

 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> (125)
1113

>  <Formula> (125)
C19H23F2N5O2

>  <MolWeight> (125)
391.4150264

>  <Cat> (125)
S2843

>  <Name> (125)
BI-D1870

>  <Synonyms> (125)
N/A

>  <Target> (125)
Autophagy,ROS,S6 Kinase

>  <Form> (125)
free base

>  <CAS> (125)
501437-28-1

>  <URL> (125)
http://selleckchem.com/products/bi-d1870.html

$$$$
IOX2.cdx
csChFnd80/04192410092D

 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> (126)
1142

>  <Formula> (126)
C19H16N2O5

>  <MolWeight> (126)
352.34074

>  <Cat> (126)
S2919

>  <Name> (126)
IOX2

>  <Synonyms> (126)
JICL38

>  <Target> (126)
HIF

>  <Form> (126)
free base

>  <CAS> (126)
931398-72-0

>  <URL> (126)
http://selleckchem.com/products/iox2.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/04192410092D

 30 32  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
    6.0453    3.5000    0.0000 H   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
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  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  2  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
    9.6827    6.9903    0.0000 O   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
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    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  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
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 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
 17 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 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (127)
1178

>  <Formula> (127)
C24H36O5

>  <MolWeight> (127)
404.53964

>  <Cat> (127)
S2061

>  <Name> (127)
Lovastatin (MK-803)

>  <Synonyms> (127)
Mevinolin,Mevacor

>  <Target> (127)
Autophagy,HMG-CoA Reductase

>  <Form> (127)
free base

>  <CAS> (127)
75330-75-5

>  <URL> (127)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04192410092D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6012   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4701   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8651   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.3133    0.0000 F   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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  5 13  1  6  0  0  0
  2 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  2  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 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
 16 30  1  0  0  0  0
 17 31  1  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
 31 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 31  1  0  0  0  0
 39 42  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  6  0  0  0
 46 54  1  6  0  0  0
 43 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 43  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 56 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 65  1  0  0  0  0
 57 71  1  0  0  0  0
 58 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 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
 72 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 72  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
>  <Mol_ID> (128)
1186

>  <Formula> (128)
C66H68CaF2N4O10

>  <MolWeight> (128)
1155.3417264

>  <Cat> (128)
S2077

>  <Name> (128)
Atorvastatin Calcium

>  <Synonyms> (128)
N/A

>  <Target> (128)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (128)
Calcium

>  <CAS> (128)
134523-03-8

>  <URL> (128)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/04192410092D

 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  0  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  0  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  1  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  2  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  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  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
   10.7563    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9777    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
    3.6373    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.2225    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  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
 16 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
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (129)
1205

>  <Formula> (129)
C24H30F2O6

>  <MolWeight> (129)
452.4882064

>  <Cat> (129)
S2470

>  <Name> (129)
Fluocinolone Acetonide

>  <Synonyms> (129)
Flucort-N

>  <Target> (129)
Glucocorticoid Receptor

>  <Form> (129)
free base

>  <CAS> (129)
67-73-2

>  <URL> (129)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/04192410092D

 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> (130)
1228

>  <Formula> (130)
C16H19BrN2OS

>  <MolWeight> (130)
367.30386

>  <Cat> (130)
S2929

>  <Name> (130)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (130)
Pifithrin-¦Á hydrobromide

>  <Target> (130)
AhR,Autophagy,p53

>  <Form> (130)
HBr

>  <CAS> (130)
63208-82-2

>  <URL> (130)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
aicar.cdx
csChFnd80/04192410092D

 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> (131)
1238

>  <Formula> (131)
C9H14N4O5

>  <MolWeight> (131)
258.23126

>  <Cat> (131)
S1802

>  <Name> (131)
AICAR (Acadesine)

>  <Synonyms> (131)
NSC105823, AICA Riboside

>  <Target> (131)
AMPK,Mitophagy

>  <Form> (131)
free base

>  <CAS> (131)
2627-69-2

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

$$$$
PF-04708671.cdx
csChFnd80/04192410092D

 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> (132)
1242

>  <Formula> (132)
C19H21F3N6

>  <MolWeight> (132)
390.4054496

>  <Cat> (132)
S2163

>  <Name> (132)
PF-4708671

>  <Synonyms> (132)
N/A

>  <Target> (132)
Autophagy,S6 Kinase

>  <Form> (132)
free base

>  <CAS> (132)
1255517-76-0

>  <URL> (132)
http://selleckchem.com/products/pf-4708671.html

$$$$
SL327.cdx
csChFnd80/04192410092D

 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> (133)
1247

>  <Formula> (133)
C16H12F3N3S

>  <MolWeight> (133)
335.3467896

>  <Cat> (133)
S1066

>  <Name> (133)
SL-327

>  <Synonyms> (133)
N/A

>  <Target> (133)
MEK

>  <Form> (133)
free base

>  <CAS> (133)
305350-87-2

>  <URL> (133)
http://selleckchem.com/products/SL327.html

$$$$
flumethasone.cdx
csChFnd80/04192410092D

 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  2  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  2  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
    8.0995    8.3914    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
    8.5306    9.7183    0.0000 O   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
    3.6373    6.2927    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
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   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
   10.8199    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  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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (134)
1386

>  <Formula> (134)
C22H28F2O5

>  <MolWeight> (134)
410.4515264

>  <Cat> (134)
S4088

>  <Name> (134)
Flumethasone

>  <Synonyms> (134)
RS-2177, NSC-54702,Flumetasone

>  <Target> (134)
Glucocorticoid Receptor

>  <Form> (134)
free base

>  <CAS> (134)
2135-17-3

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

$$$$
Fluorometholone Acetate.cdx
csChFnd80/04192410092D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    5.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3422    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    6.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    8.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    6.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (135)
1411

>  <Formula> (135)
C24H31FO5

>  <MolWeight> (135)
418.4983432

>  <Cat> (135)
S4228

>  <Name> (135)
Fluorometholone Acetate

>  <Synonyms> (135)
NSC 47438,Oxylone acetate

>  <Target> (135)
Glucocorticoid Receptor

>  <Form> (135)
free base

>  <CAS> (135)
3801-06-7

>  <URL> (135)
http://selleckchem.com/products/fluorometholone-acetate.html

$$$$
mevastatin.cdx
csChFnd80/04192410092D

 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> (136)
1414

>  <Formula> (136)
C23H34O5

>  <MolWeight> (136)
390.51306

>  <Cat> (136)
S4223

>  <Name> (136)
Mevastatin

>  <Synonyms> (136)
ML-236B,Compactin

>  <Target> (136)
HMG-CoA Reductase

>  <Form> (136)
free base

>  <CAS> (136)
73573-88-3

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

$$$$
Latrepirdine.cdx
csChFnd80/04192410092D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 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
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (137)
1433

>  <Formula> (137)
C21H27Cl2N3

>  <MolWeight> (137)
392.36518

>  <Cat> (137)
S1245

>  <Name> (137)
Latrepirdine 2HCl

>  <Synonyms> (137)
N/A

>  <Target> (137)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (137)
Dihydrochloride

>  <CAS> (137)
97657-92-6

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

$$$$
untitled.cdx
csChFnd80/04192410092D

 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> (138)
1440

>  <Formula> (138)
C13H16N6O4

>  <MolWeight> (138)
320.30394

>  <Cat> (138)
S1117

>  <Name> (138)
Triciribine (NSC 154020)

>  <Synonyms> (138)
VD-0002, vqd-002, API-2, TCN

>  <Target> (138)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (138)
free base

>  <CAS> (138)
35943-35-2

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/04192410092D

 12 12  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    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  3  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
M  END
>  <Mol_ID> (139)
1442

>  <Formula> (139)
C8H7NO2S

>  <MolWeight> (139)
181.21168

>  <Cat> (139)
S2930

>  <Name> (139)
Pifithrin-¦Ì

>  <Synonyms> (139)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (139)
Autophagy,HSP (HSP90),p53

>  <Form> (139)
free base

>  <CAS> (139)
64984-31-2

>  <URL> (139)
http://selleckchem.com/products/pifithrin-u.html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/04192410092D

 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
    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
    3.6373    4.8976    0.0000 O   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
    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    5.0637    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
  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
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 14 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (140)
1451

>  <Formula> (140)
C21H28O5

>  <MolWeight> (140)
360.44402

>  <Cat> (140)
S1737

>  <Name> (140)
Prednisolone (NSC-9900)

>  <Synonyms> (140)
NSC-9900

>  <Target> (140)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (140)
Free Base

>  <CAS> (140)
50-24-8

>  <URL> (140)
http://selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/04192410092D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    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
    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
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   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
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    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  1  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
 13 18  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
 20 25  2  0  0  0  0
 19 20  1  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
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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> (141)
1476

>  <Formula> (141)
C25H35ClN4O2S

>  <MolWeight> (141)
491.089

>  <Cat> (141)
S4900

>  <Name> (141)
Tenovin-6

>  <Synonyms> (141)
N/A

>  <Target> (141)
Dehydrogenase,p53,Sirtuin

>  <Form> (141)
free base

>  <CAS> (141)
1011557-82-6

>  <URL> (141)
http://selleckchem.com/products/tenovin-6.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/04192410092D

 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> (142)
1481

>  <Formula> (142)
C19H20F3IN2O5S

>  <MolWeight> (142)
572.3371796

>  <Cat> (142)
S1089

>  <Name> (142)
Refametinib (RDEA119)

>  <Synonyms> (142)
Bay 86-9766

>  <Target> (142)
MEK

>  <Form> (142)
free base

>  <CAS> (142)
923032-37-5

>  <URL> (142)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Dicoumarol.cdx
csChFnd80/04192410092D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    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
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  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 14  2  0  0  0  0
 15 20  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
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (143)
1496

>  <Formula> (143)
C19H12O6

>  <MolWeight> (143)
336.29498

>  <Cat> (143)
S4299

>  <Name> (143)
Dicoumarol

>  <Synonyms> (143)
Dicumarol

>  <Target> (143)
PDHK

>  <Form> (143)
free base

>  <CAS> (143)
66-76-2

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

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04192410092D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   12.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   14.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   15.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   15.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8825   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   10.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8782    8.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    6.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    5.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4576    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3576    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9576    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9576    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    7.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    7.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9576    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    9.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    1.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    6.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    3.8231    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
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  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
 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  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  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
 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
 29 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
 12 41  1  6  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (144)
1508

>  <Formula> (144)
C44H69NO12

>  <MolWeight> (144)
804.01816

>  <Cat> (144)
S5003

>  <Name> (144)
Tacrolimus (FK506)

>  <Synonyms> (144)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (144)
Autophagy,FKBP,phosphatase

>  <Form> (144)
free base

>  <CAS> (144)
104987-11-3

>  <URL> (144)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/04192410092D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    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
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1835    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3960    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.5288    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    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
  6  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  2  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  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
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
 20 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 20  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  1  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  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  2  0  0  0  0
 37 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 55 59  2  0  0  0  0
 53 60  2  0  0  0  0
 60 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 53  1  0  0  0  0
 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (145)
1509

>  <Formula> (145)
C44H54CaF2N6O12S2

>  <MolWeight> (145)
1001.1373664

>  <Cat> (145)
S2169

>  <Name> (145)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (145)
ZD4522 calcium

>  <Target> (145)
COVID-19,HMG-CoA Reductase

>  <Form> (145)
Calcium salt

>  <CAS> (145)
147098-20-2

>  <URL> (145)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/04192410092D

 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> (146)
1511

>  <Formula> (146)
C56H87NO16

>  <MolWeight> (146)
1030.28708

>  <Cat> (146)
S1044

>  <Name> (146)
Temsirolimus (CCI-779)

>  <Synonyms> (146)
NSC 683864,CCI-779

>  <Target> (146)
Apoptosis related,Autophagy,mTOR

>  <Form> (146)
free base

>  <CAS> (146)
162635-04-3

>  <URL> (146)
http://selleckchem.com/products/Temsirolimus.html

$$$$
PF-2341066.cdx
csChFnd80/04192410092D

 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> (147)
1523

>  <Formula> (147)
C21H22Cl2FN5O

>  <MolWeight> (147)
450.3366832

>  <Cat> (147)
S1068

>  <Name> (147)
Crizotinib (PF-02341066)

>  <Synonyms> (147)
PF-02341066

>  <Target> (147)
ALK,Autophagy,c-Met,ROS1

>  <Form> (147)
free base

>  <CAS> (147)
877399-52-5

>  <URL> (147)
http://selleckchem.com/products/PF-2341066.html

$$$$
Acetylleucine.cdx
csChFnd80/04192410092D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    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
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (148)
1561

>  <Formula> (148)
C8H15NO3

>  <MolWeight> (148)
173.2096

>  <Cat> (148)
S4514

>  <Name> (148)
Acetylleucine

>  <Synonyms> (148)
N-acetyl-L-leucine

>  <Target> (148)
Others

>  <Form> (148)
free base

>  <CAS> (148)
99-15-0

>  <URL> (148)
http://selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/04192410092D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (149)
1562

>  <Formula> (149)
C7H12N2O4

>  <MolWeight> (149)
188.18118

>  <Cat> (149)
S4512

>  <Name> (149)
Aceglutamide

>  <Synonyms> (149)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (149)
Others

>  <Form> (149)
free base

>  <CAS> (149)
2490-97-3

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

$$$$
Danthron.cdx
csChFnd80/04192410092D

 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> (150)
1567

>  <Formula> (150)
C14H8O4

>  <MolWeight> (150)
240.21092

>  <Cat> (150)
S4561

>  <Name> (150)
Danthron

>  <Synonyms> (150)
chrysazin, Antrapurol

>  <Target> (150)
AMPK

>  <Form> (150)
free base

>  <CAS> (150)
117-10-2

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

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/04192410092D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    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
  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (151)
1655

>  <Formula> (151)
C14H23ClN2O

>  <MolWeight> (151)
270.79822

>  <Cat> (151)
S4667

>  <Name> (151)
Lidocaine hydrochloride

>  <Synonyms> (151)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (151)
EGFR

>  <Form> (151)
hydrochloride

>  <CAS> (151)
73-78-9

>  <URL> (151)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/04192410092D

 62 67  0  0  0  0  0  0  0  0999 V2000
   23.0984    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7998    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7970    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6902    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2098    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0999    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1900    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0930    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9840    3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9913    6.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9168    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9030    2.4540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.7031    2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8968    7.3036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5951    3.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1241    3.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6994    1.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6030    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0030    1.2417    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   27.1008    6.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6761    8.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5967    8.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9967    8.5160    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   18.8934    2.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4952    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7918    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7938    3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6857    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2881    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5842    3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1808    3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813    6.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    6.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    6.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    7.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    4.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.4222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    7.2639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    3.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    1.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2099    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    6.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    7.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    8.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    8.4762    0.0000 Na  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 24  2  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  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
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  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
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  1  0  0  0  0
 44 48  2  0  0  0  0
 46 47  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 52  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  2  0  0  0  0
 53 57  1  0  0  0  0
 54 59  2  0  0  0  0
 54 60  2  0  0  0  0
 54 61  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 57 58  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (152)
1667

>  <Formula> (152)
C34H24N6Na4O14S4

>  <MolWeight> (152)
960.80524

>  <Cat> (152)
S4716

>  <Name> (152)
Evans Blue

>  <Synonyms> (152)
Direct Blue 53,C.I.23860

>  <Target> (152)
GluR

>  <Form> (152)
sodium salt

>  <CAS> (152)
314-13-6

>  <URL> (152)
http://selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/04192410092D

 13 14  0  0  0  0  0  0  0  0999 V2000
    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    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
    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
    1.2124    0.7000    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
    1.2124    2.1000    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
    0.0000    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
    0.0000    2.8000    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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  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 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (153)
1668

>  <Formula> (153)
C9H6O4

>  <MolWeight> (153)
178.14154

>  <Cat> (153)
S4711

>  <Name> (153)
Esculetin

>  <Synonyms> (153)
Cichorigenin, Aesculetin

>  <Target> (153)
Lipoxygenase

>  <Form> (153)
free base

>  <CAS> (153)
305-01-1

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

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/04192410092D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    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  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (154)
1687

>  <Formula> (154)
C36H30O16

>  <MolWeight> (154)
718.6138

>  <Cat> (154)
S4735

>  <Name> (154)
Salvianolic acid B

>  <Synonyms> (154)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (154)
Sirtuin

>  <Form> (154)
free base

>  <CAS> (154)
121521-90-2

>  <URL> (154)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/04192410092D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    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    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  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
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (155)
1703

>  <Formula> (155)
C21H30O4

>  <MolWeight> (155)
346.4605

>  <Cat> (155)
S4752

>  <Name> (155)
Corticosterone (NSC-9705)

>  <Synonyms> (155)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (155)
Glucocorticoid Receptor

>  <Form> (155)
free base

>  <CAS> (155)
50-22-6

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

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/04192410092D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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  1  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
    8.6060    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
    8.6060    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7073    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    9.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   11.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  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
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 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
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (156)
1728

>  <Formula> (156)
C30H52O4

>  <MolWeight> (156)
476.73148

>  <Cat> (156)
S3617

>  <Name> (156)
(20S)-Protopanaxatriol

>  <Synonyms> (156)
g-PPT, 20(S)-APPT

>  <Target> (156)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (156)
free base

>  <CAS> (156)
34080-08-5

>  <URL> (156)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/04192410092D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    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  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  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  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (157)
1810

>  <Formula> (157)
C6H14ClNO5

>  <MolWeight> (157)
215.63206

>  <Cat> (157)
S3694

>  <Name> (157)
Glucosamine hydrochloride

>  <Synonyms> (157)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (157)
Others

>  <Form> (157)
hydrochloride

>  <CAS> (157)
66-84-2

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

$$$$
S3824 Quercitrin.cdx
csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    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
    4.8497    6.3000    0.0000 C   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
    7.2746    2.1000    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
    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    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  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    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    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
    8.4870    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 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
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    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
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    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  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 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (158)
1852

>  <Formula> (158)
C21H20O11

>  <MolWeight> (158)
448.3769

>  <Cat> (158)
S3824

>  <Name> (158)
Quercitrin

>  <Synonyms> (158)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (158)
Immunology & Inflammation related

>  <Form> (158)
free base

>  <CAS> (158)
522-12-3

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/04192410092D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (159)
1933

>  <Formula> (159)
C41H68O14

>  <MolWeight> (159)
784.97022

>  <Cat> (159)
S3901

>  <Name> (159)
Astragaloside IV

>  <Synonyms> (159)
AST-IV, AS-IV

>  <Target> (159)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (159)
free base

>  <CAS> (159)
84687-43-4

>  <URL> (159)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
Torin 1.cdx
csChFnd80/04192410092D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   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
   10.9119    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
    8.4871    0.7000    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
    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
   10.9119    6.3000    0.0000 O   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
    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
    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 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
    8.4871    4.9000    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    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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   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 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
    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 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
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    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  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  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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  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
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (160)
1961

>  <Formula> (160)
C35H28F3N5O2

>  <MolWeight> (160)
607.6243296

>  <Cat> (160)
S2827

>  <Name> (160)
Torin 1

>  <Synonyms> (160)
N/A

>  <Target> (160)
Autophagy,mTOR

>  <Form> (160)
Free Base

>  <CAS> (160)
1222998-36-8

>  <URL> (160)
http://selleckchem.com/products/torin-1.html

$$$$
VU 0364439.cdx
csChFnd80/04192410092D

 27 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 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 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
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    6.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802    3.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7754    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4754    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4754    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778    1.2663    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
  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
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  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
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (161)
1974

>  <Formula> (161)
C18H13Cl2N3O3S

>  <MolWeight> (161)
422.28512

>  <Cat> (161)
S8035

>  <Name> (161)
VU 0364439

>  <Synonyms> (161)
N/A

>  <Target> (161)
GluR

>  <Form> (161)
Free Base

>  <CAS> (161)
1246086-78-1

>  <URL> (161)
http://selleckchem.com/products/vu-0364439.html

$$$$
10058-F4.cdx
csChFnd80/04192410092D

 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> (162)
1976

>  <Formula> (162)
C12H11NOS2

>  <MolWeight> (162)
249.35184

>  <Cat> (162)
S7153

>  <Name> (162)
10058-F4

>  <Synonyms> (162)
N/A

>  <Target> (162)
Apoptosis related,Autophagy,Myc

>  <Form> (162)
free base

>  <CAS> (162)
403811-55-2

>  <URL> (162)
http://selleckchem.com/products/10058-f4.html

$$$$
AGI5198.cdx
csChFnd80/04192410092D

 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> (163)
2002

>  <Formula> (163)
C27H31FN4O2

>  <MolWeight> (163)
462.5590432

>  <Cat> (163)
S7185

>  <Name> (163)
AGI-5198

>  <Synonyms> (163)
IDH-C35

>  <Target> (163)
Dehydrogenase

>  <Form> (163)
free base

>  <CAS> (163)
1355326-35-0

>  <URL> (163)
http://selleckchem.com/products/agi-5198.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/04192410092D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  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 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (164)
2064

>  <Formula> (164)
C10H7NO4

>  <MolWeight> (164)
205.16688

>  <Cat> (164)
S4774

>  <Name> (164)
Xanthurenic Acid

>  <Synonyms> (164)
xanthurenate, 8-Hydroxykynurenic acid, 4,8-Dihydroxyquinaldic acid

>  <Target> (164)
GluR

>  <Form> (164)
free base

>  <CAS> (164)
59-00-7

>  <URL> (164)
http://selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/04192410092D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    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
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    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
  3  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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (165)
2065

>  <Formula> (165)
C21H30O4

>  <MolWeight> (165)
346.4605

>  <Cat> (165)
S4775

>  <Name> (165)
Cortodoxone

>  <Synonyms> (165)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (165)
Glucocorticoid Receptor

>  <Form> (165)
free base

>  <CAS> (165)
152-58-9

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

$$$$
S4990 TBHQ.cdx
csChFnd80/04192410092D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    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
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (166)
2127

>  <Formula> (166)
C10H14O2

>  <MolWeight> (166)
166.21696

>  <Cat> (166)
S4990

>  <Name> (166)
TBHQ

>  <Synonyms> (166)
Tert-butylhydroquinone

>  <Target> (166)
Nrf2

>  <Form> (166)
free base

>  <CAS> (166)
1948-33-0

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

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/04192410092D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (167)
2161

>  <Formula> (167)
C32H40O8

>  <MolWeight> (167)
552.6552

>  <Cat> (167)
S3832

>  <Name> (167)
Euphorbiasteroid

>  <Synonyms> (167)
Euphorbia factor L1

>  <Target> (167)
AMPK

>  <Form> (167)
free base

>  <CAS> (167)
28649-59-4

>  <URL> (167)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/04192410092D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    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  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  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (168)
2204

>  <Formula> (168)
C25H36Cl2N2O3

>  <MolWeight> (168)
483.47094

>  <Cat> (168)
S5020

>  <Name> (168)
Tilorone dihydrochloride

>  <Synonyms> (168)
N/A

>  <Target> (168)
Antiviral,IFN

>  <Form> (168)
dihydrochloride

>  <CAS> (168)
27591-69-1

>  <URL> (168)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
GW 5074.cdx
csChFnd80/04192410092D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    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
    2.4207    0.0000    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
    1.2082    2.1000    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
    5.7875    1.4000    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
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   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
    6.7604    4.1495    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
    8.5624    5.7721    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
    9.0665    3.4002    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
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    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  4  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> (169)
2224

>  <Formula> (169)
C15H8Br2INO2

>  <MolWeight> (169)
520.94199

>  <Cat> (169)
S2872

>  <Name> (169)
GW5074

>  <Synonyms> (169)
N/A

>  <Target> (169)
Apoptosis related,Raf

>  <Form> (169)
free base

>  <CAS> (169)
220904-83-6

>  <URL> (169)
http://selleckchem.com/products/gw5074.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/04192410092D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (170)
2233

>  <Formula> (170)
C21H18O12

>  <MolWeight> (170)
462.36042

>  <Cat> (170)
S3810

>  <Name> (170)
Scutellarin

>  <Synonyms> (170)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (170)
Akt,NF-¦ÊB,STAT

>  <Form> (170)
free base

>  <CAS> (170)
27740-01-8

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

$$$$
untitled.cdx
csChFnd80/04192410092D

 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> (171)
2241

>  <Formula> (171)
C21H46NO4P

>  <MolWeight> (171)
407.568001

>  <Cat> (171)
S3056

>  <Name> (171)
Miltefosine

>  <Synonyms> (171)
Hexadecylphosphocholine

>  <Target> (171)
Akt

>  <Form> (171)
free base

>  <CAS> (171)
58066-85-6

>  <URL> (171)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Tenovin-1.cdx
csChFnd80/04192410092D

 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> (172)
2268

>  <Formula> (172)
C20H23N3O2S

>  <MolWeight> (172)
369.48052

>  <Cat> (172)
S8000

>  <Name> (172)
Tenovin-1

>  <Synonyms> (172)
N/A

>  <Target> (172)
Dehydrogenase,p53,Sirtuin

>  <Form> (172)
free base

>  <CAS> (172)
380315-80-0

>  <URL> (172)
http://selleckchem.com/products/tenovin-1.html

$$$$

csChFnd80/04192410092D

 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> (173)
2270

>  <Formula> (173)
C24H22F3N5O5

>  <MolWeight> (173)
517.4571896

>  <Cat> (173)
S8015

>  <Name> (173)
Agerafenib (RXDX-105)

>  <Synonyms> (173)
CEP-32496

>  <Target> (173)
c-Kit,c-RET,CSF-1R,PDGFR,Raf

>  <Form> (173)
free base

>  <CAS> (173)
1188910-76-0

>  <URL> (173)
http://selleckchem.com/products/cep-32496.html

$$$$
AZD5363.cdx
csChFnd80/04192410092D

 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> (174)
2277

>  <Formula> (174)
C21H25ClN6O2

>  <MolWeight> (174)
428.9152

>  <Cat> (174)
S8019

>  <Name> (174)
Capivasertib (AZD5363)

>  <Synonyms> (174)
N/A

>  <Target> (174)
Akt

>  <Form> (174)
free base

>  <CAS> (174)
1143532-39-1

>  <URL> (174)
http://selleckchem.com/products/azd5363.html

$$$$
NSC23766.cdx
csChFnd80/04192410092D

 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> (175)
2281

>  <Formula> (175)
C24H38Cl3N7

>  <MolWeight> (175)
530.96442

>  <Cat> (175)
S8031

>  <Name> (175)
NSC 23766

>  <Synonyms> (175)
N/A

>  <Target> (175)
Rho

>  <Form> (175)
HCl

>  <CAS> (175)
1177865-17-6

>  <URL> (175)
http://selleckchem.com/products/nsc-23766.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/04192410092D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  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
    3.6373    3.5000    0.0000 C   0  0  1  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
    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
    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
    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
    8.4870    6.3000    0.0000 Cl  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
   12.1244    5.6000    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    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
   14.5492    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    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 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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  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
  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
  9 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
 22 21  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 22  1  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (176)
2295

>  <Formula> (176)
C23H27ClO7

>  <MolWeight> (176)
450.90928

>  <Cat> (176)
S8022

>  <Name> (176)
Empagliflozin (BI 10773)

>  <Synonyms> (176)
N/A

>  <Target> (176)
SGLT

>  <Form> (176)
free base

>  <CAS> (176)
864070-44-0

>  <URL> (176)
http://selleckchem.com/products/empagliflozin-bi10773.html

$$$$
GDC-0349.cdx
csChFnd80/04192410092D

 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> (177)
2313

>  <Formula> (177)
C24H32N6O3

>  <MolWeight> (177)
452.54928

>  <Cat> (177)
S8040

>  <Name> (177)
GDC-0349

>  <Synonyms> (177)
RG-7603

>  <Target> (177)
mTOR

>  <Form> (177)
free base

>  <CAS> (177)
1207360-89-1

>  <URL> (177)
http://selleckchem.com/products/gdc-0349.html

$$$$
S1037.cdx
csChFnd80/04192410092D

 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> (178)
2327

>  <Formula> (178)
C25H52NO4P

>  <MolWeight> (178)
461.658441

>  <Cat> (178)
S1037

>  <Name> (178)
Perifosine (KRX-0401)

>  <Synonyms> (178)
NSC639966, D21266

>  <Target> (178)
Akt

>  <Form> (178)
free base

>  <CAS> (178)
157716-52-4

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

$$$$
D-glutamine.cdx
csChFnd80/04192410092D

 10  9  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 C   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 C   0  0  2  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
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    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  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (179)
2330

>  <Formula> (179)
C5H10N2O3

>  <MolWeight> (179)
146.1445

>  <Cat> (179)
S1893

>  <Name> (179)
D-glutamine

>  <Synonyms> (179)
N/A

>  <Target> (179)
GluR

>  <Form> (179)
free base

>  <CAS> (179)
5959-95-5

>  <URL> (179)
http://selleckchem.com/products/D-glutamine.html

$$$$
Ketoconazole.cdx
csChFnd80/04192410092D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    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
  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  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  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
 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 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 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
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (180)
2338

>  <Formula> (180)
C26H28Cl2N4O4

>  <MolWeight> (180)
531.43092

>  <Cat> (180)
S1353

>  <Name> (180)
Ketoconazole (R 41400)

>  <Synonyms> (180)
R 41400

>  <Target> (180)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (180)
free base

>  <CAS> (180)
65277-42-1

>  <URL> (180)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/04192410092D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    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  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
 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
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (181)
2339

>  <Formula> (181)
C18H11N3O2S

>  <MolWeight> (181)
333.36384

>  <Cat> (181)
S1360

>  <Name> (181)
GSK1059615

>  <Synonyms> (181)
N/A

>  <Target> (181)
mTOR,PI3K

>  <Form> (181)
Free Base

>  <CAS> (181)
958852-01-2

>  <URL> (181)
http://selleckchem.com/products/GSK1059615.html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/04192410092D

 32 37  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  2  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
    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  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  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
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  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
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    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
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    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
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  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
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (182)
2363

>  <Formula> (182)
C24H30O6

>  <MolWeight> (182)
414.4914

>  <Cat> (182)
S1707

>  <Name> (182)
Eplerenone (CGP 30083)

>  <Synonyms> (182)
CGP 30083, SC-66110

>  <Target> (182)
Mineralocorticoid Receptor

>  <Form> (182)
free base

>  <CAS> (182)
107724-20-9

>  <URL> (182)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/04192410092D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    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
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  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
  3  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
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  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  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (183)
2376

>  <Formula> (183)
C15H18N2O

>  <MolWeight> (183)
242.31622

>  <Cat> (183)
S2251

>  <Name> (183)
(-)-Huperzine A (HupA)

>  <Synonyms> (183)
N/A

>  <Target> (183)
AChR,GluR

>  <Form> (183)
Free Base

>  <CAS> (183)
102518-79-6

>  <URL> (183)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
ly404039.cdx
csChFnd80/04192410092D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4668    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    4.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.8573    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  1  0  0  0
  1 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (184)
2384

>  <Formula> (184)
C7H9NO6S

>  <MolWeight> (184)
235.21446

>  <Cat> (184)
S6001

>  <Name> (184)
pomaglumetad (LY404039)

>  <Synonyms> (184)
N/A

>  <Target> (184)
GluR

>  <Form> (184)
Free Base

>  <CAS> (184)
635318-11-5

>  <URL> (184)
http://selleckchem.com/products/LY2140023(LY404039).html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/04192410092D

 10  9  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 C   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 C   0  0  1  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
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (185)
2388

>  <Formula> (185)
C5H10N2O3

>  <MolWeight> (185)
146.1445

>  <Cat> (185)
S1749

>  <Name> (185)
L-Glutamine

>  <Synonyms> (185)
N/A

>  <Target> (185)
Others

>  <Form> (185)
free base

>  <CAS> (185)
56-85-9

>  <URL> (185)
http://selleckchem.com/products/Glutamine.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/04192410092D

 13 13  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    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 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
    4.8455    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    2.7854    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  4  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (186)
2391

>  <Formula> (186)
C8H9ClN4

>  <MolWeight> (186)
196.63686

>  <Cat> (186)
S2562

>  <Name> (186)
Hydralazine HCl

>  <Synonyms> (186)
N/A

>  <Target> (186)
Potassium Channel

>  <Form> (186)
Hydrochloride

>  <CAS> (186)
304-20-1

>  <URL> (186)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/04192410092D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   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 N   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
    6.0580    5.5903    0.0000 N   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
    2.4249    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7854    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
    1.2124    4.1927    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
    0.0000    2.0927    0.0000 O   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
    7.2662    3.4927    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
    8.4786    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3951    0.0000 N   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
   12.1075    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2066    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    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
  6  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
  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
  4 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  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  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
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 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 36  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (187)
2392

>  <Formula> (187)
C32H41N9O4

>  <MolWeight> (187)
615.72584

>  <Cat> (187)
S2628

>  <Name> (187)
Gedatolisib (PKI-587)

>  <Synonyms> (187)
PF-05212384

>  <Target> (187)
mTOR,PI3K

>  <Form> (187)
Free Base

>  <CAS> (187)
1197160-78-3

>  <URL> (187)
http://selleckchem.com/products/pki587.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/04192410092D

 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> (188)
2396

>  <Formula> (188)
C25H19NO3S

>  <MolWeight> (188)
413.48826

>  <Cat> (188)
S2638

>  <Name> (188)
NU7441 (KU-57788)

>  <Synonyms> (188)
N/A

>  <Target> (188)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (188)
free base

>  <CAS> (188)
503468-95-9

>  <URL> (188)
http://selleckchem.com/products/nu7441.html

$$$$
SC79.cdx
csChFnd80/04192410092D

 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> (189)
2433

>  <Formula> (189)
C17H17ClN2O5

>  <MolWeight> (189)
364.78028

>  <Cat> (189)
S7863

>  <Name> (189)
SC79

>  <Synonyms> (189)
N/A

>  <Target> (189)
Akt

>  <Form> (189)
free base

>  <CAS> (189)
305834-79-1

>  <URL> (189)
http://selleckchem.com/products/sc79.html

$$$$
BI-847325.cdx
csChFnd80/04192410092D

 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> (190)
2434

>  <Formula> (190)
C29H28N4O2

>  <MolWeight> (190)
464.55822

>  <Cat> (190)
S7843

>  <Name> (190)
BI-847325

>  <Synonyms> (190)
N/A

>  <Target> (190)
Aurora Kinase,MEK

>  <Form> (190)
free base

>  <CAS> (190)
1207293-36-4

>  <URL> (190)
http://selleckchem.com/products/bi-847325.html

$$$$
Oltipraz.cdx
csChFnd80/04192410092D

 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> (191)
2463

>  <Formula> (191)
C8H6N2S3

>  <MolWeight> (191)
226.34164

>  <Cat> (191)
S7864

>  <Name> (191)
Oltipraz

>  <Synonyms> (191)
N/A

>  <Target> (191)
Nrf2

>  <Form> (191)
free base

>  <CAS> (191)
64224-21-1

>  <URL> (191)
http://selleckchem.com/products/oltipraz.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/04192410092D

 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> (192)
2467

>  <Formula> (192)
C26H44NNaO6S

>  <MolWeight> (192)
521.68543

>  <Cat> (192)
S7896

>  <Name> (192)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (192)
N/A

>  <Target> (192)
Anti-infection

>  <Form> (192)
sodium salt

>  <CAS> (192)
35807-85-3

>  <URL> (192)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
ONC201.cdx
csChFnd80/04192410092D

 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> (193)
2490

>  <Formula> (193)
C24H26N4O

>  <MolWeight> (193)
386.48944

>  <Cat> (193)
S7963

>  <Name> (193)
TIC10 (ONC201)

>  <Synonyms> (193)
ONC201

>  <Target> (193)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (193)
free base

>  <CAS> (193)
1616632-77-9

>  <URL> (193)
http://selleckchem.com/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/04192410092D

 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> (194)
2491

>  <Formula> (194)
C34H29N7O

>  <MolWeight> (194)
551.64036

>  <Cat> (194)
S7776

>  <Name> (194)
Akti-1/2

>  <Synonyms> (194)
Akt Inhibitor VIII

>  <Target> (194)
Akt,Apoptosis related

>  <Form> (194)
free base

>  <CAS> (194)
612847-09-3

>  <URL> (194)
http://selleckchem.com/products/akti-1-2.html

$$$$
SirReal2.cdx
csChFnd80/04192410092D

 29 32  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
    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
    6.1287    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960    7.3435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    7.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577    5.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729    6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1035    8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7112    8.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9264    9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4195    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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
 18 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
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (195)
2493

>  <Formula> (195)
C22H20N4OS2

>  <MolWeight> (195)
420.5504

>  <Cat> (195)
S7845

>  <Name> (195)
SirReal2

>  <Synonyms> (195)
N/A

>  <Target> (195)
Sirtuin

>  <Form> (195)
free base

>  <CAS> (195)
709002-46-0

>  <URL> (195)
http://selleckchem.com/products/sirreal2.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/04192410092D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    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  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 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
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (196)
2501

>  <Formula> (196)
C21H25ClN2O2

>  <MolWeight> (196)
372.8884

>  <Cat> (196)
S8483

>  <Name> (196)
CBL0137 HCl

>  <Synonyms> (196)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (196)
NF-¦ÊB,p53

>  <Form> (196)
HCl

>  <CAS> (196)
1197397-89-9

>  <URL> (196)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3752 isoleucine.cdx
csChFnd80/04192410092D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    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  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (197)
2520

>  <Formula> (197)
C6H13NO2

>  <MolWeight> (197)
131.17292

>  <Cat> (197)
S3752

>  <Name> (197)
isoleucine

>  <Synonyms> (197)
Ile

>  <Target> (197)
Others

>  <Form> (197)
free base

>  <CAS> (197)
73-32-5

>  <URL> (197)
http://selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/04192410092D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (198)
2521

>  <Formula> (198)
C6H13NO2

>  <MolWeight> (198)
131.17292

>  <Cat> (198)
S3753

>  <Name> (198)
L-Leucine

>  <Synonyms> (198)
(S)-Leucine, Leu

>  <Target> (198)
mTOR

>  <Form> (198)
free base

>  <CAS> (198)
61-90-5

>  <URL> (198)
http://selleckchem.com/products/l-leucine.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/04192410092D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  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
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (199)
2528

>  <Formula> (199)
C5H10N2O3

>  <MolWeight> (199)
146.1445

>  <Cat> (199)
S3963

>  <Name> (199)
DL-Glutamine

>  <Synonyms> (199)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (199)
Others

>  <Form> (199)
free base

>  <CAS> (199)
6899-04-3

>  <URL> (199)
http://selleckchem.com/products/dl-glutamine.html

$$$$
14028-44-5.cdx
csChFnd80/04192410092D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    3.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    2.1593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    7.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    0.4563    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  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  1  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 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  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  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (200)
2540

>  <Formula> (200)
C17H16ClN3O

>  <MolWeight> (200)
313.78144

>  <Cat> (200)
S4218

>  <Name> (200)
Amoxapine

>  <Synonyms> (200)
CL 67772,Asendin

>  <Target> (200)
Amino acid transporter,GlyT

>  <Form> (200)
free base

>  <CAS> (200)
14028-44-5

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

$$$$
NSC319726.cdx
csChFnd80/04192410092D

 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> (201)
2545

>  <Formula> (201)
C11H14N4S

>  <MolWeight> (201)
234.32066

>  <Cat> (201)
S7149

>  <Name> (201)
NSC 319726

>  <Synonyms> (201)
N/A

>  <Target> (201)
p53

>  <Form> (201)
free base

>  <CAS> (201)
71555-25-4

>  <URL> (201)
http://selleckchem.com/products/nsc319726.html

$$$$
TIC10.cdx
csChFnd80/04192410092D

 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> (202)
2558

>  <Formula> (202)
C24H26N4O

>  <MolWeight> (202)
386.48944

>  <Cat> (202)
S7127

>  <Name> (202)
TIC10 Analogue

>  <Target> (202)
Akt

>  <Form> (202)
free base

>  <CAS> (202)
41276-02-2

>  <URL> (202)
http://selleckchem.com/products/tic10.html

$$$$
ZM39923 HCl.cdx
csChFnd80/04192410092D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    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
    4.8497    4.9000    0.0000 C   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
    8.4870    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
    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
   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 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
    3.6373    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    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
    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
    5.7377    0.0634    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
  1  4  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
 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
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  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
 20 25  2  0  0  0  0
 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (203)
2569

>  <Formula> (203)
C23H26ClNO

>  <MolWeight> (203)
367.91164

>  <Cat> (203)
S8004

>  <Name> (203)
ZM 39923 HCl

>  <Synonyms> (203)
N/A

>  <Target> (203)
JAK

>  <Form> (203)
HCl

>  <CAS> (203)
1021868-92-7

>  <URL> (203)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
ETP-46464.cdx
csChFnd80/04192410092D

 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> (204)
2581

>  <Formula> (204)
C30H22N4O2

>  <MolWeight> (204)
470.52128

>  <Cat> (204)
S8050

>  <Name> (204)
ETP-46464

>  <Synonyms> (204)
N/A

>  <Target> (204)
ATM/ATR,mTOR

>  <Form> (204)
free base

>  <CAS> (204)
1345675-02-6

>  <URL> (204)
http://selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8480    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3383    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    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  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 12  1  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  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
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (205)
2583

>  <Formula> (205)
C23H22FN3O4S

>  <MolWeight> (205)
455.5018832

>  <Cat> (205)
S7035

>  <Name> (205)
XL388

>  <Synonyms> (205)
N/A

>  <Target> (205)
mTOR

>  <Form> (205)
free base

>  <CAS> (205)
1251156-08-7

>  <URL> (205)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/04192410092D

 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> (206)
2585

>  <Formula> (206)
C24H27Cl2N5O

>  <MolWeight> (206)
472.41008

>  <Cat> (206)
S7306

>  <Name> (206)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (206)
BML-275 2HCl,Compound C 2HCl

>  <Target> (206)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (206)
Dihydrochloride

>  <CAS> (206)
1219168-18-9

>  <URL> (206)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/04192410092D

 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> (207)
2586

>  <Formula> (207)
C25H30N6O

>  <MolWeight> (207)
430.5453

>  <Cat> (207)
S7319

>  <Name> (207)
EHop-016

>  <Synonyms> (207)
N/A

>  <Target> (207)
Rho

>  <Form> (207)
free base

>  <CAS> (207)
1380432-32-5

>  <URL> (207)
http://selleckchem.com/products/ehop-016.html

$$$$
TAK-632.cdx
csChFnd80/04192410092D

 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> (208)
2648

>  <Formula> (208)
C27H18F4N4O3S

>  <MolWeight> (208)
554.5154328

>  <Cat> (208)
S7291

>  <Name> (208)
TAK-632

>  <Synonyms> (208)
N/A

>  <Target> (208)
Raf

>  <Form> (208)
free base

>  <CAS> (208)
1228591-30-7

>  <URL> (208)
http://selleckchem.com/products/tak-632.html

$$$$
ZCL 278.cdx
csChFnd80/04192410092D

 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> (209)
2653

>  <Formula> (209)
C21H19BrClN5O4S2

>  <MolWeight> (209)
584.89366

>  <Cat> (209)
S7293

>  <Name> (209)
ZCL278

>  <Synonyms> (209)
N/A

>  <Target> (209)
Rho

>  <Form> (209)
free base

>  <CAS> (209)
587841-73-4

>  <URL> (209)
http://selleckchem.com/products/zcl278.html

$$$$
Sorafenib.cdx
csChFnd80/04192410092D

 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> (210)
2661

>  <Formula> (210)
C21H16ClF3N4O3

>  <MolWeight> (210)
464.8249496

>  <Cat> (210)
S7397

>  <Name> (210)
Sorafenib (BAY 43-9006)

>  <Synonyms> (210)
NSC-724772,BAY 43-9006

>  <Target> (210)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (210)
Free Base

>  <CAS> (210)
284461-73-0

>  <URL> (210)
http://selleckchem.com/products/sorafenib.html

$$$$
WZ4003.cdx
csChFnd80/04192410092D

 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> (211)
2666

>  <Formula> (211)
C25H29ClN6O3

>  <MolWeight> (211)
496.98916

>  <Cat> (211)
S7317

>  <Name> (211)
WZ4003

>  <Synonyms> (211)
N/A

>  <Target> (211)
AMPK

>  <Form> (211)
free base

>  <CAS> (211)
1214265-58-3

>  <URL> (211)
http://selleckchem.com/products/wz4003.html

$$$$
LM-3162.cdx
csChFnd80/04192410092D

 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> (212)
2688

>  <Formula> (212)
C18H12Cl2N4O4S

>  <MolWeight> (212)
451.28328

>  <Cat> (212)
S7369

>  <Name> (212)
4EGI-1

>  <Synonyms> (212)
N/A

>  <Target> (212)
Apoptosis related,eIF,mTOR

>  <Form> (212)
free base

>  <CAS> (212)
315706-13-9

>  <URL> (212)
http://selleckchem.com/products/4egi-1.html

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/04192410092D

 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> (213)
2715

>  <Formula> (213)
C21H18F3N3O3S2

>  <MolWeight> (213)
481.5111296

>  <Cat> (213)
S7241

>  <Name> (213)
AGI-6780

>  <Synonyms> (213)
N/A

>  <Target> (213)
Dehydrogenase

>  <Form> (213)
free base

>  <CAS> (213)
1432660-47-3

>  <URL> (213)
http://selleckchem.com/products/agi-6780.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/04192410092D

 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
    0.0000    0.0000    0.0000 Cl  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
    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
    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
    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
   12.1244    0.0000    0.0000 N   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
   14.5492    0.0000    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
   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 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
  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
 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 17  1  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  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
M  END
>  <Mol_ID> (214)
2721

>  <Formula> (214)
C17H22Cl2N2O3S

>  <MolWeight> (214)
405.33918

>  <Cat> (214)
S7333

>  <Name> (214)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (214)
N/A

>  <Target> (214)
Ras

>  <Form> (214)
free base

>  <CAS> (214)
2060530-16-5

>  <URL> (214)
http://selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/04192410092D

 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> (215)
2727

>  <Formula> (215)
C6H9NO5

>  <MolWeight> (215)
175.13936

>  <Cat> (215)
S7483

>  <Name> (215)
DMOG

>  <Synonyms> (215)
Dimethyloxalylglycine

>  <Target> (215)
Autophagy,HIF,Hydroxylase

>  <Form> (215)
free base

>  <CAS> (215)
89464-63-1

>  <URL> (215)
http://selleckchem.com/products/dmog.html

$$$$
GNE-0877.cdx
csChFnd80/04192410092D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.1277    9.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    7.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   10.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    7.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    5.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    7.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650   10.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   11.2574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774   10.7449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    8.8325    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
  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  8  1  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 17  1  0  0  0  0
 14 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 15 16  3  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
M  END
>  <Mol_ID> (216)
2749

>  <Formula> (216)
C14H16F3N7

>  <MolWeight> (216)
339.3189496

>  <Cat> (216)
S7367

>  <Name> (216)
GNE-0877

>  <Synonyms> (216)
DNL201

>  <Target> (216)
LRRK2

>  <Form> (216)
free base

>  <CAS> (216)
1374828-69-9

>  <URL> (216)
http://selleckchem.com/products/gne-0877.html

$$$$
EHT 1864.cdx
csChFnd80/04192410092D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.7710    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5564    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3432    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9226    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9181    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0441    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4940    7.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8940   10.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.7421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.7421    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  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  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 14  1  0  0  0  0
 14  9  1  0  0  0  0
  5 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  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
 29 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> (217)
2762

>  <Formula> (217)
C25H29Cl2F3N2O4S

>  <MolWeight> (217)
581.4749696

>  <Cat> (217)
S7482

>  <Name> (217)
EHT 1864 2HCl

>  <Synonyms> (217)
N/A

>  <Target> (217)
Rho

>  <Form> (217)
dihydrochloride

>  <CAS> (217)
754240-09-0

>  <URL> (217)
http://selleckchem.com/products/eht-1864.html

$$$$
XMD8-92.cdx
csChFnd80/04192410092D

 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> (218)
2766

>  <Formula> (218)
C26H30N6O3

>  <MolWeight> (218)
474.5548

>  <Cat> (218)
S7525

>  <Name> (218)
XMD8-92

>  <Synonyms> (218)
N/A

>  <Target> (218)
Epigenetic Reader Domain,ERK

>  <Form> (218)
free base

>  <CAS> (218)
1234480-50-2

>  <URL> (218)
http://selleckchem.com/products/xmd8-92.html

$$$$
FR 180204.cdx
csChFnd80/04192410092D

 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> (219)
2784

>  <Formula> (219)
C18H13N7

>  <MolWeight> (219)
327.34272

>  <Cat> (219)
S7524

>  <Name> (219)
FR 180204

>  <Synonyms> (219)
N/A

>  <Target> (219)
ERK

>  <Form> (219)
free base

>  <CAS> (219)
865362-74-9

>  <URL> (219)
http://selleckchem.com/products/fr180204.html

$$$$
GNE7915.cdx
csChFnd80/04192410092D

 31 33  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    2.8000    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
    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
    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
    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 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
   10.9119    0.0000    0.0000 F   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
   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 O   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
   10.9119    4.2000    0.0000 O   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    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 F   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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
 12 18  1  0  0  0  0
 13 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
 19 26  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (220)
2788

>  <Formula> (220)
C19H21F4N5O3

>  <MolWeight> (220)
443.3953528

>  <Cat> (220)
S7528

>  <Name> (220)
GNE-7915

>  <Synonyms> (220)
N/A

>  <Target> (220)
LRRK2

>  <Form> (220)
free base

>  <CAS> (220)
1351761-44-8

>  <URL> (220)
http://selleckchem.com/products/gne-7915.html

$$$$
BAY 87-2243.cdx
csChFnd80/04192410092D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823    3.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7612    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983    5.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5100    6.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417    6.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1735    5.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099    4.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2735    7.5720    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  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
 15 13  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  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
 18 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  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  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
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (221)
2792

>  <Formula> (221)
C26H26F3N7O2

>  <MolWeight> (221)
525.5255496

>  <Cat> (221)
S7309

>  <Name> (221)
BAY 87-2243

>  <Synonyms> (221)
N/A

>  <Target> (221)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (221)
Free Base

>  <CAS> (221)
1227158-85-1

>  <URL> (221)
http://selleckchem.com/products/bay-87-2243.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/04192410092D

 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> (222)
2794

>  <Formula> (222)
C16H21ClIN3O4S

>  <MolWeight> (222)
513.77811

>  <Cat> (222)
S7332

>  <Name> (222)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (222)
N/A

>  <Target> (222)
Ras

>  <Form> (222)
free base

>  <CAS> (222)
1469337-91-4

>  <URL> (222)
http://selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
Zotarolimus.cdx
csChFnd80/04192410092D

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.6539    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7783    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9907    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4415    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    5.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9907    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5031    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5031    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7156    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    6.8124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5031    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    9.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6534    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2912    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887    9.2501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8560    8.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    6.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   10.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0655   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   12.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531   13.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   14.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   13.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282   12.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6406   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   11.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   12.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   14.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   15.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   16.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   13.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   11.1956    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  6  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 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
  1 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  1  0  0  0
  8 19  1  6  0  0  0
  9 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  6  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 37 39  1  0  0  0  0
 17 40  2  0  0  0  0
 17 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
 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 43  1  0  0  0  0
 44 49  1  0  0  0  0
 37 50  2  0  0  0  0
 39 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 52  1  6  0  0  0
 49 53  2  0  0  0  0
 44 54  1  6  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  1  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 57  1  0  0  0  0
 61 63  1  1  0  0  0
 60 65  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 65  1  0  0  0  0
 55 70  1  6  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (223)
2797

>  <Formula> (223)
C52H79N5O12

>  <MolWeight> (223)
966.20996

>  <Cat> (223)
S7091

>  <Name> (223)
Zotarolimus (ABT-578)

>  <Synonyms> (223)
A 179578

>  <Target> (223)
FKBP,mTOR

>  <Form> (223)
free base

>  <CAS> (223)
221877-54-9

>  <URL> (223)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
deltarasin.cdx
csChFnd80/04192410092D

 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> (224)
2805

>  <Formula> (224)
C40H37N5O

>  <MolWeight> (224)
603.75468

>  <Cat> (224)
S7224

>  <Name> (224)
Deltarasin

>  <Synonyms> (224)
N/A

>  <Target> (224)
PDE,Ras

>  <Form> (224)
free base

>  <CAS> (224)
1440898-61-2

>  <URL> (224)
http://selleckchem.com/products/deltarasin.html

$$$$
6H05.cdx
csChFnd80/04192410092D

 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> (225)
2814

>  <Formula> (225)
C22H31ClF3N3O4S3

>  <MolWeight> (225)
590.1424496

>  <Cat> (225)
S7330

>  <Name> (225)
6H05

>  <Synonyms> (225)
N/A

>  <Target> (225)
Ras

>  <Form> (225)
free base

>  <CAS> (225)
2061344-88-3

>  <URL> (225)
http://selleckchem.com/products/6h05.html

$$$$
GNE-9605.cdx
csChFnd80/04192410092D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.5868   11.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992    9.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992   12.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   12.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   11.7866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   13.8866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   13.1866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241    9.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    9.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    8.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    7.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    6.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    6.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070    7.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    7.8964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    4.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4591    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    2.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    3.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8132    3.5743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  4 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
 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
 15 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 25  1  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  1  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 27  1  0  0  0  0
M  END
>  <Mol_ID> (226)
2821

>  <Formula> (226)
C17H20ClF4N7O

>  <MolWeight> (226)
449.8336128

>  <Cat> (226)
S7368

>  <Name> (226)
GNE-9605

>  <Synonyms> (226)
N/A

>  <Target> (226)
LRRK2

>  <Form> (226)
free base

>  <CAS> (226)
1536200-31-3

>  <URL> (226)
http://selleckchem.com/products/gne-9605.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/04192410092D

 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> (227)
2828

>  <Formula> (227)
C15H17ClIN3O3

>  <MolWeight> (227)
449.67125

>  <Cat> (227)
S7331

>  <Name> (227)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (227)
N/A

>  <Target> (227)
Ras

>  <Form> (227)
free base

>  <CAS> (227)
1469337-95-8

>  <URL> (227)
http://selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
AGK 2.cdx
csChFnd80/04192410092D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    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
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  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
  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
  1 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 18  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
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (228)
2830

>  <Formula> (228)
C23H13Cl2N3O2

>  <MolWeight> (228)
434.27422

>  <Cat> (228)
S7577

>  <Name> (228)
AGK2

>  <Synonyms> (228)
N/A

>  <Target> (228)
Sirtuin

>  <Form> (228)
free base

>  <CAS> (228)
304896-28-4

>  <URL> (228)
http://selleckchem.com/products/agk2.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/04192410092D

 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> (229)
2850

>  <Formula> (229)
C17H22N8O

>  <MolWeight> (229)
354.40958

>  <Cat> (229)
S7016

>  <Name> (229)
VS-5584 (SB2343)

>  <Synonyms> (229)
N/A

>  <Target> (229)
PI3K

>  <Form> (229)
free base

>  <CAS> (229)
1246560-33-7

>  <URL> (229)
http://selleckchem.com/products/vs-5584-sb2343.html

$$$$
RBC8.cdx
csChFnd80/04192410092D

 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> (230)
2871

>  <Formula> (230)
C25H20N4O3

>  <MolWeight> (230)
424.4513

>  <Cat> (230)
S7606

>  <Name> (230)
RBC8

>  <Synonyms> (230)
N/A

>  <Target> (230)
Ras

>  <Form> (230)
free base

>  <CAS> (230)
361185-42-4

>  <URL> (230)
http://selleckchem.com/products/rbc8.html

$$$$
ML141.cdx
csChFnd80/04192410092D

 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> (231)
2877

>  <Formula> (231)
C22H21N3O3S

>  <MolWeight> (231)
407.48544

>  <Cat> (231)
S7686

>  <Name> (231)
ML141

>  <Synonyms> (231)
CID-2950007

>  <Target> (231)
Apoptosis related,p38 MAPK,Rho

>  <Form> (231)
free base

>  <CAS> (231)
71203-35-5

>  <URL> (231)
http://selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/04192410092D

 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> (232)
2879

>  <Formula> (232)
C13H20Cl4N2O3

>  <MolWeight> (232)
394.1215

>  <Cat> (232)
S7612

>  <Name> (232)
PX-478 2HCl

>  <Synonyms> (232)
N/A

>  <Target> (232)
Apoptosis related,HIF

>  <Form> (232)
dihydrochloride

>  <CAS> (232)
685898-44-6

>  <URL> (232)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
Piperlongumine.cdx
csChFnd80/04192410092D

 23 24  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 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
    1.2124    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
    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
    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    4.9000    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
   10.9119    2.1000    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
    8.4870    0.7000    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
    3.6373    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  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
  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 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  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (233)
2885

>  <Formula> (233)
C17H19NO5

>  <MolWeight> (233)
317.33646

>  <Cat> (233)
S7551

>  <Name> (233)
Piperlongumine

>  <Synonyms> (233)
PPLGM, Piplartine

>  <Target> (233)
CRM1,ROS

>  <Form> (233)
free base

>  <CAS> (233)
20069-09-4

>  <URL> (233)
http://selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/04192410092D

 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> (234)
2886

>  <Formula> (234)
C17H16ClN3O

>  <MolWeight> (234)
313.78144

>  <Cat> (234)
S7563

>  <Name> (234)
AT13148

>  <Synonyms> (234)
N/A

>  <Target> (234)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (234)
free base

>  <CAS> (234)
1056901-62-2

>  <URL> (234)
http://selleckchem.com/products/at13148.html

$$$$
GKT137831.cdx
csChFnd80/04192410092D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.3790    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    4.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    7.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    5.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134    7.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361    9.2452    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  2  1  0  0  0  0
  4  6  1  0  0  0  0
  3  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  2  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
  2 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  1  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  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
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (235)
2907

>  <Formula> (235)
C21H19ClN4O2

>  <MolWeight> (235)
394.85416

>  <Cat> (235)
S7171

>  <Name> (235)
Setanaxib (GKT137831)

>  <Synonyms> (235)
GKT831

>  <Target> (235)
Ferroptosis,NADPH-oxidase,ROS

>  <Form> (235)
free base

>  <CAS> (235)
1218942-37-0

>  <URL> (235)
http://selleckchem.com/products/gkt137831.html

$$$$
Salirasib.cdx
csChFnd80/04192410092D

 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> (236)
2910

>  <Formula> (236)
C22H30O2S

>  <MolWeight> (236)
358.5374

>  <Cat> (236)
S7684

>  <Name> (236)
Salirasib

>  <Synonyms> (236)
Farnesylthiosalicylic acid, FTS

>  <Target> (236)
Autophagy,PPMTase,Ras

>  <Form> (236)
free base

>  <CAS> (236)
162520-00-5

>  <URL> (236)
http://selleckchem.com/products/salirasib.html

$$$$
CCG-1423.cdx
csChFnd80/04192410092D

 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> (237)
2916

>  <Formula> (237)
C18H13ClF6N2O3

>  <MolWeight> (237)
454.7508392

>  <Cat> (237)
S7719

>  <Name> (237)
CCG-1423

>  <Synonyms> (237)
N/A

>  <Target> (237)
Rho

>  <Form> (237)
free base

>  <CAS> (237)
285986-88-1

>  <URL> (237)
http://selleckchem.com/products/ccg-1423.html

$$$$
LY2584702 tosylate.cdx
csChFnd80/04192410092D

 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> (238)
2918

>  <Formula> (238)
C28H27F4N7O3S

>  <MolWeight> (238)
617.6176928

>  <Cat> (238)
S7704

>  <Name> (238)
LY2584702 Tosylate

>  <Synonyms> (238)
N/A

>  <Target> (238)
S6 Kinase

>  <Form> (238)
free base

>  <CAS> (238)
1082949-68-5

>  <URL> (238)
http://selleckchem.com/products/ly2584702-tosylate.html

$$$$
BQU57.cdx
csChFnd80/04192410092D

 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> (239)
2928

>  <Formula> (239)
C16H13F3N4O

>  <MolWeight> (239)
334.2958296

>  <Cat> (239)
S7607

>  <Name> (239)
BQU57

>  <Synonyms> (239)
N/A

>  <Target> (239)
Ras

>  <Form> (239)
free base

>  <CAS> (239)
1637739-82-2

>  <URL> (239)
http://selleckchem.com/products/bqu57.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/04192410092D

 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> (240)
2945

>  <Formula> (240)
C29H34Cl2FN3O3

>  <MolWeight> (240)
562.5029632

>  <Cat> (240)
S7649

>  <Name> (240)
MI-773 (SAR405838)

>  <Synonyms> (240)
N/A

>  <Target> (240)
MDM2/MDMX,p53

>  <Form> (240)
free base

>  <CAS> (240)
1303607-60-4

>  <URL> (240)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/04192410092D

 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> (241)
2949

>  <Formula> (241)
C26H24N6O2S2

>  <MolWeight> (241)
516.63776

>  <Cat> (241)
S7792

>  <Name> (241)
SRT2104 (GSK2245840)

>  <Synonyms> (241)
N/A

>  <Target> (241)
Sirtuin

>  <Form> (241)
free base

>  <CAS> (241)
1093403-33-8

>  <URL> (241)
http://selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/04192410092D

 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> (242)
2956

>  <Formula> (242)
C18H17Cl2FN4OS

>  <MolWeight> (242)
427.3231832

>  <Cat> (242)
S7521

>  <Name> (242)
Afuresertib (GSK2110183)

>  <Synonyms> (242)
N/A

>  <Target> (242)
Akt

>  <Form> (242)
free base

>  <CAS> (242)
1047644-62-1

>  <URL> (242)
http://selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
CB-839.cdx
csChFnd80/04192410092D

 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> (243)
2958

>  <Formula> (243)
C26H24F3N7O3S

>  <MolWeight> (243)
571.5740696

>  <Cat> (243)
S7655

>  <Name> (243)
Telaglenastat (CB-839)

>  <Synonyms> (243)
N/A

>  <Target> (243)
Autophagy,Glutaminase

>  <Form> (243)
free base

>  <CAS> (243)
1439399-58-2

>  <URL> (243)
http://selleckchem.com/products/cb-839.html

$$$$
MHY1485.cdx
csChFnd80/04192410092D

 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> (244)
2966

>  <Formula> (244)
C17H21N7O4

>  <MolWeight> (244)
387.39314

>  <Cat> (244)
S7811

>  <Name> (244)
MHY1485

>  <Synonyms> (244)
N/A

>  <Target> (244)
Autophagy,mTOR

>  <Form> (244)
free base

>  <CAS> (244)
326914-06-1

>  <URL> (244)
http://selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/04192410092D

 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> (245)
2967

>  <Formula> (245)
C36H46N8O3

>  <MolWeight> (245)
638.80224

>  <Cat> (245)
S7334

>  <Name> (245)
ERK5-IN-1

>  <Synonyms> (245)
XMD17-109

>  <Target> (245)
ERK

>  <Form> (245)
free base

>  <CAS> (245)
1435488-37-1

>  <URL> (245)
http://selleckchem.com/products/erk5-in-1.html

$$$$
SU6656.cdx
csChFnd80/04192410092D

 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> (246)
2968

>  <Formula> (246)
C19H21N3O3S

>  <MolWeight> (246)
371.45334

>  <Cat> (246)
S7774

>  <Name> (246)
SU6656

>  <Synonyms> (246)
N/A

>  <Target> (246)
Src

>  <Form> (246)
free base

>  <CAS> (246)
330161-87-0

>  <URL> (246)
http://selleckchem.com/products/su6656.html

$$$$
LY3009120.cdx
csChFnd80/04192410092D

 31 33  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 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
    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 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    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
    8.4870    0.0000    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
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 F   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
   14.5492    2.1000    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    2.1000    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
   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
   18.1865    4.2000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  8 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
 19 20  1  0  0  0  0
 17 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
 23 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
M  END
>  <Mol_ID> (247)
2979

>  <Formula> (247)
C23H29FN6O

>  <MolWeight> (247)
424.5143632

>  <Cat> (247)
S7842

>  <Name> (247)
LY3009120

>  <Synonyms> (247)
DP-4978

>  <Target> (247)
Autophagy,Raf

>  <Form> (247)
Free Base

>  <CAS> (247)
1454682-72-4

>  <URL> (247)
http://selleckchem.com/products/ly3009120.html

$$$$
HTH-01-015.cdx
csChFnd80/04192410092D

 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> (248)
2982

>  <Formula> (248)
C26H28N8O

>  <MolWeight> (248)
468.55352

>  <Cat> (248)
S7318

>  <Name> (248)
HTH-01-015

>  <Synonyms> (248)
N/A

>  <Target> (248)
AMPK

>  <Form> (248)
free base

>  <CAS> (248)
1613724-42-7

>  <URL> (248)
http://selleckchem.com/products/hth-01-015.html

$$$$
BVD-523.cdx
csChFnd80/04192410092D

 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> (249)
2985

>  <Formula> (249)
C21H22Cl2N4O2

>  <MolWeight> (249)
433.33098

>  <Cat> (249)
S7854

>  <Name> (249)
Ulixertinib (BVD-523)

>  <Synonyms> (249)
VRT752271

>  <Target> (249)
ERK

>  <Form> (249)
free base

>  <CAS> (249)
869886-67-9

>  <URL> (249)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
BPTES.cdx
csChFnd80/04192410092D

 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> (250)
2987

>  <Formula> (250)
C24H24N6O2S3

>  <MolWeight> (250)
524.68136

>  <Cat> (250)
S7753

>  <Name> (250)
BPTES

>  <Synonyms> (250)
N/A

>  <Target> (250)
Glutaminase

>  <Form> (250)
free base

>  <CAS> (250)
314045-39-1

>  <URL> (250)
http://selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/04192410092D

 30 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 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
    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 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
   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 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    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
   14.6683    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 14 15  1  0  0  0  0
 15 10  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  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  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 25  1  0  0  0  0
M  END
>  <Mol_ID> (251)
2988

>  <Formula> (251)
C24H25N5O

>  <MolWeight> (251)
399.4882

>  <Cat> (251)
S7840

>  <Name> (251)
Dorsomorphin (Compound C)

>  <Synonyms> (251)
BML-275,Compound C

>  <Target> (251)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (251)
Free Base

>  <CAS> (251)
866405-64-3

>  <URL> (251)
http://selleckchem.com/products/dorsomorphin.html

$$$$
KC7F2.cdx
csChFnd80/04192410092D

 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> (252)
2993

>  <Formula> (252)
C16H16Cl4N2O4S4

>  <MolWeight> (252)
570.38124

>  <Cat> (252)
S7946

>  <Name> (252)
KC7F2

>  <Synonyms> (252)
N/A

>  <Target> (252)
HIF

>  <Form> (252)
free base

>  <CAS> (252)
927822-86-4

>  <URL> (252)
http://selleckchem.com/products/kc7f2.html

$$$$

csChFnd80/04192410092D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.4716    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    0.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0440    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2319    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4440    1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796    5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059    6.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273    7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568    6.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1730    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    6.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    6.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    7.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2451    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    4.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 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
 11 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 11  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 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  2  0  0  0  0
 26 11  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  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
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (253)
2995

>  <Formula> (253)
C26H28N4O3

>  <MolWeight> (253)
444.52552

>  <Cat> (253)
S7921

>  <Name> (253)
DEL-22379

>  <Synonyms> (253)
N/A

>  <Target> (253)
ERK

>  <Form> (253)
free base

>  <CAS> (253)
181223-80-3

>  <URL> (253)
http://selleckchem.com/products/del-22379.html

$$$$
STF-31.cdx
csChFnd80/04192410092D

 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> (254)
2997

>  <Formula> (254)
C23H25N3O3S

>  <MolWeight> (254)
423.5279

>  <Cat> (254)
S7931

>  <Name> (254)
STF-31

>  <Synonyms> (254)
N/A

>  <Target> (254)
GLUT

>  <Form> (254)
free base

>  <CAS> (254)
724741-75-7

>  <URL> (254)
http://selleckchem.com/products/stf-31.html

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/04192410092D

 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> (255)
3004

>  <Formula> (255)
C21H18FN5O5S

>  <MolWeight> (255)
471.4615232

>  <Cat> (255)
S7170

>  <Name> (255)
Avutometinib

>  <Synonyms> (255)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (255)
MEK,Raf

>  <Form> (255)
free base

>  <CAS> (255)
946128-88-7

>  <URL> (255)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
GSK621.cdx
csChFnd80/04192410092D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2517    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   12.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    9.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   12.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5538    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
  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
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 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  8  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
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 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
 33 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (256)
3007

>  <Formula> (256)
C26H20ClN3O5

>  <MolWeight> (256)
489.9071

>  <Cat> (256)
S7898

>  <Name> (256)
GSK621

>  <Synonyms> (256)
N/A

>  <Target> (256)
AMPK

>  <Form> (256)
free base

>  <CAS> (256)
1346607-05-3

>  <URL> (256)
http://selleckchem.com/products/gsk621.html

$$$$
Sotagliflozin (LX4211).cdx
csChFnd80/04192410092D

 29 31  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
    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 Cl  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
   12.1244    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  2  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
   12.1244    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 S   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
   16.9741    3.5000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 19 24  1  6  0  0  0
 17 25  1  6  0  0  0
 24 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
M  END
>  <Mol_ID> (257)
3009

>  <Formula> (257)
C21H25ClO5S

>  <MolWeight> (257)
424.9382

>  <Cat> (257)
S8103

>  <Name> (257)
Sotagliflozin (LX4211)

>  <Synonyms> (257)
LP-802034

>  <Target> (257)
SGLT

>  <Form> (257)
free base

>  <CAS> (257)
1018899-04-1

>  <URL> (257)
http://selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
NCT-501.cdx
csChFnd80/04192410092D

 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> (258)
3019

>  <Formula> (258)
C21H32N6O3

>  <MolWeight> (258)
416.51718

>  <Cat> (258)
S7941

>  <Name> (258)
NCT-501

>  <Synonyms> (258)
N/A

>  <Target> (258)
Dehydrogenase

>  <Form> (258)
free base

>  <CAS> (258)
1802088-50-1

>  <URL> (258)
http://selleckchem.com/products/nct-501.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/04192410092D

 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> (259)
3027

>  <Formula> (259)
C24H20Cl2FN5O2

>  <MolWeight> (259)
500.3523032

>  <Cat> (259)
S7709

>  <Name> (259)
VX-11e

>  <Synonyms> (259)
VTX-11e, Vertex-11e

>  <Target> (259)
ERK

>  <Form> (259)
free base

>  <CAS> (259)
896720-20-0

>  <URL> (259)
http://selleckchem.com/products/vx-11e.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/04192410092D

 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> (260)
3031

>  <Formula> (260)
C13H14N6O

>  <MolWeight> (260)
270.28986

>  <Cat> (260)
S7646

>  <Name> (260)
Voxtalisib (XL765)

>  <Synonyms> (260)
SAR245409

>  <Target> (260)
mTOR,PI3K

>  <Form> (260)
free base

>  <CAS> (260)
934493-76-2

>  <URL> (260)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
LJI308.cdx
csChFnd80/04192410092D

 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> (261)
3035

>  <Formula> (261)
C21H18F2N2O2

>  <MolWeight> (261)
368.3766264

>  <Cat> (261)
S7871

>  <Name> (261)
LJI308

>  <Synonyms> (261)
N/A

>  <Target> (261)
S6 Kinase

>  <Form> (261)
free base

>  <CAS> (261)
1627709-94-7

>  <URL> (261)
http://selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/04192410092D

 19 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 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
    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 O   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
    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
    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 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 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
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (262)
3036

>  <Formula> (262)
C12H9ClN2O4

>  <MolWeight> (262)
280.66386

>  <Cat> (262)
S7979

>  <Name> (262)
FG-2216

>  <Synonyms> (262)
N/A

>  <Target> (262)
HIF

>  <Form> (262)
free base

>  <CAS> (262)
223387-75-5

>  <URL> (262)
http://selleckchem.com/products/fg-2216.html

$$$$
NSC59984.cdx
csChFnd80/04192410092D

 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> (263)
3044

>  <Formula> (263)
C12H15N3O4

>  <MolWeight> (263)
265.2652

>  <Cat> (263)
S8106

>  <Name> (263)
NSC59984

>  <Synonyms> (263)
N/A

>  <Target> (263)
p53

>  <Form> (263)
free base

>  <CAS> (263)
803647-40-7

>  <URL> (263)
http://selleckchem.com/products/nsc59984.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/04192410092D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.8918    2.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    4.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    1.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    3.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    3.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    5.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    7.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    7.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (264)
3048

>  <Formula> (264)
C13H14N8O2

>  <MolWeight> (264)
314.30266

>  <Cat> (264)
S8138

>  <Name> (264)
Molidustat (BAY 85-3934)

>  <Synonyms> (264)
N/A

>  <Target> (264)
HIF

>  <Form> (264)
free base

>  <CAS> (264)
1154028-82-6

>  <URL> (264)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/04192410092D

 28 30  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 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
    8.4870    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 O   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 N   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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
    9.6995    4.2000    0.0000 O   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
   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
    9.6995    8.4000    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
    8.4870    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
  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  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
 12 14  1  0  0  0  0
  2 15  2  0  0  0  0
  4 16  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  3 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
M  END
>  <Mol_ID> (265)
3057

>  <Formula> (265)
C19H27N3O6

>  <MolWeight> (265)
393.43418

>  <Cat> (265)
S8171

>  <Name> (265)
Daprodustat (GSK1278863)

>  <Synonyms> (265)
N/A

>  <Target> (265)
HIF

>  <Form> (265)
free base

>  <CAS> (265)
960539-70-2

>  <URL> (265)
http://selleckchem.com/products/daprodustat.html

$$$$
CC-223.cdx
csChFnd80/04192410092D

 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> (266)
3059

>  <Formula> (266)
C21H27N5O3

>  <MolWeight> (266)
397.47078

>  <Cat> (266)
S7886

>  <Name> (266)
Onatasertib (CC 223)

>  <Synonyms> (266)
ATG-008

>  <Target> (266)
mTOR

>  <Form> (266)
free base

>  <CAS> (266)
1228013-30-6

>  <URL> (266)
http://selleckchem.com/products/cc-223.html

$$$$
LJH685.cdx
csChFnd80/04192410092D

 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> (267)
3065

>  <Formula> (267)
C22H21F2N3O

>  <MolWeight> (267)
381.4184464

>  <Cat> (267)
S7870

>  <Name> (267)
LJH685

>  <Synonyms> (267)
N/A

>  <Target> (267)
S6 Kinase

>  <Form> (267)
free base

>  <CAS> (267)
1627710-50-2

>  <URL> (267)
http://selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/04192410092D

 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> (268)
3066

>  <Formula> (268)
C18H16Cl2F2N4O2

>  <MolWeight> (268)
429.2480464

>  <Cat> (268)
S7492

>  <Name> (268)
Uprosertib (GSK2141795)

>  <Synonyms> (268)
GSK795

>  <Target> (268)
Akt

>  <Form> (268)
free base

>  <CAS> (268)
1047634-65-0

>  <URL> (268)
http://selleckchem.com/products/gsk2141795.html

$$$$
ON123300.cdx
csChFnd80/04192410092D

 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> (269)
3069

>  <Formula> (269)
C24H27N7O

>  <MolWeight> (269)
429.51748

>  <Cat> (269)
S8161

>  <Name> (269)
ON123300

>  <Synonyms> (269)
N/A

>  <Target> (269)
AMPK,CDK,c-RET,FGFR,PDGFR,Src

>  <Form> (269)
free base

>  <CAS> (269)
1357470-29-1

>  <URL> (269)
http://selleckchem.com/products/on123300.html

$$$$
NSC348884.cdx
csChFnd80/04192410092D

 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> (270)
3076

>  <Formula> (270)
C38H40N10

>  <MolWeight> (270)
636.7912

>  <Cat> (270)
S8149

>  <Name> (270)
NSC348884

>  <Synonyms> (270)
N/A

>  <Target> (270)
Apoptosis related,p53

>  <Form> (270)
free base

>  <CAS> (270)
81624-55-7

>  <URL> (270)
http://selleckchem.com/products/nsc348884.html

$$$$
WZB117.cdx
csChFnd80/04192410092D

 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> (271)
3078

>  <Formula> (271)
C20H13FO6

>  <MolWeight> (271)
368.3120232

>  <Cat> (271)
S7927

>  <Name> (271)
WZB117

>  <Synonyms> (271)
N/A

>  <Target> (271)
GLUT

>  <Form> (271)
free base

>  <CAS> (271)
1223397-11-2

>  <URL> (271)
http://selleckchem.com/products/wzb117.html

$$$$
MLN2480.cdx
csChFnd80/04192410092D

 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> (272)
3079

>  <Formula> (272)
C17H12Cl2F3N7O2S

>  <MolWeight> (272)
506.2890896

>  <Cat> (272)
S7121

>  <Name> (272)
Tovorafenib (MLN2480)

>  <Synonyms> (272)
BIIB-024, TAK580, AMG-2112819, BSK1369, DAY-101

>  <Target> (272)
Raf

>  <Form> (272)
free base

>  <CAS> (272)
1096708-71-2

>  <URL> (272)
http://selleckchem.com/products/mln2480.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/04192410092D

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.6354    6.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    6.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    7.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    4.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    4.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6813    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    4.8883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.0034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    6.8007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6081    4.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8153    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780    2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303    3.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    3.5663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    1.8576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   10.3041    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  7  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  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
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 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
 25 33  1  0  0  0  0
 25 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 35  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 12 41  3  0  0  0  0
M  END
>  <Mol_ID> (273)
3084

>  <Formula> (273)
C28H22ClF3N6O3

>  <MolWeight> (273)
582.9608896

>  <Cat> (273)
S8206

>  <Name> (273)
Ivosidenib (AG-120)

>  <Target> (273)
Dehydrogenase

>  <Form> (273)
free base

>  <CAS> (273)
1448347-49-6

>  <URL> (273)
http://selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/04192410092D

 36 38  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 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
    6.0622    1.4000    0.0000 F   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
    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 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
    6.0622    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
    9.6995    7.7000    0.0000 O   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
   13.3368    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  1  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    7.7000    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
    1.2124    0.0000    0.0000 F   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
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 14  9  1  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Mol_ID> (274)
3085

>  <Formula> (274)
C21H20F7N3O4S

>  <MolWeight> (274)
543.4550224

>  <Cat> (274)
S8219

>  <Name> (274)
Bitopertin

>  <Synonyms> (274)
RG1678, RO-4917838

>  <Target> (274)
Amino acid transporter,GlyT

>  <Form> (274)
free base

>  <CAS> (274)
845614-11-1

>  <URL> (274)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
ETC-1002.cdx
csChFnd80/04192410092D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 O   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
    1.2124    3.5000    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
    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
    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 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
    9.6995    0.0000    0.0000 O   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 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
   15.7617    0.7000    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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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  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
 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (275)
3100

>  <Formula> (275)
C19H36O5

>  <MolWeight> (275)
344.48614

>  <Cat> (275)
S7953

>  <Name> (275)
ETC-1002

>  <Synonyms> (275)
Bempedoic acid, ESP-55016

>  <Target> (275)
AMPK,ATP-citrate lyase,LDL

>  <Form> (275)
free base

>  <CAS> (275)
738606-46-7

>  <URL> (275)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/04192410092D

 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> (276)
3101

>  <Formula> (276)
C27H25F3N8O2

>  <MolWeight> (276)
550.5350096

>  <Cat> (276)
S7752

>  <Name> (276)
Pluripotin (SC1)

>  <Synonyms> (276)
N/A

>  <Target> (276)
ERK,S6 Kinase

>  <Form> (276)
free base

>  <CAS> (276)
839707-37-8

>  <URL> (276)
http://selleckchem.com/products/pluripotin-sc1.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/04192410092D

 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> (277)
3102

>  <Formula> (277)
C19H17F6N7O

>  <MolWeight> (277)
473.3749992

>  <Cat> (277)
S8205

>  <Name> (277)
Enasidenib (AG-221)

>  <Synonyms> (277)
N/A

>  <Target> (277)
Dehydrogenase

>  <Form> (277)
free base

>  <CAS> (277)
1446502-11-9

>  <URL> (277)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
PLX7904.cdx
csChFnd80/04192410092D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.6124    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    1.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    5.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7449    4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1143    4.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5469    5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    6.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2407    6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3123    2.8213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3040    7.5651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0511    3.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    3.6945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0582    5.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7728    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7929    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1351    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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  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
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  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
 32 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  7  1  0  0  0  0
M  END
>  <Mol_ID> (278)
3107

>  <Formula> (278)
C24H22F2N6O3S

>  <MolWeight> (278)
512.5316864

>  <Cat> (278)
S7964

>  <Name> (278)
PLX7904

>  <Synonyms> (278)
PB04

>  <Target> (278)
Raf

>  <Form> (278)
free base

>  <CAS> (278)
1393465-84-3

>  <URL> (278)
http://selleckchem.com/products/plx7904.html

$$$$
Kobe0065.cdx
csChFnd80/04192410092D

 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> (279)
3144

>  <Formula> (279)
C15H11ClF3N5O4S

>  <MolWeight> (279)
449.7921496

>  <Cat> (279)
S8303

>  <Name> (279)
Kobe0065

>  <Synonyms> (279)
N/A

>  <Target> (279)
Ras

>  <Form> (279)
free base

>  <CAS> (279)
436133-68-5

>  <URL> (279)
http://selleckchem.com/products/kobe0065.html

$$$$
LY3023414.cdx
csChFnd80/04192410092D

 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> (280)
3168

>  <Formula> (280)
C23H26N4O3

>  <MolWeight> (280)
406.47754

>  <Cat> (280)
S8322

>  <Name> (280)
Samotolisib (LY3023414)

>  <Synonyms> (280)
GTPL8918

>  <Target> (280)
DNA-PK,mTOR,PI3K

>  <Form> (280)
free base

>  <CAS> (280)
1386874-06-1

>  <URL> (280)
http://selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/04192410092D

 33 33  0  0  0  0  0  0  0  0999 V2000
    8.3340    4.8497    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340    3.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    3.6373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5465    6.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5465    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    7.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    7.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    6.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.8072    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  2  0  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
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (281)
3169

>  <Formula> (281)
C24H42O7P2

>  <MolWeight> (281)
504.533602

>  <Cat> (281)
S8302

>  <Name> (281)
SR-12813

>  <Synonyms> (281)
N/A

>  <Target> (281)
HMG-CoA Reductase

>  <Form> (281)
free base

>  <CAS> (281)
126411-39-0

>  <URL> (281)
http://selleckchem.com/products/sr-12813.html

$$$$
PRIMA-1.cdx
csChFnd80/04192410092D

 13 14  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
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    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
    3.6373    0.0000    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
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (282)
3179

>  <Formula> (282)
C9H15NO3

>  <MolWeight> (282)
185.2203

>  <Cat> (282)
S7723

>  <Name> (282)
PRIMA-1

>  <Synonyms> (282)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (282)
p53

>  <Form> (282)
free base

>  <CAS> (282)
5608-24-2

>  <URL> (282)
http://selleckchem.com/products/prima-1.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/04192410092D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  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    1.4000    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
    3.6373    2.1000    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
    7.2746    0.0000    0.0000 O   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 O   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 Na  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  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  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
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (283)
3188

>  <Formula> (283)
C5H8NNaO4

>  <MolWeight> (283)
169.11109

>  <Cat> (283)
S4721

>  <Name> (283)
L-Glutamic acid monosodium salt

>  <Synonyms> (283)
Monosodium glutamate, MSG

>  <Target> (283)
GluR

>  <Form> (283)
sodium salt

>  <CAS> (283)
142-47-2

>  <URL> (283)
http://selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
Deguelin.cdx
csChFnd80/04192410092D

 31 35  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    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
    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 O   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 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
    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 O   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
    0.0000    7.7000    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
   12.1244    2.1000    0.0000 O   0  0  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    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
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    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
  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  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  2  0  0  0  0
 18 12  1  0  0  0  0
  6 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  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (284)
3210

>  <Formula> (284)
C23H22O6

>  <MolWeight> (284)
394.41718

>  <Cat> (284)
S8132

>  <Name> (284)
Deguelin

>  <Synonyms> (284)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (284)
Akt,PI3K

>  <Form> (284)
free base

>  <CAS> (284)
522-17-8

>  <URL> (284)
http://selleckchem.com/products/deguelin.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/04192410092D

  6  5  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    0.7000    0.0000 N   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    2.1000    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
  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> (285)
3212

>  <Formula> (285)
C3H7NO2

>  <MolWeight> (285)
89.09318

>  <Cat> (285)
S4702

>  <Name> (285)
Sarcosine

>  <Synonyms> (285)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (285)
Amino acid transporter,GlyT,NMDAR

>  <Form> (285)
free base

>  <CAS> (285)
107-97-1

>  <URL> (285)
http://selleckchem.com/products/sarcosine.html

$$$$
GGTI 298.cdx
csChFnd80/04192410092D

 41 42  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
    6.0622    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
    8.4870    2.1000    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 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
    8.4870    6.3000    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    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
    3.6373    4.9000    0.0000 N   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
    7.2746    7.0000    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
    7.2746    0.0000    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    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  2  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    0.7000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  2  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
    3.6373    2.1000    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
   13.3368    6.3000    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
    1.2124    0.7000    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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    3.6694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    2.9719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3857    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    0.1694    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  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 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 20 13  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  1  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  1  0  0  0  0
 19 22  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
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (286)
3221

>  <Formula> (286)
C29H34F3N3O5S

>  <MolWeight> (286)
593.6575696

>  <Cat> (286)
S7466

>  <Name> (286)
GGTI 298 TFA salt

>  <Synonyms> (286)
N/A

>  <Target> (286)
Transferase

>  <Form> (286)
trifluoroacetat

>  <CAS> (286)
1217457-86-7

>  <URL> (286)
http://selleckchem.com/products/ggti-298.html

$$$$
GDC-0084.cdx
csChFnd80/04192410092D

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.9467    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213    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  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
 12 13  1  0  0  0  0
 13  9  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
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <Mol_ID> (287)
3247

>  <Formula> (287)
C18H22N8O2

>  <MolWeight> (287)
382.41968

>  <Cat> (287)
S8163

>  <Name> (287)
Paxalisib (GDC-0084)

>  <Synonyms> (287)
RG7666

>  <Target> (287)
mTOR,PI3K

>  <Form> (287)
free base

>  <CAS> (287)
1382979-44-3

>  <URL> (287)
http://selleckchem.com/products/gdc-0084.html

$$$$
CC-115.cdx
csChFnd80/04192410092D

 25 28  0  0  0  0  0  0  0  0999 V2000
    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 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    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
    2.2157    4.9000    0.0000 C   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
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 N   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
    9.4904    2.1000    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
   10.7028    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    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
   10.7028    2.8000    0.0000 N   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
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 O   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 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
  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
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
  7 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  7  1  0  0  0  0
M  END
>  <Mol_ID> (288)
3254

>  <Formula> (288)
C16H16N8O

>  <MolWeight> (288)
336.35124

>  <Cat> (288)
S7891

>  <Name> (288)
CC-115

>  <Synonyms> (288)
N/A

>  <Target> (288)
DNA-PK,mTOR

>  <Form> (288)
free base

>  <CAS> (288)
1228013-15-7

>  <URL> (288)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.3668    4.2000    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 N   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
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 N   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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7917    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.4000    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 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 10  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
 23 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  1  0  0  0  0
 16 32  1  6  0  0  0
M  END
>  <Mol_ID> (289)
3255

>  <Formula> (289)
C22H29N5O4S

>  <MolWeight> (289)
459.56176

>  <Cat> (289)
S8298

>  <Name> (289)
CZ415

>  <Synonyms> (289)
N/A

>  <Target> (289)
mTOR

>  <Form> (289)
free base

>  <CAS> (289)
1429639-50-8

>  <URL> (289)
http://selleckchem.com/products/cz415.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/04192410092D

 14 15  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  3  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
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    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
    3.6373    0.0000    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
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.6082    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  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 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
M  END
>  <Mol_ID> (290)
3263

>  <Formula> (290)
C10H17NO3

>  <MolWeight> (290)
199.24688

>  <Cat> (290)
S7724

>  <Name> (290)
Eprenetapopt (APR-246)

>  <Synonyms> (290)
PRIMA-1MET

>  <Target> (290)
Apoptosis related,Autophagy,p53

>  <Form> (290)
free base

>  <CAS> (290)
5291-32-7

>  <URL> (290)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
STO-609.cdx
csChFnd80/04192410092D

 24 28  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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   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
    4.6777    7.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    8.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    9.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   10.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   10.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    9.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  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 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  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (291)
3267

>  <Formula> (291)
C19H10N2O3

>  <MolWeight> (291)
314.2943

>  <Cat> (291)
S8274

>  <Name> (291)
STO-609

>  <Synonyms> (291)
N/A

>  <Target> (291)
AMPK,Autophagy,CaMK

>  <Form> (291)
free base

>  <CAS> (291)
52029-86-4

>  <URL> (291)
http://selleckchem.com/products/sto-609.html

$$$$
SRT2183.cdx
csChFnd80/04192410092D

 34 39  0  0  0  0  0  0  0  0999 V2000
    8.1864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    7.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    8.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    4.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    6.0608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3291    0.8941    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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
 15 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  2  0  0  0  0
 27 23  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
 32 34  1  6  0  0  0
M  END
>  <Mol_ID> (292)
3270

>  <Formula> (292)
C27H24N4O2S

>  <MolWeight> (292)
468.57006

>  <Cat> (292)
S8270

>  <Name> (292)
SRT2183

>  <Synonyms> (292)
N/A

>  <Target> (292)
Sirtuin

>  <Form> (292)
free base

>  <CAS> (292)
1001908-89-9

>  <URL> (292)
http://selleckchem.com/products/srt2183.html

$$$$
ARQ 092.cdx
csChFnd80/04192410092D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438    2.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.8139    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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 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
 23 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
 15 28  1  0  0  0  0
 16 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 16  1  0  0  0  0
M  END
>  <Mol_ID> (293)
3285

>  <Formula> (293)
C27H25ClN6

>  <MolWeight> (293)
468.9806

>  <Cat> (293)
S8339

>  <Name> (293)
Miransertib (ARQ 092) HCl

>  <Synonyms> (293)
Miransertib

>  <Target> (293)
Akt

>  <Form> (293)
hydrochloride

>  <CAS> (293)
1313883-00-9

>  <URL> (293)
http://selleckchem.com/products/arq-092.html

$$$$
S7743-CCT196969.cdx
csChFnd80/04192410092D

 38 42  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 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 N   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
    1.2124    4.2000    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
    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
    3.6373    8.4000    0.0000 F   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
    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
   10.0957    4.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    4.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639    6.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8541    7.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423    3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3067    6.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    5.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6349    7.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6494    7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    2.5534    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  6 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
 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 24 28  1  0  0  0  0
 26 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
 28 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 28  1  0  0  0  0
 21 38  2  0  0  0  0
M  END
>  <Mol_ID> (294)
3299

>  <Formula> (294)
C27H24FN7O3

>  <MolWeight> (294)
513.5229632

>  <Cat> (294)
S7743

>  <Name> (294)
CCT196969

>  <Synonyms> (294)
N/A

>  <Target> (294)
Raf,Src

>  <Form> (294)
free base

>  <CAS> (294)
1163719-56-9

>  <URL> (294)
http://selleckchem.com/products/cct196969.html

$$$$
Thiomyristoyl.cdx
csChFnd80/04192410092D

 41 42  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 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
    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 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  2  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    4.2000    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
   10.9119    0.7000    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
   13.3368    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
   15.7617    0.7000    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    2.8000    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
   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 N   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
    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
    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
    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
    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
    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
   10.9119   10.5000    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
  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 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
 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (295)
3307

>  <Formula> (295)
C34H51N3O3S

>  <MolWeight> (295)
581.85204

>  <Cat> (295)
S8245

>  <Name> (295)
Thiomyristoyl

>  <Synonyms> (295)
TM

>  <Target> (295)
Sirtuin

>  <Form> (295)
free base

>  <CAS> (295)
1429749-41-6

>  <URL> (295)
http://selleckchem.com/products/thiomyristoyl.html

$$$$
Salermide.cdx
csChFnd80/04192410092D

 30 33  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
    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 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
    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    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
    7.2746    9.1000    0.0000 N   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
    9.6995    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   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   10.5000    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 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    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
  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  2  0  0  0  0
 12 13  1  0  0  0  0
  9 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
 16 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
 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
M  END
>  <Mol_ID> (296)
3312

>  <Formula> (296)
C26H22N2O2

>  <MolWeight> (296)
394.46508

>  <Cat> (296)
S8460

>  <Name> (296)
Salermide

>  <Synonyms> (296)
N/A

>  <Target> (296)
Sirtuin

>  <Form> (296)
free base

>  <CAS> (296)
1105698-15-4

>  <URL> (296)
http://selleckchem.com/products/salermide.html

$$$$
YC-1.cdx
csChFnd80/04192410092D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3715    8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    8.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    4.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867    6.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092    7.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688    8.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    8.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5491    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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  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  6  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
  9 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
  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (297)
3314

>  <Formula> (297)
C19H16N2O2

>  <MolWeight> (297)
304.34254

>  <Cat> (297)
S7958

>  <Name> (297)
Lificiguat (YC-1)

>  <Synonyms> (297)
N/A

>  <Target> (297)
Guanylate Cyclase,HIF

>  <Form> (297)
free base

>  <CAS> (297)
170632-47-0

>  <URL> (297)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
MK-8617.cdx
csChFnd80/04192410092D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    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
    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
    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
    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
    7.2746    4.9000    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
    8.4871    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
    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
    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
    8.4871    7.0000    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
    9.6995   10.5000    0.0000 O   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
   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
  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  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 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
 22 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
M  END
>  <Mol_ID> (298)
3324

>  <Formula> (298)
C24H21N5O4

>  <MolWeight> (298)
443.45464

>  <Cat> (298)
S8443

>  <Name> (298)
MK-8617

>  <Synonyms> (298)
N/A

>  <Target> (298)
HIF

>  <Form> (298)
free base

>  <CAS> (298)
1187990-87-9

>  <URL> (298)
http://selleckchem.com/products/mk-8617.html

$$$$
10074-G5.cdx
csChFnd80/04192410092D

 25 28  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
    4.9688    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.7000    0.0000 O   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
    2.4249   10.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 O   0  5  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    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 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  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
  3 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
 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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (299)
3330

>  <Formula> (299)
C18H12N4O3

>  <MolWeight> (299)
332.31288

>  <Cat> (299)
S8426

>  <Name> (299)
10074-G5

>  <Synonyms> (299)
N/A

>  <Target> (299)
Myc

>  <Form> (299)
free base

>  <CAS> (299)
413611-93-5

>  <URL> (299)
http://selleckchem.com/products/10074-g5.html

$$$$
SRT3025.cdx
csChFnd80/04192410092D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   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
    5.8531    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   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
    8.3970    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    2.5326    0.0000 N   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
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893    7.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489    8.4655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275    6.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587    7.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4955    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8649    7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017    6.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1711    6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    9.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   10.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    9.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    5.1565    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
  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 11  1  0  0  0  0
  8 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
 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
 24 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 24  1  0  0  0  0
 28 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
 30 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 30  1  0  0  0  0
M  END
>  <Mol_ID> (300)
3338

>  <Formula> (300)
C31H32ClN5O2S2

>  <MolWeight> (300)
606.20108

>  <Cat> (300)
S8481

>  <Name> (300)
SRT3025 HCl

>  <Synonyms> (300)
N/A

>  <Target> (300)
Sirtuin

>  <Form> (300)
hydrochloride

>  <CAS> (300)
2070015-26-6

>  <URL> (300)
http://selleckchem.com/products/srt3025.html

$$$$
BAY-876.cdx
csChFnd80/04192410092D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.6453    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    9.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    9.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    6.7588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    9.4218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   10.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108   10.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    9.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726    9.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955   10.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   11.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   11.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878   10.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801   10.2553    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
 10 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
 13 15  2  0  0  0  0
 11 16  2  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  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
 19 27  1  0  0  0  0
 20 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
 32 35  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
 35 36  3  0  0  0  0
M  END
>  <Mol_ID> (301)
3343

>  <Formula> (301)
C24H16F4N6O2

>  <MolWeight> (301)
496.4164528

>  <Cat> (301)
S8452

>  <Name> (301)
BAY-876

>  <Synonyms> (301)
N/A

>  <Target> (301)
GLUT

>  <Form> (301)
free base

>  <CAS> (301)
1799753-84-6

>  <URL> (301)
http://selleckchem.com/products/bay-876.html

$$$$
ARS-853.cdx
csChFnd80/04192410092D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6991    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6891    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.1024    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  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 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
 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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  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
 24 27  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  9  1  0  0  0  0
M  END
>  <Mol_ID> (302)
3351

>  <Formula> (302)
C22H29ClN4O3

>  <MolWeight> (302)
432.94366

>  <Cat> (302)
S8156

>  <Name> (302)
ARS-853 (ARS853)

>  <Synonyms> (302)
N/A

>  <Target> (302)
Apoptosis related,Ras

>  <Form> (302)
free base

>  <CAS> (302)
1629268-00-3

>  <URL> (302)
http://selleckchem.com/products/ars-853.html

$$$$
AD80.cdx
csChFnd80/04192410092D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2045    0.0000 N   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    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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    8.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    9.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   10.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   11.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    9.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    9.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    8.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686    8.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9013   10.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   11.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   10.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   11.8767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9728    6.3836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7748    8.0061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3954    6.7251    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
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  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
 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
 29 30  1  0  0  0  0
 26 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> (303)
3358

>  <Formula> (303)
C22H19F4N7O

>  <MolWeight> (303)
473.4261728

>  <Cat> (303)
S8518

>  <Name> (303)
AD80

>  <Synonyms> (303)
N/A

>  <Target> (303)
c-RET,S6 Kinase,Src

>  <Form> (303)
free base

>  <CAS> (303)
1384071-99-1

>  <URL> (303)
http://selleckchem.com/products/ad80.html

$$$$
3BDO.cdx
csChFnd80/04192410092D

 24 26  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    4.2000    0.0000 N   0  3  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
    0.0000    4.9000    0.0000 O   0  5  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
    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
    7.3411    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.2710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5779    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084    5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1390    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    6.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    5.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 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 12  1  0  0  0  0
 15 17  2  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 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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (304)
3370

>  <Formula> (304)
C18H17NO5

>  <MolWeight> (304)
327.33128

>  <Cat> (304)
S8317

>  <Name> (304)
3BDO

>  <Synonyms> (304)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (304)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (304)
free base

>  <CAS> (304)
890405-51-3

>  <URL> (304)
http://selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/04192410092D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.5661    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    6.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    8.6316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    4.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.6226    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
  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  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  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  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
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (305)
3375

>  <Formula> (305)
C19H17NO5S

>  <MolWeight> (305)
371.40698

>  <Cat> (305)
S8589

>  <Name> (305)
SF2523

>  <Synonyms> (305)
N/A

>  <Target> (305)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (305)
free base

>  <CAS> (305)
1174428-47-7

>  <URL> (305)
http://selleckchem.com/products/sf2523.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/04192410092D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9355    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2347    3.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7388    1.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1082    1.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5408    2.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4326    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    0.7201    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
  9  8  1  6  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 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (306)
3386

>  <Formula> (306)
C22H28O7

>  <MolWeight> (306)
404.45352

>  <Cat> (306)
S8558

>  <Name> (306)
Tofogliflozin(CSG 452)

>  <Synonyms> (306)
N/A

>  <Target> (306)
SGLT

>  <Form> (306)
hydrate

>  <CAS> (306)
1201913-82-7

>  <URL> (306)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
LW 6.cdx
csChFnd80/04192410092D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9683    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    4.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643    2.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4669    2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7648    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648    4.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7644    6.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8641    4.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5649    6.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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
 14 19  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
  7 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  7  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
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (307)
3395

>  <Formula> (307)
C26H29NO5

>  <MolWeight> (307)
435.51216

>  <Cat> (307)
S8441

>  <Name> (307)
LW 6

>  <Synonyms> (307)
CAY10585, AC1-001

>  <Target> (307)
HIF

>  <Form> (307)
free base

>  <CAS> (307)
934593-90-5

>  <URL> (307)
http://selleckchem.com/products/lw-6.html

$$$$
AG-881.cdx
csChFnd80/04192410092D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    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
    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 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
    3.6373    2.1000    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
    2.4249    2.8000    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
    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 N   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  1  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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   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 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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 26  1  0  0  0  0
  9 10  1  1  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
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (308)
3397

>  <Formula> (308)
C14H13ClF6N6

>  <MolWeight> (308)
414.7366392

>  <Cat> (308)
S8611

>  <Name> (308)
Vorasidenib (AG-881)

>  <Synonyms> (308)
N/A

>  <Target> (308)
Dehydrogenase

>  <Form> (308)
free base

>  <CAS> (308)
1644545-52-7

>  <URL> (308)
http://selleckchem.com/products/ag-881.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/04192410092D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.9792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.9792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.7792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    2.4249    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
    9.6197    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0792    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
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 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
 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 23  1  0  0  0  0
 23 19  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 22  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
>  <Mol_ID> (309)
3404

>  <Formula> (309)
C21H21FO5S

>  <MolWeight> (309)
404.4518432

>  <Cat> (309)
S8637

>  <Name> (309)
Ipragliflozin (ASP1941)

>  <Synonyms> (309)
N/A

>  <Target> (309)
SGLT

>  <Form> (309)
free base

>  <CAS> (309)
761423-87-4

>  <URL> (309)
http://selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
3-TYP.cdx
csChFnd80/04192410092D

 11 12  0  0  0  0  0  0  0  0999 V2000
    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
    5.8531    2.3834    0.0000 N   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
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   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
    0.7000    0.0000    0.0000 N   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
  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  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
>  <Mol_ID> (310)
3405

>  <Formula> (310)
C7H6N4

>  <MolWeight> (310)
146.14934

>  <Cat> (310)
S8628

>  <Name> (310)
3-TYP

>  <Synonyms> (310)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (310)
Sirtuin

>  <Form> (310)
free base

>  <CAS> (310)
120241-79-4

>  <URL> (310)
http://selleckchem.com/products/3-typ.html

$$$$
LY3214996.cdx
csChFnd80/04192410092D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.3152    2.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    3.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    3.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    4.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    5.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    3.5265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816    2.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8778    3.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2672    3.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542    4.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1446    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9577    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3655    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0683    3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3674    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9671    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    6.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    7.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    8.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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  9  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
 14 17  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
 16 21  1  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
  8 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  8  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (311)
3410

>  <Formula> (311)
C22H27N7O2S

>  <MolWeight> (311)
453.56048

>  <Cat> (311)
S8534

>  <Name> (311)
Temuterkib (LY3214996)

>  <Synonyms> (311)
N/A

>  <Target> (311)
ERK

>  <Form> (311)
free base

>  <CAS> (311)
1951483-29-6

>  <URL> (311)
http://selleckchem.com/products/ly3214996.html

$$$$
PF-06409577.cdx
csChFnd80/04192410092D

 24 27  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
    0.0000    4.2000    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
    4.8497    0.0000    0.0000 Cl  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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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
 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
 19 20  1  0  0  0  0
 19 21  2  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  7  1  0  0  0  0
M  END
>  <Mol_ID> (312)
3416

>  <Formula> (312)
C19H16ClNO3

>  <MolWeight> (312)
341.78824

>  <Cat> (312)
S8335

>  <Name> (312)
PF-06409577

>  <Synonyms> (312)
N/A

>  <Target> (312)
AMPK

>  <Form> (312)
free base

>  <CAS> (312)
1467057-23-3

>  <URL> (312)
http://selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/04192410092D

 29 32  0  0  0  0  0  0  0  0999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    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
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 O   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
    9.4904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 C   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
   16.7650    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 O   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
    0.0000    3.2710    0.0000 C   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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  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
  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  7  2  0  0  0  0
M  END
>  <Mol_ID> (313)
3417

>  <Formula> (313)
C23H21ClN2O3

>  <MolWeight> (313)
408.87744

>  <Cat> (313)
S8469

>  <Name> (313)
CCG-203971

>  <Synonyms> (313)
N/A

>  <Target> (313)
Rho

>  <Form> (313)
free base

>  <CAS> (313)
1443437-74-8

>  <URL> (313)
http://selleckchem.com/products/ccg-203971.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/04192410092D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  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
  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
  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
M  END
>  <Mol_ID> (314)
3429

>  <Formula> (314)
C12H8ClI

>  <MolWeight> (314)
314.54939

>  <Cat> (314)
S8639

>  <Name> (314)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (314)
N/A

>  <Target> (314)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (314)
chloride

>  <CAS> (314)
4673-26-1

>  <URL> (314)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
COTI-2.cdx
csChFnd80/04192410092D

 26 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 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
    3.6373    2.8000    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
    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
    3.6373    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
    8.4870    4.2000    0.0000 S   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 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
    7.2746    9.1000    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
    6.0622   11.2000    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
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   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
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   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
  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  7  1  0  0  0  0
 10 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 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
M  END
>  <Mol_ID> (315)
3436

>  <Formula> (315)
C19H22N6S

>  <MolWeight> (315)
366.48318

>  <Cat> (315)
S8580

>  <Name> (315)
COTI-2

>  <Synonyms> (315)
N/A

>  <Target> (315)
p53

>  <Form> (315)
free base

>  <CAS> (315)
1039455-84-9

>  <URL> (315)
http://selleckchem.com/products/coti-2.html

$$$$
OSS_128167.cdx
csChFnd80/04192410092D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8531    4.2000    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
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 C   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
    7.0655    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 N   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
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 O   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
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 O   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
   11.9152    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
   14.3401    0.7000    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
   13.1277    2.8000    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    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
  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  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
  4 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 18  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (316)
3451

>  <Formula> (316)
C19H14N2O6

>  <MolWeight> (316)
366.32426

>  <Cat> (316)
S8627

>  <Name> (316)
OSS_128167

>  <Synonyms> (316)
SIRT6-IN-1

>  <Target> (316)
HBV,Sirtuin

>  <Form> (316)
free base

>  <CAS> (316)
887686-02-4

>  <URL> (316)
http://selleckchem.com/products/oss-128167.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/04192410092D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.2206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    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  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
  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
 10 11  1  0  0  0  0
 13 17  1  0  0  0  0
 19 20  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
 22 27  2  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 28  1  0  0  0  0
 25 32  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (317)
3567

>  <Formula> (317)
C21H17ClF4N4O4

>  <MolWeight> (317)
500.8306928

>  <Cat> (317)
S5077

>  <Name> (317)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (317)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (317)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (317)
monohydrate

>  <CAS> (317)
1019206-88-2

>  <URL> (317)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/04192410092D

 17 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
    3.6373    2.8000    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
    3.6373    0.0000    0.0000 S   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 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
    2.4249    0.7000    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
    1.2124    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
    1.2124    0.0000    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
    9.6995    2.1000    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
    0.0000    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  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (318)
3577

>  <Formula> (318)
C14H11NOS

>  <MolWeight> (318)
241.30824

>  <Cat> (318)
S5304

>  <Name> (318)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (318)
2-APT

>  <Target> (318)
NADPH-oxidase

>  <Form> (318)
free base

>  <CAS> (318)
6631-94-3

>  <URL> (318)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
RAF709.cdx
csChFnd80/04192410092D

 39 43  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 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 N   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    7.0000    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 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
    3.6373    2.1000    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
    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 O   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
    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 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    9.1000    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
   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
    9.6995    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
   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
   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 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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
  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
  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  7  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 25  2  0  0  0  0
 25  9  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
 28 29  1  0  0  0  0
 28 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
 34 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
M  END
>  <Mol_ID> (319)
3614

>  <Formula> (319)
C28H29F3N4O4

>  <MolWeight> (319)
542.5494696

>  <Cat> (319)
S8690

>  <Name> (319)
RAF709

>  <Synonyms> (319)
N/A

>  <Target> (319)
Raf

>  <Form> (319)
free base

>  <CAS> (319)
1628838-42-5

>  <URL> (319)
http://selleckchem.com/products/raf709.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/04192410092D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8263    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    6.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    5.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    6.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    6.3391    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  1  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
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (320)
3621

>  <Formula> (320)
C19H23N3O3

>  <MolWeight> (320)
341.40422

>  <Cat> (320)
S5222

>  <Name> (320)
Coluracetam

>  <Synonyms> (320)
MKC-231, BCI-540

>  <Target> (320)
GluR

>  <Form> (320)
free base

>  <CAS> (320)
135463-81-9

>  <URL> (320)
http://selleckchem.com/products/coluracetam.html

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/04192410092D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.8217    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0341    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2101    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  6  1  0  0  0  0
  2  5  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  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (321)
3632

>  <Formula> (321)
C14H14N2O4S

>  <MolWeight> (321)
306.33696

>  <Cat> (321)
S5037

>  <Name> (321)
Phenazine methosulfate

>  <Synonyms> (321)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (321)
Others

>  <Form> (321)
methosulfate

>  <CAS> (321)
299-11-6

>  <URL> (321)
http://selleckchem.com/products/phenazine-methosulfate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04192410092D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  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  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  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  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (322)
3653

>  <Formula> (322)
C10H16N5O8P

>  <MolWeight> (322)
365.236501

>  <Cat> (322)
S5284

>  <Name> (322)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (322)
5'-Adenylic acid, 5'-AMP

>  <Target> (322)
AMPK

>  <Form> (322)
hydrate

>  <CAS> (322)
18422-05-4

>  <URL> (322)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5313 SC66.cdx
csChFnd80/04192410092D

 21 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    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
    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 O   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 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
   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  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
 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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (323)
3674

>  <Formula> (323)
C18H16N2O

>  <MolWeight> (323)
276.33244

>  <Cat> (323)
S5313

>  <Name> (323)
SC66

>  <Synonyms> (323)
N/A

>  <Target> (323)
Akt

>  <Form> (323)
free base

>  <CAS> (323)
871361-88-5

>  <URL> (323)
http://selleckchem.com/products/sc66.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/04192410092D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    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  1  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
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  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
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (324)
3688

>  <Formula> (324)
C23H26ClN

>  <MolWeight> (324)
351.91224

>  <Cat> (324)
S5279

>  <Name> (324)
Fendiline hydrochloride

>  <Synonyms> (324)
N/A

>  <Target> (324)
Calcium Channel,Ras

>  <Form> (324)
hydrochloride

>  <CAS> (324)
13636-18-5

>  <URL> (324)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
PK11007.cdx
csChFnd80/04192410092D

 14 14  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 N   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 N   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
    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 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
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (325)
3737

>  <Formula> (325)
C6H5ClN2O4S

>  <MolWeight> (325)
236.6329

>  <Cat> (325)
S8728

>  <Name> (325)
PK11000

>  <Synonyms> (325)
N/A

>  <Target> (325)
p53

>  <Form> (325)
free base

>  <CAS> (325)
38275-34-2

>  <URL> (325)
https://www.selleckchem.com/products/pk11000.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/04192410092D

 26 29  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  2  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 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  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    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
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   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
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    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  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
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (326)
3739

>  <Formula> (326)
C21H28O2

>  <MolWeight> (326)
312.44582

>  <Cat> (326)
S3792

>  <Name> (326)
Guggulsterone E&Z

>  <Synonyms> (326)
N/A

>  <Target> (326)
FXR

>  <Form> (326)
free base

>  <CAS> (326)
95975-55-6

>  <URL> (326)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/04192410092D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.1486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    6.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    8.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947    8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    3.4356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    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  8  2  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  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 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
 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  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  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
 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> (327)
3752

>  <Formula> (327)
C24H24F3N5O5S3

>  <MolWeight> (327)
615.6680696

>  <Cat> (327)
S5069

>  <Name> (327)
Dabrafenib Mesylate

>  <Synonyms> (327)
GSK2118436 Mesylate

>  <Target> (327)
Raf

>  <Form> (327)
mesylate

>  <CAS> (327)
1195768-06-9

>  <URL> (327)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/04192410092D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    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  1  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    0.0000    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
    6.0622    3.5000    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
  1  5  2  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
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (328)
3754

>  <Formula> (328)
C3H8NO6P

>  <MolWeight> (328)
185.072481

>  <Cat> (328)
S5137

>  <Name> (328)
O-Phospho-L-serine

>  <Synonyms> (328)
Dexfosfoserine

>  <Target> (328)
GluR

>  <Form> (328)
free base

>  <CAS> (328)
407-41-0

>  <URL> (328)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/04192410092D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414    4.1879    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  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
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (329)
3826

>  <Formula> (329)
C20H20O4

>  <MolWeight> (329)
324.3704

>  <Cat> (329)
S5456

>  <Name> (329)
Isobavachalcone

>  <Synonyms> (329)
Corylifolinin

>  <Target> (329)
Bacterial

>  <Form> (329)
free base

>  <CAS> (329)
20784-50-3

>  <URL> (329)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/04192410092D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (330)
3844

>  <Formula> (330)
C22H29FO4

>  <MolWeight> (330)
376.4616632

>  <Cat> (330)
S5486

>  <Name> (330)
Fluorometholone

>  <Synonyms> (330)
Oxylone

>  <Target> (330)
Glucocorticoid Receptor

>  <Form> (330)
free base

>  <CAS> (330)
426-13-1

>  <URL> (330)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/04192410092D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
  4 10  1  6  0  0  0
 22 23  1  0  0  0  0
  1  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  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
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  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  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (331)
3878

>  <Formula> (331)
C24H35ClO9

>  <MolWeight> (331)
502.9823

>  <Cat> (331)
S5566

>  <Name> (331)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (331)
N/A

>  <Target> (331)
SGLT

>  <Form> (331)
monohydrate

>  <CAS> (331)
960404-48-2

>  <URL> (331)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/04192410092D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    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  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  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  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (332)
3913

>  <Formula> (332)
C20H18O6

>  <MolWeight> (332)
354.35332

>  <Cat> (332)
S3934

>  <Name> (332)
Acetyl Resveratrol

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
free base

>  <CAS> (332)
42206-94-0

>  <URL> (332)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/04192410092D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.1213    3.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    4.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2178    4.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1213    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    3.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    5.6231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    2.8319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5181    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6929    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    6.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815    6.0127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2178    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108    4.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9615    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    6.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930    9.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    4.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    2.7866    0.0000 H   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 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 11  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 16 18  1  0  0  0  0
 18 24  1  1  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (333)
3936

>  <Formula> (333)
C22H28F2O5

>  <MolWeight> (333)
410.4515264

>  <Cat> (333)
S5360

>  <Name> (333)
Diflorasone

>  <Synonyms> (333)
N/A

>  <Target> (333)
Immunology & Inflammation related

>  <Form> (333)
free base

>  <CAS> (333)
2557-49-5

>  <URL> (333)
https://www.selleckchem.com/products/diflorasone.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/04192410092D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.2455    2.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009    4.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    4.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3795    2.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8535    1.5365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2702    1.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8704    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    4.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    4.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    0.0069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1012    2.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3138    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5242    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7349    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9474    0.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3708    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    5.3382    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  6  0  0  0
  4  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
  1 12  1  6  0  0  0
  1 13  1  1  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  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
  3 30  1  6  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (334)
3946

>  <Formula> (334)
C22H25ClO7

>  <MolWeight> (334)
436.8827

>  <Cat> (334)
S5413

>  <Name> (334)
Ertugliflozin

>  <Synonyms> (334)
MK-8835, PF-04971729

>  <Target> (334)
SGLT

>  <Form> (334)
free base

>  <CAS> (334)
1210344-57-2

>  <URL> (334)
https://www.selleckchem.com/products/ertugliflozin.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3139    2.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    4.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1057    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6342    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9187    2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    3.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    4.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    7.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    9.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    1.3784    0.0000 H   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 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (335)
3963

>  <Formula> (335)
C23H32O6

>  <MolWeight> (335)
404.49658

>  <Cat> (335)
S5501

>  <Name> (335)
Hydrocortisone acetate

>  <Synonyms> (335)
Cortisol 21-acetate

>  <Target> (335)
Immunology & Inflammation related

>  <Form> (335)
free base

>  <CAS> (335)
50-03-3

>  <URL> (335)
https://www.selleckchem.com/products/hydrocortisone-acetate.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/04192410092D

 11 11  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
    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
    2.4249    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
    1.2124    2.1000    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
    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 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  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (336)
4016

>  <Formula> (336)
C8H8O3

>  <MolWeight> (336)
152.14732

>  <Cat> (336)
S9374

>  <Name> (336)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (336)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (336)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <CAS> (336)
490-78-8

>  <URL> (336)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/04192410092D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    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
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  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 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (337)
4018

>  <Formula> (337)
C15H24N2O2

>  <MolWeight> (337)
264.36326

>  <Cat> (337)
S9384

>  <Name> (337)
Sophocarpine Monohydrate

>  <Target> (337)
Immunology & Inflammation related

>  <Form> (337)
free base

>  <CAS> (337)
145572-44-7

>  <URL> (337)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$

csChFnd80/04192410092D

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.4165   10.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    9.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    8.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    9.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.7868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   11.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   13.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   13.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698   10.9150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066   11.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066   13.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372   12.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941   11.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0636   10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559   10.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788   11.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094   12.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170   12.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663   11.3710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7810    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9935    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2059    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2059    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9935    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2555    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5344    3.6233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8587    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4281    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8205    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6434    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0739    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6816    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0309    4.0793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0028    7.4191    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
  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
 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  1  0  0  0
 34 39  1  1  0  0  0
 36 40  1  1  0  0  0
 33 41  1  6  0  0  0
 35 42  1  6  0  0  0
 38 43  1  0  0  0  0
 40 44  2  0  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 40  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  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  2  0  0  0  0
 54 55  1  0  0  0  0
 55 51  2  0  0  0  0
 53 56  1  0  0  0  0
 56 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 56  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Mol_ID> (338)
4100

>  <Formula> (338)
C48H52F2O11S2

>  <MolWeight> (338)
907.0466864

>  <Cat> (338)
S5901

>  <Name> (338)
Canagliflozin hemihydrate

>  <Synonyms> (338)
N/A

>  <Target> (338)
SGLT

>  <Form> (338)
hemihydrate

>  <CAS> (338)
928672-86-0

>  <URL> (338)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/04192410092D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301    5.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    4.8771    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
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  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 26  1  0  0  0  0
 20 26  1  0  0  0  0
 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (339)
4111

>  <Formula> (339)
C19H21BrN2O3S

>  <MolWeight> (339)
437.35064

>  <Cat> (339)
S5914

>  <Name> (339)
AK 7

>  <Synonyms> (339)
N/A

>  <Target> (339)
Sirtuin

>  <Form> (339)
Free Base

>  <CAS> (339)
420831-40-9

>  <URL> (339)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/04192410092D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    5.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    7.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    7.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    6.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    7.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744    6.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    9.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654   10.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    9.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   12.8565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    3.9968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    4.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    2.3406    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  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
  9 13  1  0  0  0  0
 12 14  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
 15 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
 22 24  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
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (340)
4115

>  <Formula> (340)
C22H15FN4O2S

>  <MolWeight> (340)
418.4435032

>  <Cat> (340)
S5918

>  <Name> (340)
CAY10602

>  <Synonyms> (340)
N/A

>  <Target> (340)
Sirtuin

>  <Form> (340)
Free Base

>  <CAS> (340)
374922-43-7

>  <URL> (340)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/04192410092D

 26 28  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
    6.0622    4.2000    0.0000 O   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
    3.6373    0.0000    0.0000 F   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
   10.7399    4.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1705    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 S   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
   10.2119    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    6.1484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    7.0852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093    4.1457    0.0000 O   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3 10  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  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
 18 15  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  1  0  0  0
  7 26  3  0  0  0  0
M  END
>  <Mol_ID> (341)
4135

>  <Formula> (341)
C17H12F3NO4S

>  <MolWeight> (341)
383.3416896

>  <Cat> (341)
S8352

>  <Name> (341)
PT2385

>  <Synonyms> (341)
N/A

>  <Target> (341)
HIF

>  <Form> (341)
Free Base

>  <CAS> (341)
1672665-49-4

>  <URL> (341)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/04192410092D

 31 35  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
    4.5792    2.8000    0.0000 C   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
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    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
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    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
    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
    9.5480    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    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
  8  9  2  0  0  0  0
  9  2  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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  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
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (342)
4143

>  <Formula> (342)
C24H18ClN3O3

>  <MolWeight> (342)
431.87102

>  <Cat> (342)
S8654

>  <Name> (342)
ex229 (compound 991)

>  <Synonyms> (342)
N/A

>  <Target> (342)
AMPK

>  <Form> (342)
Free Base

>  <CAS> (342)
1219739-36-2

>  <URL> (342)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/04192410092D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    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
    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
    2.4249    2.1000    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 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    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    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
    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 F   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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  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  7  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
 14 25  1  0  0  0  0
 12 29  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> (343)
4152

>  <Formula> (343)
C17H20F3N7O2

>  <MolWeight> (343)
411.3816096

>  <Cat> (343)
S8738

>  <Name> (343)
Bimiralisib (PQR309)

>  <Synonyms> (343)
N/A

>  <Target> (343)
mTOR,PI3K

>  <Form> (343)
Free Base

>  <CAS> (343)
1225037-39-7

>  <URL> (343)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/04192410092D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.4870   14.0000    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
    9.6995   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
   10.9119   14.0000    0.0000 N   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
    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 O   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
    6.0622    9.8000    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    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
    4.8497    7.7000    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
    2.4249    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
    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
    4.8497    3.5000    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    5.6000    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
    7.2746    3.5000    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
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    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 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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   16.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   16.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   17.5000    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
  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
 13 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 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
 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
 23 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 23  1  0  0  0  0
  6 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
M  END
>  <Mol_ID> (344)
4155

>  <Formula> (344)
C25H25F3N4O4

>  <MolWeight> (344)
502.4856096

>  <Cat> (344)
S8745

>  <Name> (344)
Naporafenib (LXH254)

>  <Synonyms> (344)
N/A

>  <Target> (344)
Raf

>  <Form> (344)
Free Base

>  <CAS> (344)
1800398-38-2

>  <URL> (344)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/04192410092D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.6273    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    2.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597    6.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    6.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8781    7.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    8.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    7.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    5.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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  8  1  0  0  0  0
  9 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
 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
 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
M  END
>  <Mol_ID> (345)
4156

>  <Formula> (345)
C22H18N4

>  <MolWeight> (345)
338.40512

>  <Cat> (345)
S8749

>  <Name> (345)
MBQ-167

>  <Synonyms> (345)
N/A

>  <Target> (345)
Rho

>  <Form> (345)
Free Base

>  <CAS> (345)
2097938-73-1

>  <URL> (345)
http://www.selleckchem.com/products/mbq-167.html

$$$$

csChFnd80/04192410092D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.3587    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8457    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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 11  1  0  0  0  0
 15 18  1  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  8  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  8  1  0  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (346)
4167

>  <Formula> (346)
C23H32N2O2

>  <MolWeight> (346)
368.51238

>  <Cat> (346)
S8771

>  <Name> (346)
IDF-11774

>  <Synonyms> (346)
N/A

>  <Target> (346)
HIF

>  <Form> (346)
Free Base

>  <CAS> (346)
1429054-28-3

>  <URL> (346)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/04192410092D

 10  9  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
    3.6373    0.0000    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
    2.4249    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  3  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
    2.4249    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    1.4000    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
  3  2  1  1  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
  4  7  1  6  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (347)
4199

>  <Formula> (347)
C6H13NO3

>  <MolWeight> (347)
147.17232

>  <Cat> (347)
S9062

>  <Name> (347)
4-Hydroxyisoleucine

>  <Synonyms> (347)
(2S, 3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

>  <Target> (347)
Others

>  <Form> (347)
free base

>  <CAS> (347)
781658-23-9

>  <URL> (347)
https://www.selleckchem.com/products/4-hydroxyisoleucine.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/04192410092D

 41 45  0  0  0  0  0  0  0  0999 V2000
   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
   12.1244    5.6000    0.0000 O   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
   12.1244    8.4000    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
   13.3368    6.3000    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
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   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
    9.6995    9.8000    0.0000 O   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
    7.2746    5.6000    0.0000 O   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  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
   16.9741    4.2000    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
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  0  0  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    7.7000    0.0000 C   0  0  1  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
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  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    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  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    4.2000    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
  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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  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 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (348)
4220

>  <Formula> (348)
C27H30O14

>  <MolWeight> (348)
578.5187

>  <Cat> (348)
S9084

>  <Name> (348)
Rhoifolin

>  <Synonyms> (348)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (348)
Anti-infection,Immunology & Inflammation related

>  <Form> (348)
free base

>  <CAS> (348)
17306-46-6

>  <URL> (348)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/04192410092D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4309    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621    3.9416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4309    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    4.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    5.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    0.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    6.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    7.4763    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
  1  5  1  6  0  0  0
  2  6  1  6  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (349)
4235

>  <Formula> (349)
C14H16O3

>  <MolWeight> (349)
232.27504

>  <Cat> (349)
S9100

>  <Name> (349)
Fraxinellone

>  <Target> (349)
Immunology & Inflammation related

>  <Form> (349)
free base

>  <CAS> (349)
28808-62-0

>  <URL> (349)
https://www.selleckchem.com/products/fraxinellone.html

$$$$
S9102 Magnolin.cdx
csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4497    4.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1257    4.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2801    5.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6801    5.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711    5.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257    6.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788    6.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8801    5.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4803    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5754    6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7851    9.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8702    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    3.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    5.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  1 31  1  6  0  0  0
  4  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  4  9  1  6  0  0  0
  4  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 21  8  1  0  0  0  0
 12  8  2  0  0  0  0
 16  9  2  0  0  0  0
 19  9  1  0  0  0  0
 12 14  1  0  0  0  0
 23 12  1  0  0  0  0
 13 15  2  0  0  0  0
 22 13  1  0  0  0  0
 17 16  1  0  0  0  0
 24 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 25 18  1  0  0  0  0
 20 19  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (350)
4237

>  <Formula> (350)
C23H28O7

>  <MolWeight> (350)
416.46422

>  <Cat> (350)
S9102

>  <Name> (350)
Magnolin

>  <Target> (350)
ERK

>  <CAS> (350)
31008-18-1

>  <URL> (350)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/04192410092D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8366   13.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8366   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5648   12.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   14.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    8.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797    7.6963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9797    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1905    5.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4014    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    7.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1905    8.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    4.1961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6192    1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8300    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8300    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    4.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2776    5.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0341    3.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4049    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3381    1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    4.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   15.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6189   14.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1889   14.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1789   15.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8165   16.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4642   17.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4743   16.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   17.7712    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
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
  5 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 23  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 23  1  1  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 25 33  1  6  0  0  0
 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 15 18  1  0  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
  9 38  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
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 32  1  1  0  0  0
 42 45  1  1  0  0  0
 44 46  1  6  0  0  0
 43 47  1  6  0  0  0
 41 48  1  6  0  0  0
 49 50  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 49  1  0  0  0  0
 56 57  1  0  0  0  0
 49 33  1  1  0  0  0
 52 54  1  1  0  0  0
 53 55  1  6  0  0  0
 51 56  1  6  0  0  0
 18 58  1  6  0  0  0
 16 59  1  6  0  0  0
 16 19  1  0  0  0  0
 20 60  1  6  0  0  0
 60 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
 20 64  1  1  0  0  0
 62 65  1  1  0  0  0
M  END
>  <Mol_ID> (351)
4247

>  <Formula> (351)
C44H70O16

>  <MolWeight> (351)
855.017

>  <Cat> (351)
S9114

>  <Name> (351)
Polyphyllin I

>  <Target> (351)
JNK

>  <Form> (351)
free base

>  <CAS> (351)
50773-41-6

>  <URL> (351)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9127 Carnosol.cdx
csChFnd80/04192410092D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    2.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9611    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    6.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    5.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    8.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075    6.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    8.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.8188    0.0000 H   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
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 13 10  1  1  0  0  0
 12 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (352)
4257

>  <Formula> (352)
C20H26O4

>  <MolWeight> (352)
330.41804

>  <Cat> (352)
S9127

>  <Name> (352)
Carnosol

>  <Target> (352)
Immunology & Inflammation related

>  <Form> (352)
free base

>  <CAS> (352)
5957-80-2

>  <URL> (352)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/04192410092D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  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
    4.8497    2.8000    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    1.4000    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
    6.0622    0.7000    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    5.6000    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
   10.9119    3.5000    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 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
    2.4249    1.4000    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    1.4000    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    7.0000    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
    1.2124    0.7000    0.0000 O   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
    0.0000    1.4000    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
    7.2746    4.2000    0.0000 H   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
 17  1  1  0  0  0  0
 19  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  2 26  1  6  0  0  0
  9  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  6  2  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
 13  6  1  0  0  0  0
  7 18  1  0  0  0  0
 12  7  2  0  0  0  0
 10  9  1  0  0  0  0
 20 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 14 16  1  0  0  0  0
 21 14  1  0  0  0  0
 23 15  1  0  0  0  0
 22 16  1  0  0  0  0
 18 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (353)
4291

>  <Formula> (353)
C20H24NO4+

>  <MolWeight> (353)
342.40886

>  <Cat> (353)
S9172

>  <Name> (353)
Phellodendrine

>  <Target> (353)
Immunology & Inflammation related

>  <Form> (353)
free base

>  <CAS> (353)
6873-13-8

>  <URL> (353)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/04192410092D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    5.5898    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  2  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 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
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (354)
4312

>  <Formula> (354)
C16H12O5

>  <MolWeight> (354)
284.26348

>  <Cat> (354)
S9204

>  <Name> (354)
Oroxylin A

>  <Synonyms> (354)
6-Methoxybaicalein

>  <Target> (354)
Immunology & Inflammation related

>  <Form> (354)
free base

>  <CAS> (354)
480-11-5

>  <URL> (354)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/04192410092D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8218    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9566    7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    6.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    2.8004    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
  3  5  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  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (355)
4391

>  <Formula> (355)
C17H26O11

>  <MolWeight> (355)
406.38174

>  <Cat> (355)
S9307

>  <Name> (355)
Shanzhiside methyl ester

>  <Target> (355)
Glucagon Receptor

>  <Form> (355)
free base

>  <CAS> (355)
64421-28-9

>  <URL> (355)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9024 AKBA.cdx
csChFnd80/04192410092D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2032    5.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4151    4.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9859    4.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2032    6.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    5.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4151    2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    2.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7740    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    7.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    7.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    6.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164    3.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5568    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494    7.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0613    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    2.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4261    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    6.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8494    8.5943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3869    2.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785    7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    9.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6797    9.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    3.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8653    6.0280    0.0000 H   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 38  1  6  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
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  6  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  1  0  0  0
 20 24  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  0  0  0  0
 25 32  1  1  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  6  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (356)
4491

>  <Formula> (356)
C32H48O5

>  <MolWeight> (356)
512.72052

>  <Cat> (356)
S9024

>  <Name> (356)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (356)
FA42758

>  <Target> (356)
Lipoxygenase

>  <CAS> (356)
67416-61-9

>  <URL> (356)
https://www.selleckchem.com/products/akba.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/04192410092D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    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    5.6000    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    2.8000    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    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
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 P   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
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    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
  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (357)
4537

>  <Formula> (357)
C7H7O6P

>  <MolWeight> (357)
218.100641

>  <Cat> (357)
S5729

>  <Name> (357)
Fosfosal

>  <Synonyms> (357)
2-phosphonoxy benzoic acid

>  <Target> (357)
Immunology & Inflammation related

>  <Form> (357)
free base

>  <CAS> (357)
6064-83-1

>  <URL> (357)
https://www.selleckchem.com/products/fosfosal.html

$$$$

csChFnd80/04192410092D

  6  5  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    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
    3.6373    2.1000    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
  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> (358)
4620

>  <Formula> (358)
C3H7NO2

>  <MolWeight> (358)
89.09318

>  <Cat> (358)
S5526

>  <Name> (358)
¦Â-Alanine

>  <Synonyms> (358)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <CAS> (358)
107-95-9

>  <URL> (358)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/04192410092D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8871    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8649    1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    4.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3017    5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    3.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4591    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695    5.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374    3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253    6.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.0268    0.0000 O   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
   10.8861    7.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    3.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.4305    0.0000 H   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 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  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
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (359)
4639

>  <Formula> (359)
C22H29FO4

>  <MolWeight> (359)
376.4616632

>  <Cat> (359)
S5685

>  <Name> (359)
Desoximetasone

>  <Synonyms> (359)
Desoxymethasone, Desoximetasonum

>  <Target> (359)
Glucocorticoid Receptor

>  <Form> (359)
Free Base

>  <CAS> (359)
382-67-2

>  <URL> (359)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/04192410092D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0499    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8448    2.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6397    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4748    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4797    2.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6446    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    5.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.1281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9143    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4894    5.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1194    3.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    3.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
 24 26  1  6  0  0  0
 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (360)
4649

>  <Formula> (360)
C23H36O7

>  <MolWeight> (360)
424.52774

>  <Cat> (360)
S5713

>  <Name> (360)
Pravastatin

>  <Synonyms> (360)
CS-514

>  <Target> (360)
HMG-CoA Reductase

>  <Form> (360)
Free Base

>  <CAS> (360)
81093-37-0

>  <URL> (360)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/04192410092D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    8.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    9.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    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  2  0  0  0  0
  3  8  1  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  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (361)
4650

>  <Formula> (361)
C33H35FN2O5

>  <MolWeight> (361)
558.6398032

>  <Cat> (361)
S5715

>  <Name> (361)
Atorvastatin

>  <Synonyms> (361)
N/A

>  <Target> (361)
Autophagy,HMG-CoA Reductase

>  <Form> (361)
Free Base

>  <CAS> (361)
134523-00-5

>  <URL> (361)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/04192410092D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 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
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  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
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (362)
4665

>  <Formula> (362)
C26H52N6O11S

>  <MolWeight> (362)
656.78968

>  <Cat> (362)
S5742

>  <Name> (362)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (362)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (362)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (362)
mesylate

>  <CAS> (362)
138-14-7

>  <URL> (362)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/04192410092D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2522    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    8.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    3.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8326    7.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067    5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    2.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1246    6.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    3.4648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6404    1.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0471    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    7.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2920    5.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2107    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3086    8.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6944    8.2813    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  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
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (363)
4670

>  <Formula> (363)
C21H24O9

>  <MolWeight> (363)
420.40986

>  <Cat> (363)
S5748

>  <Name> (363)
4¡ä-Deoxyphlorizin

>  <Synonyms> (363)
N/A

>  <Target> (363)
GLUT

>  <Form> (363)
Free Base

>  <CAS> (363)
4319-68-0

>  <URL> (363)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/04192410092D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    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
  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
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 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
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (364)
4704

>  <Formula> (364)
C16H17BrN2S

>  <MolWeight> (364)
349.28858

>  <Cat> (364)
S5791

>  <Name> (364)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (364)
N/A

>  <Target> (364)
p53

>  <Form> (364)
hydrobromide

>  <CAS> (364)
511296-88-1

>  <URL> (364)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/04192410092D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    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
    1.2125    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
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    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
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  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
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    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
    8.4869    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
  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
  7 10  1  0  0  0  0
  3 11  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
 13 17  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
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (365)
4709

>  <Formula> (365)
C15H11Cl2NO3

>  <MolWeight> (365)
324.15874

>  <Cat> (365)
S5800

>  <Name> (365)
Alda 1

>  <Synonyms> (365)
N/A

>  <Target> (365)
Dehydrogenase

>  <Form> (365)
Free Base

>  <CAS> (365)
349438-38-6

>  <URL> (365)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/04192410092D

 15 14  0  0  0  0  0  0  0  0999 V2000
    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 C   0  0  2  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 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
    7.2746    4.2000    0.0000 O   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    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  1  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    0.0000    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
    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (366)
4710

>  <Formula> (366)
C8H15N3O4

>  <MolWeight> (366)
217.2224

>  <Cat> (366)
S5801

>  <Name> (366)
Ala-Gln

>  <Synonyms> (366)
l-alanyl-l-glutamine

>  <Target> (366)
Others

>  <Form> (366)
Free Base

>  <CAS> (366)
39537-23-0

>  <URL> (366)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/04192410092D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (367)
4713

>  <Formula> (367)
C5H10N2O2S

>  <MolWeight> (367)
162.2101

>  <Cat> (367)
S5804

>  <Name> (367)
N-Acetylcysteine amide

>  <Synonyms> (367)
N/A

>  <Target> (367)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (367)
Free Base

>  <CAS> (367)
38520-57-9

>  <URL> (367)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/04192410092D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    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  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
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (368)
4719

>  <Formula> (368)
C5H10ClN3S

>  <MolWeight> (368)
179.671

>  <Cat> (368)
S5811

>  <Name> (368)
Kevetrin hydrochloride

>  <Synonyms> (368)
Thioureidobutyronitrile HCl

>  <Target> (368)
p53

>  <Form> (368)
hydrochloride

>  <CAS> (368)
66592-89-0

>  <URL> (368)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/04192410092D

 33 35  0  0  0  0  0  0  0  0999 V2000
    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
    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 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
    3.6373    8.4000    0.0000 N   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    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
    2.4249    6.3000    0.0000 O   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
    3.6373    4.2000    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
    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 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
    0.5124    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4124    0.0000 F   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
    8.4870    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 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
    7.2746    3.5000    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
    9.6995    6.3000    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 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
 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  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
M  END
>  <Mol_ID> (369)
4746

>  <Formula> (369)
C22H21F3N6O2

>  <MolWeight> (369)
458.4363496

>  <Cat> (369)
S8801

>  <Name> (369)
CC-90003

>  <Synonyms> (369)
N/A

>  <Target> (369)
ERK

>  <Form> (369)
Free Base

>  <CAS> (369)
1621999-82-3

>  <URL> (369)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/04192410092D

 33 37  0  0  0  0  0  0  0  0999 V2000
   17.4509    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0509    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9542    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3476    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1476    4.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0575    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    5.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    4.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    6.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738    7.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    7.0131    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
  3 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
 12 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
 15 20  2  0  0  0  0
 14 17  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 26  1  0  0  0  0
 21 26  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 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (370)
4747

>  <Formula> (370)
C27H19ClN2O3

>  <MolWeight> (370)
454.90436

>  <Cat> (370)
S8803

>  <Name> (370)
MK-3903

>  <Synonyms> (370)
N/A

>  <Target> (370)
AMPK

>  <Form> (370)
Free Base

>  <CAS> (370)
1219737-12-8

>  <URL> (370)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/04192410092D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3952    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9460    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5957    6.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6974    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    5.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    7.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5957    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.3550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    8.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0448    7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3952    8.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    9.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    4.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    2.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (371)
4795

>  <Formula> (371)
C30H48O5

>  <MolWeight> (371)
488.69912

>  <Cat> (371)
S9514

>  <Name> (371)
Rotundic acid

>  <Synonyms> (371)
Rutundic acid

>  <Target> (371)
Akt,mTOR,p38 MAPK

>  <Form> (371)
Free Base

>  <CAS> (371)
20137-37-5

>  <URL> (371)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/04192410092D

 12 12  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
    3.6373    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
    1.2124    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
    1.2124    0.0000    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
    6.0622    2.8000    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
    7.2746    2.1000    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
    8.4870    2.8000    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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (372)
4850

>  <Formula> (372)
C10H10O2

>  <MolWeight> (372)
162.1852

>  <Cat> (372)
S6221

>  <Name> (372)
Methyl cinnamate

>  <Synonyms> (372)
N/A

>  <Target> (372)
AMPK,CaMK,Tyrosinase

>  <Form> (372)
free base

>  <CAS> (372)
103-26-4

>  <URL> (372)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/04192410092D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   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
    6.0622    2.1000    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
    0.0000    1.4000    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (373)
4883

>  <Formula> (373)
C6H12O3

>  <MolWeight> (373)
132.15768

>  <Cat> (373)
S6046

>  <Name> (373)
(S)-Leucic acid

>  <Synonyms> (373)
(S)-¦Á-hydroxyisocaproic acid

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <CAS> (373)
13748-90-8

>  <URL> (373)
http://www.selleck.cn/products/s-leucic-acid.html

$$$$

csChFnd80/04192410092D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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> (374)
4905

>  <Formula> (374)
C13H16N2O4

>  <MolWeight> (374)
264.27714

>  <Cat> (374)
S6076

>  <Name> (374)
Phenylacetylglutamine

>  <Synonyms> (374)
N/A

>  <Target> (374)
Others

>  <Form> (374)
free base

>  <CAS> (374)
28047-15-6

>  <URL> (374)
http://www.selleck.cn/products/phenylacetylglutamine.html

$$$$

csChFnd80/04192410092D

 34 37  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    6.3000    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
    3.6373    0.7000    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    2.8000    0.0000 N   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
    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 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
    8.4870    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 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
   14.5492    7.0000    0.0000 O   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
    0.0000    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    7.7000    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  8 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 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  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 19  2  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 21  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (375)
5039

>  <Formula> (375)
C27H25N5O2

>  <MolWeight> (375)
451.5197

>  <Cat> (375)
S8755

>  <Name> (375)
AZ304

>  <Synonyms> (375)
N/A

>  <Target> (375)
Raf

>  <Form> (375)
free base

>  <CAS> (375)
942507-42-8

>  <URL> (375)
http://www.selleck.cn/products/az304.html

$$$$

csChFnd80/04192410092D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    6.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    7.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   10.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   10.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   10.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    9.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   11.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   10.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4034    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4088    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8847   11.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5134   11.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5910   12.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8188   10.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5847   13.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.9992   13.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   14.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0167   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6074   15.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8994   14.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991   11.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7167   16.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4219   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6343    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8468   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  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  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  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
  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 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
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 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 31  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  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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 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 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
 31 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 32  1  0  0  0  0
M  END
>  <Mol_ID> (376)
5041

>  <Formula> (376)
C42H45ClN8O7S

>  <MolWeight> (376)
841.3741

>  <Cat> (376)
S8762

>  <Name> (376)
dBET6

>  <Synonyms> (376)
N/A

>  <Target> (376)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (376)
free base

>  <CAS> (376)
1950634-92-0

>  <URL> (376)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/04192410092D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    2.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8149    2.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9026    1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2719    1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4126    3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1390    3.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6210    3.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4576    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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
 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  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 23  1  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
 29 31  2  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 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (377)
5043

>  <Formula> (377)
C25H26N8O2S2

>  <MolWeight> (377)
534.65634

>  <Cat> (377)
S8778

>  <Name> (377)
UPGL00004

>  <Synonyms> (377)
N/A

>  <Target> (377)
Glutaminase

>  <Form> (377)
free base

>  <CAS> (377)
1890169-95-5

>  <URL> (377)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/04192410092D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  1  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    2.1000    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
    4.8497    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
    1.2124    5.6000    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
    4.8497    2.1000    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 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
  1  2  1  1  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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (378)
5053

>  <Formula> (378)
C8H16N2O3

>  <MolWeight> (378)
188.22424

>  <Cat> (378)
S6054

>  <Name> (378)
Glycyl-L-leucine

>  <Synonyms> (378)
N/A

>  <Target> (378)
Others

>  <Form> (378)
free base

>  <CAS> (378)
869-19-2

>  <URL> (378)
http://www.selleck.cn/products/glycyl-l-leucine.html

$$$$

csChFnd80/04192410092D

 14 13  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
    3.6373    1.4000    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
    4.8497    3.5000    0.0000 O   0  0  0  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
    7.2746    2.1000    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
    1.2124    1.4000    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
    8.4870    1.4000    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
    1.2124    0.0000    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
    8.4870    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
  1  4  2  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (379)
5072

>  <Formula> (379)
C9H18N2O3

>  <MolWeight> (379)
202.25082

>  <Cat> (379)
S6153

>  <Name> (379)
L-Leucyl-L-alanine Hydrate

>  <Synonyms> (379)
H-Leu-Ala-OH

>  <Target> (379)
Others

>  <Form> (379)
Hydrate

>  <CAS> (379)
7298-84-2

>  <URL> (379)
http://www.selleck.cn/products/l-leucyl-l-alanine-hydrate.html

$$$$

csChFnd80/04192410092D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  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
M  END
>  <Mol_ID> (380)
5079

>  <Formula> (380)
C5H9NO4

>  <MolWeight> (380)
147.12926

>  <Cat> (380)
S6266

>  <Name> (380)
(S)-Glutamic acid

>  <Synonyms> (380)
L-Glutamic acid

>  <Target> (380)
GluR

>  <Form> (380)
free base

>  <CAS> (380)
56-86-0

>  <URL> (380)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/04192410092D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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  1  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    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  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
    1.2124    1.4000    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
    7.2746    2.1000    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
    1.2124    0.0000    0.0000 O   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
    0.0000    2.1000    0.0000 H   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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (381)
5146

>  <Formula> (381)
C6H13NO5

>  <MolWeight> (381)
179.17112

>  <Cat> (381)
S6400

>  <Name> (381)
Glucosamine

>  <Synonyms> (381)
2-amino-2-deoxy-D-glucose

>  <Target> (381)
HIF

>  <Form> (381)
Free Base

>  <CAS> (381)
3416-24-8

>  <URL> (381)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/04192410092D

 26 29  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 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    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    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
    2.4249    9.1000    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   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    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
    1.2124    9.8000    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
    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
    8.4870    4.2000    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 11  1  0  0  0  0
 11 12  3  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
  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 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (382)
5160

>  <Formula> (382)
C21H20N4O

>  <MolWeight> (382)
344.4097

>  <Cat> (382)
S6417

>  <Name> (382)
GK921

>  <Synonyms> (382)
N/A

>  <Target> (382)
Glutaminase

>  <Form> (382)
Free Base

>  <CAS> (382)
1025015-40-0

>  <URL> (382)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/04192410092D

 50 52  0  0  0  0  0  0  0  0999 V2000
    6.0084    4.4790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6962    4.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    5.3386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4970    3.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    6.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    4.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0580    6.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    3.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4159    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    6.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915    5.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251    7.5284    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.7591    2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    8.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    6.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    8.8224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1344    2.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    2.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211    1.3120    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.2970    1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7088    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812    0.5159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4101    1.0588    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.4958    1.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3781    0.0543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8080    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8938    2.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8121    3.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2509    1.9728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1153    4.2438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9930    3.1489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7486    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4771    5.6011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.3864    3.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8346    5.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4730    6.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1782    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8436    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1919    8.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5355    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5218    6.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8795    9.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    0.4840    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.6371    0.0698    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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  6  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  1  6  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 22  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
 24 27  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
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  1  0  0  0
 36 37  1  0  0  0  0
 37 40  1  6  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (383)
5212

>  <Formula> (383)
C21H26N7Na2O17P3

>  <MolWeight> (383)
787.368663

>  <Cat> (383)
S6480

>  <Name> (383)
Triphosphopyridine nucleotide disodium salt

>  <Synonyms> (383)
NADP disodium salt

>  <Target> (383)
Others

>  <Form> (383)
disodium salt

>  <CAS> (383)
24292-60-2

>  <URL> (383)
http://www.selleck.cn/products/triphosphopyridine-nucleotide-disodium-salt.html

$$$$

csChFnd80/04192410092D

 50 56  0  0  0  0  0  0  0  0999 V2000
   16.9606    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   10.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   12.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   11.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396   12.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   13.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   11.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4070   10.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   11.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   12.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   10.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   10.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   11.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    9.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    4.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   12.8173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8426   14.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7442    5.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1136    4.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8136    5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8769    7.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6831    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  7  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  7  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 17  1  0  0  0  0
 20 22  1  6  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
 28 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
 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
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  1  0  0  0
 44 45  1  0  0  0  0
  8 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49  8  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (384)
5222

>  <Formula> (384)
C37H41N9O3S

>  <MolWeight> (384)
691.84494

>  <Cat> (384)
S8701

>  <Name> (384)
MK-8353 (SCH900353)

>  <Synonyms> (384)
N/A

>  <Target> (384)
ERK

>  <Form> (384)
Free Base

>  <CAS> (384)
1184173-73-6

>  <URL> (384)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/04192410092D

 14 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
    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 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
    1.2124    2.1000    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
    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
    0.0000    2.8000    0.0000 Cl  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
    7.2746    4.2000    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
    7.2746    5.6000    0.0000 N   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
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (385)
6478

>  <Formula> (385)
C9H5ClN4

>  <MolWeight> (385)
204.6158

>  <Cat> (385)
S6494

>  <Name> (385)
CCCP

>  <Synonyms> (385)
Carbonyl cyanide m-chlorophenyl hydrazone, Carbonyl cyanide 3-chlorophenylhydrazone

>  <Target> (385)
IFN,STING

>  <Form> (385)
free base

>  <CAS> (385)
555-60-2

>  <URL> (385)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/04192410092D

 21 24  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    2.1000    0.0000 N   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
    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 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
    7.2746    2.1000    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
    1.2124    2.8000    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
    9.6995    0.7000    0.0000 O   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    0.7000    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
    8.4870    0.0000    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
    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (386)
6488

>  <Formula> (386)
C16H15N3O2

>  <MolWeight> (386)
281.3092

>  <Cat> (386)
S6506

>  <Name> (386)
Compound 401

>  <Synonyms> (386)
N/A

>  <Target> (386)
DNA-PK,mTOR

>  <Form> (386)
free base

>  <CAS> (386)
168425-64-7

>  <URL> (386)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/04192410092D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    7.1948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    3.5981    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
  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  2  0  0  0  0
 15 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  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
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 24  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  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
 28 33  1  0  0  0  0
 12 30  1  0  0  0  0
 14 34  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (387)
6496

>  <Formula> (387)
C21H28N8O3S2

>  <MolWeight> (387)
504.62882

>  <Cat> (387)
S6516

>  <Name> (387)
GNE-477

>  <Synonyms> (387)
N/A

>  <Target> (387)
mTOR,PI3K

>  <Form> (387)
free base

>  <CAS> (387)
1032754-81-6

>  <URL> (387)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/04192410092D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2123    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8092    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
    4.8576    2.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    0.7069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    2.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    2.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    0.7046    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7110    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    0.0048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3520    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521    6.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5643    5.6112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0518    3.6991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.9812    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0744    6.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    4.2814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0
 19 21  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
 26 27  2  0  0  0  0
 26 28  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
  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
  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  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 13  2  0  0  0  0
 14 19  1  0  0  0  0
 16 22  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (388)
6505

>  <Formula> (388)
C14H9F4N5O4S

>  <MolWeight> (388)
419.3109728

>  <Cat> (388)
S6527

>  <Name> (388)
Kobe2602

>  <Synonyms> (388)
N/A

>  <Target> (388)
Ras

>  <Form> (388)
free base

>  <CAS> (388)
454453-49-7

>  <URL> (388)
http://www.selleck.cn/products/kobe2602.html

$$$$

csChFnd80/04192410092D

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.8249   10.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    9.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   12.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    9.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.4524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   10.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    9.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   10.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   12.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   12.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   12.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    8.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    9.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995   10.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    9.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    8.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466    7.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4161    6.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8084    6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7452    5.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3126    4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0514    4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1146    5.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5555    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1129    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
  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 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
 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  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
 20 28  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 34  1  0  0  0  0
 29 34  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 36  1  0  0  0  0
 32 35  1  0  0  0  0
 28 29  1  0  0  0  0
 16 24  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (389)
6511

>  <Formula> (389)
C29H24F3N5O

>  <MolWeight> (389)
515.5289696

>  <Cat> (389)
S6538

>  <Name> (389)
B-Raf IN 1

>  <Synonyms> (389)
N/A

>  <Target> (389)
Raf

>  <Form> (389)
free base

>  <CAS> (389)
950736-05-7

>  <URL> (389)
http://www.selleck.cn/products/b-rafin-1.html

$$$$

csChFnd80/04192410092D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.3132    0.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    4.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4416    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7726    1.5897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.0063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833    3.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    3.4779    0.0000 C   0  0  0  0  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  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
  8 10  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  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (390)
6532

>  <Formula> (390)
C16H16F3N5

>  <MolWeight> (390)
335.3269496

>  <Cat> (390)
S6578

>  <Name> (390)
Longdaysin

>  <Synonyms> (390)
N/A

>  <Target> (390)
Casein Kinase

>  <Form> (390)
free base

>  <CAS> (390)
1353867-91-0

>  <URL> (390)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/04192410092D

 29 31  0  0  0  0  0  0  0  0999 V2000
   10.9145    8.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    7.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    6.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    8.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    9.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1256    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    7.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    8.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    7.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    8.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    1.4103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1035    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4827    4.2134    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  1  0  0  0  0
  1  9  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
 17 19  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  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  2  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (391)
6540

>  <Formula> (391)
C23H24ClN3O2

>  <MolWeight> (391)
409.90856

>  <Cat> (391)
S6608

>  <Name> (391)
AL082D06

>  <Synonyms> (391)
N/A

>  <Target> (391)
Glucocorticoid Receptor

>  <Form> (391)
free base

>  <CAS> (391)
256925-03-8

>  <URL> (391)
http://www.selleck.cn/products/al082D06.html

$$$$

csChFnd80/04192410092D

 40 43  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    6.3000    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
    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
    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    0.0000    0.0000 C   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
    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
    4.8497    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
    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
    4.8497   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7000    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
    1.2124   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  1  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    4.9000    0.0000 N   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
    9.6995    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
  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
 14 16  1  0  0  0  0
  7 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
 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
 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 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (392)
6553

>  <Formula> (392)
C34H38N2O4

>  <MolWeight> (392)
538.67652

>  <Cat> (392)
S8818

>  <Name> (392)
V-9302

>  <Synonyms> (392)
N/A

>  <Target> (392)
Amino acid transporter

>  <Form> (392)
free base

>  <CAS> (392)
1855871-76-9

>  <URL> (392)
http://www.selleck.cn/products/v-9302.html

$$$$

csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.7555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    5.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3104    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0569    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3486    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1715    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 16 18  1  6  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 17  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
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
>  <Mol_ID> (393)
6554

>  <Formula> (393)
C25H28N4O2S

>  <MolWeight> (393)
448.58042

>  <Cat> (393)
S8826

>  <Name> (393)
BAY-293

>  <Synonyms> (393)
N/A

>  <Target> (393)
Ras

>  <Form> (393)
free base

>  <CAS> (393)
2244904-70-7

>  <URL> (393)
http://www.selleck.cn/products/bay-293.html

$$$$

csChFnd80/04192410092D

 28 31  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    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 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
    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
    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
    3.6373    8.4000    0.0000 N   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
   10.9119    8.4000    0.0000 O   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    5.6000    0.0000 O   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
    6.0622    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
    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
    4.3373   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   11.0124    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
  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
  9 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
  3 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 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
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
>  <Mol_ID> (394)
6558

>  <Formula> (394)
C21H31N5O2

>  <MolWeight> (394)
385.50314

>  <Cat> (394)
S8864

>  <Name> (394)
ZT-12-037-01

>  <Synonyms> (394)
N/A

>  <Target> (394)
Serine/threonin kinase

>  <Form> (394)
free base

>  <CAS> (394)
2328073-61-4

>  <URL> (394)
http://www.selleck.cn/products/zt-12-037-01.html

$$$$

csChFnd80/04192410092D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 O   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
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    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
    6.0623    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    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
   10.9118    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8002    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
  6  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
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  9 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
 17 21  1  0  0  0  0
 11 15  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (395)
6570

>  <Formula> (395)
C14H11ClN2O4

>  <MolWeight> (395)
306.70114

>  <Cat> (395)
S6490

>  <Name> (395)
Vadadustat

>  <Synonyms> (395)
AKB-6548, B-506, PG-1016548

>  <Target> (395)
HIF

>  <Form> (395)
Free Base

>  <CAS> (395)
1000025-07-9

>  <URL> (395)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/04192410092D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4251    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.3998    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9078    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544    4.9251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    0.7268    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
  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
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  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
 12 14  1  0  0  0  0
 13 15  3  0  0  0  0
 14 16  3  0  0  0  0
M  END
>  <Mol_ID> (396)
6593

>  <Formula> (396)
C10H5N3O3

>  <MolWeight> (396)
215.165

>  <Cat> (396)
S6596

>  <Name> (396)
AG-126

>  <Synonyms> (396)
N/A

>  <Target> (396)
ERK

>  <Form> (396)
Free Base

>  <CAS> (396)
118409-62-4

>  <URL> (396)
http://www.selleck.cn/products/ag-126.html

$$$$

csChFnd80/04192410092D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.8208    3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    5.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    5.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.9040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    6.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8159    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0287    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2450    5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    5.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4542    3.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6657    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8805    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0857    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3007    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3033    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0921    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0857    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  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  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
  8 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
 17 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
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (397)
6655

>  <Formula> (397)
C24H20N2O3

>  <MolWeight> (397)
384.4272

>  <Cat> (397)
S6752

>  <Name> (397)
Y16

>  <Synonyms> (397)
N/A

>  <Target> (397)
Rho

>  <Form> (397)
Free Base

>  <CAS> (397)
429653-73-6

>  <URL> (397)
http://www.selleck.cn/products/y16.html

$$$$

csChFnd80/04192410092D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    7.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    8.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7588    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1914    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5608    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4976    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1193    9.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2546    2.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0567    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4893    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  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
  4 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
 16 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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 32 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 33  1  0  0  0  0
 35 40  2  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (398)
6668

>  <Formula> (398)
C36H32N6O3

>  <MolWeight> (398)
596.67768

>  <Cat> (398)
S8839

>  <Name> (398)
Borussertib

>  <Synonyms> (398)
N/A

>  <Target> (398)
Akt

>  <Form> (398)
Free Base

>  <CAS> (398)
1800070-77-2

>  <URL> (398)
http://www.selleck.cn/products/borussertib.html

$$$$

csChFnd80/04192410092D

 33 37  0  0  0  0  0  0  0  0999 V2000
    9.5085    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   14.0662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    1.3977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    9.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    9.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959    4.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   12.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   14.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   16.4404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    7.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    8.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    6.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    7.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    6.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1040    8.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    8.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   11.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   10.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   12.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   14.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   12.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   15.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  2  0  0  0  0
  9 27  2  0  0  0  0
  9 32  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 23 24  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (399)
6672

>  <Formula> (399)
C23H16ClFN6OS

>  <MolWeight> (399)
478.9291432

>  <Cat> (399)
S8853

>  <Name> (399)
Belvarafenib (HM95573)

>  <Synonyms> (399)
GDC5573, RG6185

>  <Target> (399)
Raf

>  <Form> (399)
Free Base

>  <CAS> (399)
1446113-23-0

>  <URL> (399)
http://www.selleck.cn/products/belvarafenib.html

$$$$

csChFnd80/04192410092D

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.6989    4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    2.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8533    3.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0306    4.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0301    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    6.4933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    6.4933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.8932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    5.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    9.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    8.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8318    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8720    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1633    1.3694    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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6  9  1  0  0  0  0
  1  8  2  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
  2 10  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
 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
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 26 27  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <Mol_ID> (400)
6685

>  <Formula> (400)
C22H23F3N4

>  <MolWeight> (400)
400.4400296

>  <Cat> (400)
S6618

>  <Name> (400)
JNJ-42153605

>  <Synonyms> (400)
N/A

>  <Target> (400)
GluR

>  <Form> (400)
Free Base

>  <CAS> (400)
1254977-87-1

>  <URL> (400)
http://www.selleck.cn/products/jnj-42153605.html

$$$$

csChFnd80/04192410092D

 26 30  0  0  0  0  0  0  0  0999 V2000
    8.1352    3.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    3.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329    4.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989    5.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    7.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    7.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    7.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    9.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    3.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    5.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    8.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    9.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    8.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   10.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   10.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2090    2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7007    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  9  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12 16  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 21  1  0  0  0  0
 25 20  2  0  0  0  0
 26 24  2  0  0  0  0
  2  5  1  0  0  0  0
  7 12  2  0  0  0  0
 25 26  1  0  0  0  0
 13 14  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (401)
6709

>  <Formula> (401)
C18H12N6OS

>  <MolWeight> (401)
360.39248

>  <Cat> (401)
S6656

>  <Name> (401)
VAS2870

>  <Synonyms> (401)
N/A

>  <Target> (401)
NADPH-oxidase

>  <Form> (401)
Free Base

>  <CAS> (401)
722456-31-7

>  <URL> (401)
http://www.selleck.cn/products/vas2870.html

$$$$

csChFnd80/04192410092D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.4240    5.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    5.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    3.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    5.9915    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8539    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    7.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2920    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8541    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    5.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1288    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    1.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    3.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    5.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009    0.0000    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  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  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
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (402)
6720

>  <Formula> (402)
C11H14ClN3O5

>  <MolWeight> (402)
303.69896

>  <Cat> (402)
S6670

>  <Name> (402)
GPNA (L-¦Ã-Glutamyl-p-nitroanilide)

>  <Synonyms> (402)
N/A

>  <Target> (402)
Amino acid transporter

>  <Form> (402)
Free Base

>  <CAS> (402)
67953-08-6

>  <URL> (402)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/04192410092D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.4240    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4777    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3149    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3149    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    6.1076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1777    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    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
  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
  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  7  2  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  9  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
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (403)
6721

>  <Formula> (403)
C23H19ClF2N2O3

>  <MolWeight> (403)
444.8583664

>  <Cat> (403)
S6673

>  <Name> (403)
CCG-222740

>  <Synonyms> (403)
N/A

>  <Target> (403)
Actin,Rho

>  <Form> (403)
Free Base

>  <CAS> (403)
1922098-69-8

>  <URL> (403)
http://www.selleck.cn/products/ccg-222740.html

$$$$

csChFnd80/04192410092D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.0297    5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8163    7.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    6.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    4.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924    4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    5.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    2.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875    2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    0.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    5.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    7.4363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2421    4.6361    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  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
 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
 12 17  1  0  0  0  0
  9 14  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
  7 18  1  0  0  0  0
  5 10  1  0  0  0  0
  2 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (404)
6725

>  <Formula> (404)
C20H14ClN3O

>  <MolWeight> (404)
347.79766

>  <Cat> (404)
S6680

>  <Name> (404)
L-779450

>  <Synonyms> (404)
L-779,450

>  <Target> (404)
Raf

>  <Form> (404)
Free Base

>  <CAS> (404)
303727-31-3

>  <URL> (404)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/04192410092D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916    3.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    6.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9916    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9916    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1916    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4916    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4916    3.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916    3.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  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
 13 15  2  0  0  0  0
 14 16  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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (405)
6731

>  <Formula> (405)
C23H21N5O

>  <MolWeight> (405)
383.44574

>  <Cat> (405)
S8500

>  <Name> (405)
BAY1125976

>  <Synonyms> (405)
N/A

>  <Target> (405)
Akt

>  <Form> (405)
Free Base

>  <CAS> (405)
1402608-02-9

>  <URL> (405)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/04192410092D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Cl  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
   10.9119    0.7000    0.0000 O   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
    4.8497    0.0000    0.0000 N   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
   14.5492    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  2  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
    7.2746    4.2000    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
    3.6373    0.7000    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
    2.4249    2.8000    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
    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 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
   10.9119    4.9000    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
   13.3368    2.1000    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
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  8  4  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (406)
6739

>  <Formula> (406)
C18H15ClN4O2

>  <MolWeight> (406)
354.7903

>  <Cat> (406)
S8949

>  <Name> (406)
Olutasidenib (FT-2102)

>  <Synonyms> (406)
N/A

>  <Target> (406)
Dehydrogenase

>  <Form> (406)
Free Base

>  <CAS> (406)
1887014-12-1

>  <URL> (406)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/04192410092D

 51 56  0  0  0  0  0  0  0  0999 V2000
    8.4860    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651    6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1913    6.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    5.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4860    6.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    7.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2791    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0660    7.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    6.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8464    5.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    8.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    9.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3451    7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5582    9.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3451   10.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1255    9.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9122   10.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451   11.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651   10.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651    7.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    6.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6395    7.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    7.6983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2131    6.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4264    5.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5958    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
  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
  3 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 19  2  0  0  0  0
  1 20  1  0  0  0  0
 21 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 21  1  0  0  0  0
 26 27  1  6  0  0  0
 25 28  1  1  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  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
 37 38  1  6  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 42 27  1  1  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 42  1  0  0  0  0
 45 48  1  1  0  0  0
 44 49  1  6  0  0  0
 47 50  1  6  0  0  0
 46 51  1  6  0  0  0
M  END
>  <Mol_ID> (407)
6741

>  <Formula> (407)
C33H40O18

>  <MolWeight> (407)
724.6599

>  <Cat> (407)
S9096

>  <Name> (407)
ligustroflavone

>  <Synonyms> (407)
Nuezhenoside

>  <Target> (407)
AMPK

>  <Form> (407)
Free Base

>  <CAS> (407)
260413-62-5

>  <URL> (407)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/04192410092D

 60 66  0  0  0  0  0  0  0  0999 V2000
   15.3605    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1481    5.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3605    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3605    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1481    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2483    9.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0479    9.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357    6.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9357    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7231    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2984    2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8736    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4486    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    1.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7574    0.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9575    1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.4711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    4.5435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7997    5.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5572    5.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359    5.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784    6.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    1.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0860    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5108    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7231    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7231    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1481    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3605    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5729    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7855    4.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9977    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9977    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103    4.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4226    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4226    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9977    2.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7855    3.3124    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  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  1  0  0  0  0
 14 15  1  6  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  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 29  1  0  0  0  0
 21 33  1  0  0  0  0
 34 19  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 34  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 41 14  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  0  0  0  0
  2 46  1  0  0  0  0
 46 45  1  0  0  0  0
 16 47  1  1  0  0  0
  1 48  2  0  0  0  0
  1 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 57 55  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 60 57  1  0  0  0  0
 50 60  1  0  0  0  0
M  END
>  <Mol_ID> (408)
6742

>  <Formula> (408)
C42H66O14

>  <MolWeight> (408)
794.96504

>  <Cat> (408)
S9116

>  <Name> (408)
Chikusetsusaponin IVa

>  <Synonyms> (408)
Calenduloside F

>  <Target> (408)
AMPK,Immunology & Inflammation related

>  <Form> (408)
Free Base

>  <CAS> (408)
51415-02-2

>  <URL> (408)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/04192410092D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.1724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    3.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    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
  1  6  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
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
M  END
>  <Mol_ID> (409)
6760

>  <Formula> (409)
C8H9ClN2O2S

>  <MolWeight> (409)
232.68726

>  <Cat> (409)
S2434

>  <Name> (409)
IDRA-21

>  <Synonyms> (409)
N/A

>  <Target> (409)
GluR

>  <Form> (409)
Free Base

>  <CAS> (409)
22503-72-6

>  <URL> (409)
http://www.selleck.cn/products/idra-21.html

$$$$

csChFnd80/04192410092D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8474    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    6.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    7.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    7.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.6996    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  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (410)
6770

>  <Formula> (410)
C12H11N3O

>  <MolWeight> (410)
213.23524

>  <Cat> (410)
S2645

>  <Name> (410)
SIB 1757

>  <Synonyms> (410)
N/A

>  <Target> (410)
GluR

>  <Form> (410)
Free Base

>  <CAS> (410)
31993-01-8

>  <URL> (410)
http://www.selleck.cn/products/sib-1757.html

$$$$

csChFnd80/04192410092D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2538    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632    3.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4633    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2498    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    3.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    5.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882    3.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    3.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8037    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3033    5.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4037    5.7293    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  1  0  0  0  0
  2  7  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
 10 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
 15 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
  5 10  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
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (411)
6771

>  <Formula> (411)
C15H16N6O3

>  <MolWeight> (411)
328.32594

>  <Cat> (411)
S6684

>  <Name> (411)
IOX4

>  <Synonyms> (411)
N/A

>  <Target> (411)
HIF

>  <Form> (411)
Free Base

>  <CAS> (411)
1154097-71-8

>  <URL> (411)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/04192410092D

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.1000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    7.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1157    9.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8368    9.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3282    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5406    9.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3282   11.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5406    7.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7531    6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9655    7.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9655    9.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7531    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1779    6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3904    7.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6028    6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8152    7.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8152    9.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6028    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3904    9.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0277    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3277   10.9831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2401   10.4707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7277    8.5582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    4.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2171    1.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6325    3.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7144    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7144    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9269    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9269    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5062    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3475    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7628    4.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1441    1.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5596    3.4885    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
  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 10  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 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 20  1  0  0  0  0
 23 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 26  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
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  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 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 44  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 55  1  0  0  0  0
 56 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  2  0  0  0  0
 62 65  1  0  0  0  0
M  END
>  <Mol_ID> (412)
6791

>  <Formula> (412)
C46H51F3N6O8S2

>  <MolWeight> (412)
937.0577496

>  <Cat> (412)
S8953

>  <Name> (412)
ASP4132

>  <Synonyms> (412)
N/A

>  <Target> (412)
AMPK

>  <Form> (412)
Free Base

>  <CAS> (412)
1640294-30-9

>  <URL> (412)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/04192410092D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.6365    8.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    2.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    4.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    5.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    5.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  2  0  0  0  0
  6 20  1  0  0  0  0
  6 31  2  0  0  0  0
  7 23  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
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (413)
6792

>  <Formula> (413)
C26H23N5O2

>  <MolWeight> (413)
437.49312

>  <Cat> (413)
S8961

>  <Name> (413)
Alobresib (GS-5829)

>  <Synonyms> (413)
N/A

>  <Target> (413)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (413)
Free Base

>  <CAS> (413)
1637771-14-2

>  <URL> (413)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/04192410092D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 F   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
    8.0683    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    4.2094    0.0000 N   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
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    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
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    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
    9.2071    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (414)
6818

>  <Formula> (414)
C17H11BrFN3O2

>  <MolWeight> (414)
388.1905432

>  <Cat> (414)
S6786

>  <Name> (414)
ERK5-IN-2

>  <Synonyms> (414)
N/A

>  <Target> (414)
ERK

>  <Form> (414)
Free Base

>  <CAS> (414)
1888305-96-1

>  <URL> (414)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/04192410092D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    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
    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    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    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
  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
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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 14  1  0  0  0  0
  9 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
 14 18  2  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (415)
6828

>  <Formula> (415)
C14H17NO3

>  <MolWeight> (415)
247.28968

>  <Cat> (415)
S6804

>  <Name> (415)
CX546

>  <Synonyms> (415)
N/A

>  <Target> (415)
GluR

>  <Form> (415)
Free Base

>  <CAS> (415)
215923-54-9

>  <URL> (415)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/04192410092D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.7077    0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3305    0.7477    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
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3725    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4062    2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7600    1.9146    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    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2924    3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6152    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6799    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0028    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5352    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  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
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (416)
6852

>  <Formula> (416)
C19H18N4O4

>  <MolWeight> (416)
366.37062

>  <Cat> (416)
S0103

>  <Name> (416)
ML327

>  <Synonyms> (416)
N/A

>  <Target> (416)
Apoptosis related,Myc

>  <Form> (416)
Free Base

>  <CAS> (416)
1883510-31-3

>  <URL> (416)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/04192410092D

 32 37  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 F   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    2.1000    0.0000 N   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 N   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
    8.4870    0.0000    0.0000 N   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
    4.8497    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
    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
    7.2746    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    4.2000    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
    6.0622    7.0000    0.0000 C   0  0  3  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  3  0  0  0  0  0  0  0  0  0
    4.2722    7.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    7.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  3  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  3  0  0  0  0  0  0  0  0  0
    0.6944    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  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
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 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  3  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 24  1  0  0  0  0
  4 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  4  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (417)
6917

>  <Formula> (417)
C21H25F2N7O2

>  <MolWeight> (417)
445.4657064

>  <Cat> (417)
S8784

>  <Name> (417)
PQR620

>  <Synonyms> (417)
N/A

>  <Target> (417)
mTOR

>  <Form> (417)
Free Base

>  <CAS> (417)
1927857-56-4

>  <URL> (417)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/04192410092D

 32 32  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8044    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    9.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2044    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    9.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
 12  8  1  1  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <Mol_ID> (418)
6923

>  <Formula> (418)
C22H29N3O7

>  <MolWeight> (418)
447.48156

>  <Cat> (418)
S8892

>  <Name> (418)
JHU395

>  <Synonyms> (418)
N/A

>  <Target> (418)
Glutaminase

>  <Form> (418)
Free Base

>  <CAS> (418)
2079938-92-2

>  <URL> (418)
http://www.selleckchem.com/products/jhu395.html

$$$$

csChFnd80/04192410092D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2126    4.9001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    6.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    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
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (419)
6928

>  <Formula> (419)
C11H13NOS

>  <MolWeight> (419)
207.29202

>  <Cat> (419)
S0023

>  <Name> (419)
K-Ras-IN-1

>  <Synonyms> (419)
MDK-3017

>  <Target> (419)
Ras

>  <Form> (419)
free base

>  <CAS> (419)
84783-01-7

>  <URL> (419)
http://www.selleckchem.com/products/k-ras-in-1.html

$$$$

csChFnd80/04192410092D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4854    5.6817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    6.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161   11.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8420   11.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    6.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161    9.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    4.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    8.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161    6.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    9.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    8.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112    5.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0161   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419    9.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780    9.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780   11.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (420)
6945

>  <Formula> (420)
C21H25N3O5S

>  <MolWeight> (420)
431.5053

>  <Cat> (420)
S0178

>  <Name> (420)
GLX351322

>  <Synonyms> (420)
N/A

>  <Target> (420)
NADPH-oxidase

>  <Form> (420)
free base

>  <CAS> (420)
835598-94-2

>  <URL> (420)
http://www.selleckchem.com/products/glx351322.html

$$$$

csChFnd80/04192410092D

 22 24  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 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    6.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    7.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    8.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    9.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   11.1347    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
  3  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
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (421)
6977

>  <Formula> (421)
C14H10N4O3S

>  <MolWeight> (421)
314.3192

>  <Cat> (421)
S0458

>  <Name> (421)
KY1220

>  <Synonyms> (421)
N/A

>  <Target> (421)
Ras,Wnt/beta-catenin

>  <Form> (421)
free base

>  <CAS> (421)
292168-79-7

>  <URL> (421)
http://www.selleckchem.com/products/ky1220.html

$$$$

csChFnd80/04192410092D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.2554    7.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    6.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    5.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    8.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    9.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (422)
6990

>  <Formula> (422)
C17H17N3O

>  <MolWeight> (422)
279.33638

>  <Cat> (422)
S0777

>  <Name> (422)
Isuzinaxib (APX-115 free base)

>  <Synonyms> (422)
Ewha-18278 free base

>  <Target> (422)
CCR,Interleukins,NADPH-oxidase,TNF-alpha

>  <Form> (422)
free base

>  <CAS> (422)
1270084-92-8

>  <URL> (422)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/04192410092D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.7496    3.7232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    2.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8667    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3667    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3667    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956    9.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5463    7.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    8.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8667    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9667    2.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1667    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2667    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7667    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9667    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    9.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4911   10.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911   10.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585    9.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553    8.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    5.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11  4  1  6  0  0  0
 12  5  1  1  0  0  0
 13  6  1  1  0  0  0
  7 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 28  2  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 11 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
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  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  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <Mol_ID> (423)
7002

>  <Formula> (423)
C26H30FNO7S

>  <MolWeight> (423)
519.5823032

>  <Cat> (423)
S0994

>  <Name> (423)
Ipragliflozin L-Proline

>  <Synonyms> (423)
N/A

>  <Target> (423)
SGLT

>  <Form> (423)
free base

>  <CAS> (423)
951382-34-6

>  <URL> (423)
http://www.selleckchem.com/products/ipragliflozin-l-proline.html

$$$$

csChFnd80/04192410092D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    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
    3.6289    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
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   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
    3.6289    0.6976    0.0000 O   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
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    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  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (424)
7030

>  <Formula> (424)
C17H18O4

>  <MolWeight> (424)
286.32242

>  <Cat> (424)
S3241

>  <Name> (424)
Loureirin A

>  <Synonyms> (424)
N/A

>  <Target> (424)
Akt,PI3K

>  <Form> (424)
free base

>  <CAS> (424)
119425-89-7

>  <URL> (424)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/04192410092D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    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
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 O   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
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (425)
7031

>  <Formula> (425)
C18H20O5

>  <MolWeight> (425)
316.3484

>  <Cat> (425)
S3242

>  <Name> (425)
Loureirin B

>  <Synonyms> (425)
LB, LrB

>  <Target> (425)
Calcium Channel,ERK,JNK,PAI-1,Potassium Channel

>  <Form> (425)
free base

>  <CAS> (425)
119425-90-0

>  <URL> (425)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/04192410092D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   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
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    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
  2  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  8  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  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
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (426)
7075

>  <Formula> (426)
C16H12O6

>  <MolWeight> (426)
300.26288

>  <Cat> (426)
S3296

>  <Name> (426)
Hispidulin

>  <Synonyms> (426)
Dinatin

>  <Target> (426)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (426)
free base

>  <CAS> (426)
1447-88-7

>  <URL> (426)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/04192410092D

 24 27  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 N   0  3  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
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    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
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    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
  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  1  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
 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (427)
7078

>  <Formula> (427)
C19H18NO4+

>  <MolWeight> (427)
324.35052

>  <Cat> (427)
S3299

>  <Name> (427)
Demethyleneberberine

>  <Synonyms> (427)
DMB

>  <Target> (427)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (427)
free base

>  <CAS> (427)
25459-91-0

>  <URL> (427)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/04192410092D

 34 36  0  0  0  0  0  0  0  0999 V2000
    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
    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 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
    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
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   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
    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
    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
    6.0622    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
    8.4870    5.6000    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    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
    9.6995    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
   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 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
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    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  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
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 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
 13 14  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 21  1  0  0  0  0
  7 13  1  0  0  0  0
  2  3  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (428)
7095

>  <Formula> (428)
C27H33ClN2O4

>  <MolWeight> (428)
485.01492

>  <Cat> (428)
S6760

>  <Name> (428)
LM22B-10

>  <Synonyms> (428)
N/A

>  <Target> (428)
Akt,ERK,Trk receptor

>  <Form> (428)
free base

>  <CAS> (428)
342777-54-2

>  <URL> (428)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/04192410092D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    1.2125    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
    8.6062    3.9326    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
    8.6062    1.6674    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   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
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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
  9 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
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (429)
7099

>  <Formula> (429)
C13H15NO3

>  <MolWeight> (429)
233.2631

>  <Cat> (429)
S6803

>  <Name> (429)
1-BCP

>  <Synonyms> (429)
Piperonylic acid piperidide

>  <Target> (429)
GluR

>  <Form> (429)
free base

>  <CAS> (429)
34023-62-6

>  <URL> (429)
http://www.selleckchem.com/products/1-bcp.html

$$$$

csChFnd80/04192410092D

 33 38  0  0  0  0  0  0  0  0999 V2000
    7.7960    0.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    6.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    8.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    8.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   10.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4574    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    5.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    8.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 30  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  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
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (430)
7100

>  <Formula> (430)
C27H24N6

>  <MolWeight> (430)
432.51966

>  <Cat> (430)
S6811

>  <Name> (430)
Miransertib (ARQ-092)

>  <Synonyms> (430)
N/A

>  <Target> (430)
Akt

>  <Form> (430)
free base

>  <CAS> (430)
1313881-70-7

>  <URL> (430)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/04192410092D

 38 41  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
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    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
    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
    4.8498    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
    8.4871    0.7000    0.0000 O   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
   10.9120    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
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    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
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    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
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5454    7.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7570    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    7.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1822    9.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3946    8.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3946    7.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1822    6.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1166    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  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  2  0  0  0  0
  7 13  1  0  0  0  0
  1 11  1  0  0  0  0
 14 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
 15 16  1  0  0  0  0
 13 14  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
 23 28  2  0  0  0  0
 29 30  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
 31 36  2  0  0  0  0
 30 31  1  0  0  0  0
 26 29  1  0  0  0  0
 37 38  1  0  0  0  0
 25 37  1  0  0  0  0
 22 23  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <Mol_ID> (431)
7126

>  <Formula> (431)
C33H36N2O3

>  <MolWeight> (431)
508.65054

>  <Cat> (431)
S6905

>  <Name> (431)
MCP110

>  <Synonyms> (431)
N/A

>  <Target> (431)
Raf,Ras

>  <Form> (431)
free base

>  <CAS> (431)
521310-51-0

>  <URL> (431)
http://www.selleckchem.com/products/mcp110.html

$$$$

csChFnd80/04192410092D

 12 11  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    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
  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (432)
7127

>  <Formula> (432)
C10H20O2

>  <MolWeight> (432)
172.2646

>  <Cat> (432)
S6906

>  <Name> (432)
Capric acid

>  <Synonyms> (432)
DA, Decanoic acid, Decylic acid

>  <Target> (432)
GluR,PPAR

>  <Form> (432)
free base

>  <CAS> (432)
334-48-5

>  <URL> (432)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/04192410092D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.8953    4.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    3.9556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8572    5.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168    6.1715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6043    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    1.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3877    2.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5877    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5877    5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877    5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5105    5.0882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8420    4.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8420    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5105    2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6877    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0780    1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9631    7.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    3.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0741    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    1.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    2.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    3.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    5.8948    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
  2  6  1  1  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
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 20  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  4 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  2  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  3  0  0  0  0
 30 33  1  0  0  0  0
 27 28  1  0  0  0  0
 24 27  1  0  0  0  0
  1 23  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (433)
7134

>  <Formula> (433)
C27H33N5O4S

>  <MolWeight> (433)
523.64702

>  <Cat> (433)
S8449

>  <Name> (433)
VH298

>  <Synonyms> (433)
N/A

>  <Target> (433)
E3 Ligase ,HIF,PROTAC

>  <Form> (433)
free base

>  <CAS> (433)
2097381-85-4

>  <URL> (433)
http://www.selleckchem.com/products/vh298.html

$$$$

csChFnd80/04192410092D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8517    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7064    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8005    0.0000 N   0  5  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
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (434)
7139

>  <Formula> (434)
C6H9N3O3

>  <MolWeight> (434)
171.15396

>  <Cat> (434)
S8620

>  <Name> (434)
6-Diazo-5-oxo-L-norleucine

>  <Synonyms> (434)
Diazooxonorleucine, 6-Diazo-5-oxo-L-nor-Leucine, L-6-Diazo-5-oxonorleucine, DON

>  <Target> (434)
Glutaminase

>  <Form> (434)
free base

>  <CAS> (434)
157-03-9

>  <URL> (434)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/04192410092D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.3641   11.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.6587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.3682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    6.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 33  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 29  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 19 27  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 33  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (435)
7146

>  <Formula> (435)
C26H16ClF9N2O2

>  <MolWeight> (435)
594.8560688

>  <Cat> (435)
S8905

>  <Name> (435)
MYCi361

>  <Synonyms> (435)
NUCC-0196361

>  <Target> (435)
Myc

>  <Form> (435)
free base

>  <CAS> (435)
2289690-31-7

>  <URL> (435)
http://www.selleckchem.com/products/myci361.html

$$$$

csChFnd80/04192410092D

 37 40  0  0  0  0  0  0  0  0999 V2000
   11.8512    2.1413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0636   11.2413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.7095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    5.6413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    3.7289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    6.1538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    7.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    4.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    3.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    7.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    6.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388   11.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 37  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 32  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 23  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (436)
7147

>  <Formula> (436)
C25H16Cl2F6N2O2

>  <MolWeight> (436)
561.3031592

>  <Cat> (436)
S8906

>  <Name> (436)
MYCi975

>  <Synonyms> (436)
NUCC-0200975

>  <Target> (436)
Myc

>  <Form> (436)
free base

>  <CAS> (436)
2289691-01-4

>  <URL> (436)
http://www.selleckchem.com/products/myci975.html

$$$$

csChFnd80/04192410092D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    6.3544    0.0000 O   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
    9.6995    0.0000    0.0000 O   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    2.1000    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
    6.0622    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5669    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    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
    7.2746    2.8000    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    0.7000    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
    2.4249    4.2000    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    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    0.7000    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    9.1000    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
    2.4249    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
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11  5  1  1  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 33  1  0  0  0  0
 15  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  2  0  0  0  0
  8 28  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  6  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (437)
7148

>  <Formula> (437)
C23H25F3N4O3

>  <MolWeight> (437)
462.4648096

>  <Cat> (437)
S8916

>  <Name> (437)
BI-3406

>  <Synonyms> (437)
N/A

>  <Target> (437)
Ras

>  <Form> (437)
free base

>  <CAS> (437)
2230836-55-0

>  <URL> (437)
http://www.selleckchem.com/products/bi-3406.html

$$$$

csChFnd80/04192410092D

 38 40  0  0  0  0  0  0  0  0999 V2000
   14.0894    4.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5049    4.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6485    1.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5299    1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360    3.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699   10.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   10.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2002    7.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6488    6.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   11.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0874    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8609    2.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3175    2.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8609    3.5077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2924    3.5276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6485    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5049    5.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3770    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7980    7.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6488    5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9709    8.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3619    7.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   10.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5791    8.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356   10.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880    6.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   10.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170    8.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   10.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7254    9.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    5.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
  6 18  1  0  0  0  0
  7 35  1  0  0  0  0
  7 37  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 11 26  1  0  0  0  0
 11 30  1  0  0  0  0
 12 33  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
 15 17  1  0  0  0  0
 16 18  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
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 29 34  1  0  0  0  0
 29 38  1  0  0  0  0
 30 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (438)
7152

>  <Formula> (438)
C26H40N4O8

>  <MolWeight> (438)
536.6178

>  <Cat> (438)
S8938

>  <Name> (438)
KGA-2727

>  <Synonyms> (438)
N/A

>  <Target> (438)
SGLT

>  <Form> (438)
free base

>  <CAS> (438)
666842-36-0

>  <URL> (438)
http://www.selleckchem.com/products/kga-2727.html

$$$$

csChFnd80/04192410092D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.0575    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    4.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    4.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261    2.3214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    6.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    8.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    7.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    9.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    9.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    6.9541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9738    7.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106    8.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2106    9.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    9.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824    8.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824    5.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7800   10.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 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 14  1  0  0  0  0
  6 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  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
 25 26  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
 18 29  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (439)
7154

>  <Formula> (439)
C23H26N6O2S

>  <MolWeight> (439)
450.55654

>  <Cat> (439)
S8974

>  <Name> (439)
GSK2795039

>  <Synonyms> (439)
N/A

>  <Target> (439)
Apoptosis related,NADPH-oxidase,ROS

>  <Form> (439)
free base

>  <CAS> (439)
1415925-18-6

>  <URL> (439)
http://www.selleckchem.com/products/gsk2795039.html

$$$$

csChFnd80/04192410092D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6333    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    3.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3320    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3952    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0857    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  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
 11 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 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (440)
7164

>  <Formula> (440)
C13H16F3N5O

>  <MolWeight> (440)
315.2942496

>  <Cat> (440)
S9604

>  <Name> (440)
IM156

>  <Synonyms> (440)
HL156A

>  <Target> (440)
AMPK,Apoptosis related,OXPHOS

>  <Form> (440)
free base

>  <CAS> (440)
1422365-93-2

>  <URL> (440)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/04192410092D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9120    7.0000    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
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    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    9.1000    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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    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
    1.2125    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
    1.2125    7.0000    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
    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
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (441)
7167

>  <Formula> (441)
C18H32O3

>  <MolWeight> (441)
296.44488

>  <Cat> (441)
S9611

>  <Name> (441)
ABTL-0812

>  <Synonyms> (441)
¦Á-Hydroxylinoleic acid

>  <Target> (441)
Akt,Autophagy,mTOR,ROS

>  <Form> (441)
free base

>  <CAS> (441)
57818-44-7

>  <URL> (441)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/04192410092D

 30 32  0  0  0  0  0  0  0  0999 V2000
   19.3627    2.7975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6764    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0979    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3107    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1536    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  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
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (442)
7203

>  <Formula> (442)
C20H18ClN3O6

>  <MolWeight> (442)
431.82642

>  <Cat> (442)
S0729

>  <Name> (442)
TP0463518

>  <Synonyms> (442)
N/A

>  <Target> (442)
HIF

>  <Form> (442)
Free Base

>  <CAS> (442)
1558021-37-6

>  <URL> (442)
https://www.selleckchem.com/products/tp0463518.html

$$$$

csChFnd80/04192410092D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    1.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    4.2484    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
    1.2124    4.2000    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
    2.4248    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
    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
    6.0621    1.4000    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
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (443)
7285

>  <Formula> (443)
C14H15N3O

>  <MolWeight> (443)
241.2884

>  <Cat> (443)
S0165

>  <Name> (443)
Ampalex (CX-516)

>  <Synonyms> (443)
Ampakine CX 516, BDP-12, SPD 420

>  <Target> (443)
GluR

>  <Form> (443)
Free Base

>  <CAS> (443)
154235-83-3

>  <URL> (443)
https://www.selleckchem.com/products/cx-516.html

$$$$

csChFnd80/04192410092D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.9367    3.2137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0103    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0103    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4103    1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  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  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
M  END
>  <Mol_ID> (444)
7363

>  <Formula> (444)
C18H16O3S

>  <MolWeight> (444)
312.38284

>  <Cat> (444)
S2937

>  <Name> (444)
SYP-5

>  <Synonyms> (444)
N/A

>  <Target> (444)
HIF

>  <Form> (444)
Free Base

>  <CAS> (444)
1384268-04-5

>  <URL> (444)
https://www.selleckchem.com/products/syp-5.html

$$$$

csChFnd80/04192410092D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    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
   11.0166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    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
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  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
 12 17  1  0  0  0  0
  5 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 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
 20 26  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (445)
7488

>  <Formula> (445)
C17H20N6O2S

>  <MolWeight> (445)
372.4447

>  <Cat> (445)
S6517

>  <Name> (445)
GNE-493

>  <Synonyms> (445)
N/A

>  <Target> (445)
mTOR,PI3K

>  <Form> (445)
Free Base

>  <CAS> (445)
1033735-94-2

>  <URL> (445)
https://www.selleckchem.com/products/gne-493.html

$$$$

csChFnd80/04192410092D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4138    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    9.7927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908    8.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   11.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593   11.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908    9.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    7.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261    6.2927    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
  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
 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
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
  7 20  3  0  0  0  0
 16 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  6  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (446)
7512

>  <Formula> (446)
C17H10F5NO4S

>  <MolWeight> (446)
419.322616

>  <Cat> (446)
S8351

>  <Name> (446)
PT2399

>  <Synonyms> (446)
N/A

>  <Target> (446)
HIF

>  <Form> (446)
Free Base

>  <CAS> (446)
1672662-14-4

>  <URL> (446)
https://www.selleckchem.com/products/pt2399.html

$$$$

csChFnd80/04192410092D

 27 29  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    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
    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
    2.4249   11.8977    0.0000 Cl  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
    4.8497    7.7000    0.0000 N   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
    1.2124    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
    7.2746    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 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
    8.4870    8.4000    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
    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
    3.6373    1.4000    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
    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8 10  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
 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
 22 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Mol_ID> (447)
7521

>  <Formula> (447)
C22H23ClN2O2

>  <MolWeight> (447)
382.88322

>  <Cat> (447)
S9636

>  <Name> (447)
DRB18

>  <Synonyms> (447)
N/A

>  <Target> (447)
GLUT

>  <Form> (447)
Free Base

>  <CAS> (447)
unknown

>  <URL> (447)
https://www.selleckchem.com/products/drb18.html

$$$$

csChFnd80/04192410092D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    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
    3.6331    5.5951    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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    3.7625    0.0000 N   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
    7.3894    6.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 O   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    1.4000    0.0000 N   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
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4024    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
    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
  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  1  0  0  0  0
 14  9  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 14  1  0  0  0  0
 11 18  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
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (448)
7524

>  <Formula> (448)
C17H16N4O4

>  <MolWeight> (448)
340.33334

>  <Cat> (448)
S9656

>  <Name> (448)
Enarodustat (JTZ-951)

>  <Synonyms> (448)
N/A

>  <Target> (448)
HIF

>  <Form> (448)
Free Base

>  <CAS> (448)
1262132-81-9

>  <URL> (448)
https://www.selleckchem.com/products/enarodustat.html

$$$$

csChFnd80/04192410092D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2770    1.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    3.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2693    4.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    4.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.7003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    4.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    2.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6929    1.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    4.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    1.4003    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    2.0975    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  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
  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
  6 14  2  0  0  0  0
  7 11  2  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
 11 15  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (449)
7532

>  <Formula> (449)
C12H8N4O6S

>  <MolWeight> (449)
336.28012

>  <Cat> (449)
S9686

>  <Name> (449)
NBQX (FG9202)

>  <Synonyms> (449)
NNC 079202

>  <Target> (449)
GluR

>  <Form> (449)
Free Base

>  <CAS> (449)
118876-58-7

>  <URL> (449)
https://www.selleckchem.com/products/nbqx.html

$$$$

csChFnd80/04192410092D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7324    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  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
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (450)
7536

>  <Formula> (450)
C16H16N2O6

>  <MolWeight> (450)
332.30804

>  <Cat> (450)
S9699

>  <Name> (450)
Desidustat

>  <Synonyms> (450)
ZYAN1, ZYAN1-1001

>  <Target> (450)
HIF

>  <Form> (450)
Free Base

>  <CAS> (450)
1616690-16-4

>  <URL> (450)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/04192410092D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.6351    5.1439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   13.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    9.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   12.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    8.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   13.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    9.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1669   10.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4176    7.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6624    8.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   11.9053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1856   10.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7014   11.4698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4762    9.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3156   10.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5065   11.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480    9.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003    8.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    8.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    7.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    6.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728    6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6149    7.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772    5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3296    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950    9.6032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3624   10.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9624   10.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298    9.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1265    9.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
 17  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 35  1  0  0  0  0
  8 38  1  0  0  0  0
  9 36  2  0  0  0  0
 10 37  1  0  0  0  0
 11 37  2  0  0  0  0
 12 30  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  6  0  0  0
 14 16  1  0  0  0  0
 14 20  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  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
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  1  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (451)
7672

>  <Formula> (451)
C27H32ClNO10

>  <MolWeight> (451)
565.99668

>  <Cat> (451)
S4431

>  <Name> (451)
Ertugliflozin L-pyroglutamic acid

>  <Synonyms> (451)
MK-8835 L-pyroglutamic acid, PF-04971729 L-pyroglutamic acid

>  <Target> (451)
SGLT

>  <Form> (451)
Free Base

>  <CAS> (451)
1210344-83-4

>  <URL> (451)
http://www.selleckchem.com/products/ertugliflozin-l-pyroglutamic-acid.html

$$$$

csChFnd80/04192410092D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    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  1  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
  7  9  1  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
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (452)
7801

>  <Formula> (452)
C5H10N2O7P2

>  <MolWeight> (452)
272.089622

>  <Cat> (452)
S1314

>  <Name> (452)
Zoledronic acid (ZOL 446)

>  <Synonyms> (452)
ZA, Zoledronate, CGP-4244, GP42446A, ZOL 446, Zometa, Zomera, Aclasta, Reclast

>  <Target> (452)
Apoptosis related,Autophagy,Ras,Rho

>  <Form> (452)
Free Base

>  <CAS> (452)
118072-93-8

>  <URL> (452)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/04192410092D

 37 39  0  0  0  0  0  0  0  0999 V2000
    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 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
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378    9.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793    6.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  1  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
    6.0622    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
   12.0445    6.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3890    8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349    8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4164    6.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9585   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1254    8.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1659    9.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7883    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4973    8.8007    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
   18.8692    9.3049    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
   19.9096   10.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  2  0  0  0  0
  9 32  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (453)
7873

>  <Formula> (453)
C26H38N2O9

>  <MolWeight> (453)
522.58792

>  <Cat> (453)
S0993

>  <Name> (453)
Remogliflozin etabonate (GSK189075)

>  <Synonyms> (453)
N/A

>  <Target> (453)
SGLT

>  <Form> (453)
Free Base

>  <CAS> (453)
442201-24-3

>  <URL> (453)
http://www.selleckchem.com/products/remogliflozin-etabonate.html

$$$$

csChFnd80/04192410092D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1043    1.1930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214    1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    3.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    2.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    1.7979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9954    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    2.4979    0.0000 C   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  8  1  0  0  0  0
  1 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (454)
7904

>  <Formula> (454)
C6H11NO4S

>  <MolWeight> (454)
193.22084

>  <Cat> (454)
S6090

>  <Name> (454)
JFD01307SC

>  <Synonyms> (454)
[(1,1-dioxidotetrahydrothien-3-yl)amino]acetic acid

>  <Target> (454)
Bacterial

>  <Form> (454)
Free Base

>  <CAS> (454)
51070-56-5

>  <URL> (454)
http://www.selleckchem.com/products/jfd01307sc.html

$$$$

csChFnd80/04192410092D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  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
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  7  5  1  1  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (455)
8127

>  <Formula> (455)
C4H9N3O3

>  <MolWeight> (455)
147.13256

>  <Cat> (455)
E0134

>  <Name> (455)
L-Albizziin

>  <Synonyms> (455)
L-alpha-amino-beta-ureidopropionic acid

>  <Target> (455)
Glutaminase

>  <Form> (455)
Free Base

>  <CAS> (455)
1483-07-4

>  <URL> (455)
http://www.selleckchem.com/products/l-albizziin.html

$$$$

csChFnd80/04192410092D

 26 28  0  0  0  0  0  0  0  0999 V2000
    5.1497    2.5108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668    1.2126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    7.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    6.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846    6.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  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
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (456)
8128

>  <Formula> (456)
C18H18N2O4S2

>  <MolWeight> (456)
390.47652

>  <Cat> (456)
E0135

>  <Name> (456)
CID-1067700

>  <Synonyms> (456)
ML282

>  <Target> (456)
Ras

>  <Form> (456)
Free Base

>  <CAS> (456)
314042-01-8

>  <URL> (456)
http://www.selleckchem.com/products/cid-1067700.html

$$$$

csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.5497    9.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7621   15.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   18.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   15.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   19.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   17.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   17.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3373   15.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5497   18.0124    0.0000 C   0  0  1  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
    5.5497   15.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7621   17.3124    0.0000 C   0  0  1  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
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747   18.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   13.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621   13.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.5124    0.0000 C   0  0  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
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  9  4  1  1  0  0  0
 10  5  1  6  0  0  0
 11  6  1  6  0  0  0
  7 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  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
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  1  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 27 29  2  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
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (457)
8134

>  <Formula> (457)
C24H29ClO7

>  <MolWeight> (457)
464.93586

>  <Cat> (457)
E0141

>  <Name> (457)
Bexagliflozin (EGT1442)

>  <Synonyms> (457)
EGT-0001442, THR-1442

>  <Target> (457)
SGLT

>  <Form> (457)
Free Base

>  <CAS> (457)
1118567-05-7

>  <URL> (457)
http://www.selleckchem.com/products/bexgliflozin-egt1442.html

$$$$

csChFnd80/04192410092D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    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
    0.0000    2.7999    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  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
  9 10  1  0  0  0  0
 11 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
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  2  0  0  0  0
  1  9  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (458)
8206

>  <Formula> (458)
C16H15BrN2O3

>  <MolWeight> (458)
363.2059

>  <Cat> (458)
S0179

>  <Name> (458)
mTOR inhibitor-1

>  <Target> (458)
mTOR

>  <Form> (458)
free base

>  <CAS> (458)
468747-17-3

>  <URL> (458)
http://www.selleckchem.com/products/mtor-inhibitor-1.html

$$$$

csChFnd80/04192410092D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 N   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
    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  3  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
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    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
    6.0621    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  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
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (459)
8233

>  <Formula> (459)
C13H14N2O3

>  <MolWeight> (459)
246.26186

>  <Cat> (459)
S0730

>  <Name> (459)
(Rac)-Antineoplaston A10

>  <Synonyms> (459)
N/A

>  <Target> (459)
Ras

>  <Form> (459)
free base

>  <CAS> (459)
77658-84-5

>  <URL> (459)
http://www.selleckchem.com/products/-rac--antineoplaston-a10.html

$$$$

csChFnd80/04192410092D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2125    0.0000 C   0  0  0  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
    1.2124    3.3124    0.0000 C   0  0  0  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
    2.4249    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.5125    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  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  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 11  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6 15  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
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (460)
8342

>  <Formula> (460)
C17H25N3O2S

>  <MolWeight> (460)
335.4643

>  <Cat> (460)
E0451

>  <Name> (460)
Dansylcadaverine?(Monodansyl cadaverine)

>  <Synonyms> (460)
MDC, Monodansyl cadaverine

>  <Target> (460)
Others

>  <Form> (460)
free base

>  <CAS> (460)
10121-91-2

>  <URL> (460)
http://www.selleckchem.com/products/dansylcadaverine-monodansyl-cadaverine.html

$$$$

csChFnd80/04192410092D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5002    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    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
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    8.4869    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5002    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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  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
 11 12  3  0  0  0  0
  7 11  1  0  0  0  0
  3 13  2  0  0  0  0
  2 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (461)
8357

>  <Formula> (461)
C9H4N4O4

>  <MolWeight> (461)
232.15246

>  <Cat> (461)
E0484

>  <Name> (461)
CNQX

>  <Synonyms> (461)
6-cyano-7-nitroquinoxaline-2,3-dione

>  <Target> (461)
GluR

>  <Form> (461)
free base

>  <CAS> (461)
115066-14-3

>  <URL> (461)
http://www.selleckchem.com/products/cnqx.html

$$$$

csChFnd80/04192410092D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4248    5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.3856    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
  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  1  2  0  0  0  0
  6  2  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 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
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (462)
8375

>  <Formula> (462)
C15H11ClN2OS

>  <MolWeight> (462)
302.77864

>  <Cat> (462)
E0535

>  <Name> (462)
WAY-303290

>  <Synonyms> (462)
GluR6 antagonist-1

>  <Target> (462)
GluR

>  <Form> (462)
free base

>  <CAS> (462)
323176-64-3

>  <URL> (462)
http://www.selleckchem.com/products/way-303290.html

$$$$

csChFnd80/04192410092D

 33 37  0  0  0  0  0  0  0  0999 V2000
   12.0415    6.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5490    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.9585    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    1.2125    1.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    6.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    7.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1164    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1415    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415    8.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8415    8.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   10.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1415   10.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  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
 20 21  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (463)
8460

>  <Formula> (463)
C25H17ClN4O3

>  <MolWeight> (463)
456.88048

>  <Cat> (463)
E1047

>  <Name> (463)
NAV-2729

>  <Target> (463)
Ras

>  <Form> (463)
free base

>  <CAS> (463)
419547-11-8

>  <URL> (463)
http://www.selleckchem.com/products/nav-2729.html

$$$$

csChFnd80/04192410092D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.5022    5.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    8.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    9.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    7.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   14.1067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6703   12.7067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    6.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    6.1234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    7.3357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2111    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   10.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    9.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   10.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   12.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3 20  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 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
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (464)
8487

>  <Formula> (464)
C17H14Cl2FN3OS

>  <MolWeight> (464)
398.2819632

>  <Cat> (464)
E1151

>  <Name> (464)
JR-AB2-011

>  <Target> (464)
mTOR

>  <Form> (464)
free base

>  <CAS> (464)
2411853-34-2

>  <URL> (464)
http://www.selleckchem.com/products/jr-ab2-011.html

$$$$

csChFnd80/04192410092D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    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
    3.6372    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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
    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
    7.2746    4.8999    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    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (465)
8519

>  <Formula> (465)
C27H27BrN2O

>  <MolWeight> (465)
475.42008

>  <Cat> (465)
E2365

>  <Name> (465)
Glutaminase C-IN-1

>  <Target> (465)
Glutaminase

>  <Form> (465)
free base

>  <CAS> (465)
311795-38-7

>  <URL> (465)
http://www.selleckchem.com/products/glutaminase-c-in-1.html

$$$$

csChFnd80/04192410092D

 61 63  0  0  0  0  0  0  0  0999 V2000
   19.7174    8.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578    7.7468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1273    8.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8273    6.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8904    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0085   10.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3860    8.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    5.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    4.2545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7441    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4788    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    6.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    3.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7618    2.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1245    5.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    5.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    7.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   10.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8245    6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2245    6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2245    9.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8245    9.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245   10.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
  9 18  2  0  0  0  0
 21 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
 22 25  1  6  0  0  0
 19 26  2  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 27 31  2  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 38  2  0  0  0  0
 40 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  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  2  0  0  0  0
 46 48  1  0  0  0  0
 39 49  2  0  0  0  0
 52 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 50 54  2  0  0  0  0
 40 50  1  0  0  0  0
 33 39  1  0  0  0  0
 28 32  1  0  0  0  0
 20 27  1  0  0  0  0
 10 19  1  0  0  0  0
  2  9  1  0  0  0  0
 30 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 55  1  0  0  0  0
 58 61  1  0  0  0  0
M  END
>  <Mol_ID> (466)
8599

>  <Formula> (466)
C40H62N12O9

>  <MolWeight> (466)
854.99528

>  <Cat> (466)
P1107

>  <Name> (466)
Alamandine

>  <Target> (466)
Ras

>  <Form> (466)
free base

>  <CAS> (466)
1176306-10-7

>  <URL> (466)
http://www.selleckchem.com/products/alamandine.html

$$$$
>  <Mol_ID> (467)
8617

>  <Cat> (467)
P1165

>  <Name> (467)
Pep2m, myristoylated (TFA)

>  <Target> (467)
GluR

>  <Form> (467)
free base

>  <URL> (467)
http://www.selleckchem.com/products/pep2m--myristoylated--tfa-.html

$$$$

csChFnd80/04192410092D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   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
    9.6994    4.2000    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
    2.4248    1.4000    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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    6.0621    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
    6.0621    3.5000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
M  END
>  <Mol_ID> (468)
8696

>  <Formula> (468)
C11H8N2O4

>  <MolWeight> (468)
232.19222

>  <Cat> (468)
S7614

>  <Name> (468)
MHY-1685

>  <Target> (468)
mTOR

>  <Form> (468)
Free base

>  <CAS> (468)
27406-31-1

>  <URL> (468)
http://www.selleckchem.com/products/mhy-1685.html

$$$$

csChFnd80/04192410092D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 Cl  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
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    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
    9.6996    2.1000    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
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    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
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    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
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 24  1  0  0  0  0
  4  6  2  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 25  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
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (469)
8855

>  <Formula> (469)
C21H17ClF2N4O2

>  <MolWeight> (469)
430.8350864

>  <Cat> (469)
S8707

>  <Name> (469)
ARS-1620

>  <Synonyms> (469)
N/A

>  <Target> (469)
Ras

>  <Form> (469)
Free base

>  <CAS> (469)
1698055-85-4

>  <URL> (469)
http://www.selleckchem.com/products/ars-1620.html

$$$$

csChFnd80/04192410092D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    5.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.7208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   10.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    3.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    1.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.0208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 31  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  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
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (470)
8867

>  <Formula> (470)
C30H30F2N6O3

>  <MolWeight> (470)
560.5944064

>  <Cat> (470)
S8830

>  <Name> (470)
Sotorasib (AMG510)

>  <Synonyms> (470)
N/A

>  <Target> (470)
Ras

>  <Form> (470)
Free base

>  <CAS> (470)
2296729-00-3

>  <URL> (470)
http://www.selleckchem.com/products/amg510.html

$$$$

csChFnd80/04192410092D

 43 48  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    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
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 Cl  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
    8.4870    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  2  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
    9.6995    4.2000    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
   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2707    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    4.7694    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
    8.4870   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 F   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
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2807    1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    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  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
 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 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
 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
 19 28  1  0  0  0  0
 28 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
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 40 41  1  0  0  0  0
 30 29  1  6  0  0  0
 31 42  1  0  0  0  0
 26 40  1  6  0  0  0
 41 43  3  0  0  0  0
M  END
>  <Mol_ID> (471)
8876

>  <Formula> (471)
C32H35ClFN7O2

>  <MolWeight> (471)
604.1174032

>  <Cat> (471)
S8884

>  <Name> (471)
Adagrasib (MRTX849)

>  <Synonyms> (471)
N/A

>  <Target> (471)
Ras

>  <Form> (471)
Free base

>  <CAS> (471)
2326521-71-3

>  <URL> (471)
http://www.selleckchem.com/products/mrtx849.html

$$$$

csChFnd80/04192410092D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  1  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 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  1  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
    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 O   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
    2.4249    5.6000    0.0000 O   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    4.2000    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 O   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    7.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.4770    6.7101    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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  0  0  0  0
  6 14  2  0  0  0  0
  3 15  1  0  0  0  0
  1 16  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (472)
8878

>  <Formula> (472)
C14H24N4O4

>  <MolWeight> (472)
312.36476

>  <Cat> (472)
S8891

>  <Name> (472)
JHU-083

>  <Synonyms> (472)
Ethyl 2-(2-Amino-4-methylpentanamido)-DON

>  <Target> (472)
Glutaminase

>  <Form> (472)
Free base

>  <CAS> (472)
1998725-11-3

>  <URL> (472)
http://www.selleckchem.com/products/jhu-083.html

$$$$

csChFnd80/04192410092D

 40 42  0  0  0  0  0  0  0  0999 V2000
    7.3395    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    8.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    7.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   10.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    8.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5395    8.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2395    9.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6395    9.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3395   10.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7395   10.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4395   11.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6519   11.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1395   13.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2271   12.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6519    9.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8644   11.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   10.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395    4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395    7.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    7.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2431    6.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    8.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3062    7.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1083    9.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7388    9.0898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 25  1  0  0  0  0
 35  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  6 30  1  0  0  0  0
 37  7  1  1  0  0  0
  8  9  1  0  0  0  0
 38  8  1  6  0  0  0
 39 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 34  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 40 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (473)
8886

>  <Formula> (473)
C28H44N4O8

>  <MolWeight> (473)
564.67096

>  <Cat> (473)
S8939

>  <Name> (473)
Mizagliflozin (KWA 0711)

>  <Synonyms> (473)
N/A

>  <Target> (473)
SGLT

>  <Form> (473)
Free base

>  <CAS> (473)
666843-10-3

>  <URL> (473)
http://www.selleckchem.com/products/mizagliflozin.html

$$$$

csChFnd80/04192410092D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    5.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.7208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   10.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    3.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    1.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.0208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
 31  7  1  6  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  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
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (474)
8888

>  <Formula> (474)
C30H30F2N6O3

>  <MolWeight> (474)
560.5944064

>  <Cat> (474)
S8955

>  <Name> (474)
Sotorasib (AMG510) racemate

>  <Synonyms> (474)
N/A

>  <Target> (474)
Ras

>  <Form> (474)
Free base

>  <CAS> (474)
2252403-56-6

>  <URL> (474)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

csChFnd80/04192410092D

 39 45  0  0  0  0  0  0  0  0999 V2000
    5.5309    1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    3.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    3.6947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3750    2.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    1.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    7.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    6.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    5.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    7.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819    6.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    7.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    0.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771    7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7746    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1746    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746    9.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1746   11.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7746   11.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746    9.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6073   12.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4746   13.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420   12.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152   12.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   11.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   12.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   10.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    9.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   10.4501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   10.7753    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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 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  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
 11 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  3 13  1  1  0  0  0
  6 22  1  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
 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
 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  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
M  END
>  <Mol_ID> (475)
8890

>  <Formula> (475)
C31H28N6O2

>  <MolWeight> (475)
516.59302

>  <Cat> (475)
S8959

>  <Name> (475)
BI-2852

>  <Synonyms> (475)
N/A

>  <Target> (475)
Ras

>  <Form> (475)
Free base

>  <CAS> (475)
2375482-51-0

>  <URL> (475)
http://www.selleckchem.com/products/bi-2852.html

$$$$

csChFnd80/04192410092D

 49 54  0  0  0  0  0  0  0  0999 V2000
    3.6374    8.6840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.9287   14.3109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2701   15.3922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8475   12.6523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2588    0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889   13.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5252    2.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3416    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0589    2.9185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4492    6.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8638    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9058    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1525    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2365    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4832    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4939    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    8.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6890    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8841    4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4492    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2663    7.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8841    9.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2540   10.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491   10.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6890   11.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841   12.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7540   12.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5588   14.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 49  1  0  0  0  0
  4 49  1  0  0  0  0
  5 49  1  0  0  0  0
  6 23  2  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 28  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 32  2  0  0  0  0
 25 35  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  2  0  0  0  0
 27 36  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 35 36  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (476)
9064

>  <Formula> (476)
C36H41Cl2F3N6O2

>  <MolWeight> (476)
717.6509496

>  <Cat> (476)
E1157

>  <Name> (476)
Pan-RAS-IN-1

>  <Target> (476)
Ras

>  <Form> (476)
Free base

>  <CAS> (476)
1835283-94-7

>  <URL> (476)
http://www.selleckchem.com/products/pan-ras-in-1.html

$$$$

csChFnd80/04192410092D

 14 13  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  3  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
    4.8497    0.0000    0.0000 O   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    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
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.9670    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
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (477)
9094

>  <Formula> (477)
C8H10ClNO4

>  <MolWeight> (477)
219.6223

>  <Cat> (477)
E1257

>  <Name> (477)
(R,S)-3,5-DHPG Hydrochloride

>  <Synonyms> (477)
DHPG, Dihydroxy phenylglycine

>  <Target> (477)
GluR

>  <Form> (477)
Hydrochloride

>  <CAS> (477)
19641-83-9

>  <URL> (477)
https://www.selleckchem.com/products/-r-s--3-5-dhpg.html

$$$$

csChFnd80/04192410092D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  5  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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    0.0000    2.1001    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
    8.4872    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    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    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 C   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  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  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
 11 13  2  0  0  0  0
 12 14  2  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
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (478)
9096

>  <Formula> (478)
C8H4N4O6

>  <MolWeight> (478)
252.14056

>  <Cat> (478)
E1259

>  <Name> (478)
DNQX

>  <Synonyms> (478)
FG 9041

>  <Target> (478)
Calcium Channel,GluR

>  <Form> (478)
Free base

>  <CAS> (478)
2379-57-9

>  <URL> (478)
https://www.selleckchem.com/products/dnqx.html

$$$$

csChFnd80/04192410092D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4248    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    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
    8.4869    4.9000    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
   10.9119    7.7000    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
   12.1243    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    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
    4.8497    7.0000    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
    3.6372    7.7000    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
    3.6372    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    3.6372    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
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  8 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  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
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (479)
9101

>  <Formula> (479)
C20H13ClF2N4O4S

>  <MolWeight> (479)
478.8564264

>  <Cat> (479)
E2375

>  <Name> (479)
PI3K/mTOR Inhibitor-2

>  <Target> (479)
mTOR,PI3K

>  <Form> (479)
Free base

>  <CAS> (479)
1848242-58-9

>  <URL> (479)
https://www.selleckchem.com/products/pi3k-mtor-inhibitor-2.html

$$$$
Fasoracetam
csChFnd80/04192410092D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040    2.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7418    1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    3.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  1  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (480)
9838

>  <Formula> (480)
C10H16N2O2

>  <MolWeight> (480)
196.24624

>  <Cat> (480)
E1773

>  <Name> (480)
Fasoracetam (NS 105)

>  <Synonyms> (480)
NS 105

>  <Target> (480)
GluR

>  <Form> (480)
Free base

>  <CAS> (480)
110958-19-5

>  <URL> (480)
https://www.selleckchem.com/products/fasoracetam-ns-105.html

$$$$
1-[4-[Bis(4-chlorophenyl)methyl]-1-piperazinyl]-3-nitro-1,2-propanedione 2-oxime
csChFnd80/04192410092D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3357    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3357    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  3  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
 11 24  1  0  0  0  0
 12 30  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
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  CFW   7 B_NG_STER 3
M  END
>  <Mol_ID> (481)
9922

>  <Formula> (481)
C20H20Cl2N4O4

>  <MolWeight> (481)
451.3032

>  <Cat> (481)
E1375

>  <Name> (481)
JKE-1674

>  <Target> (481)
Peroxidases

>  <Form> (481)
free base

>  <CAS> (481)
2421119-60-8

>  <URL> (481)
https://www.selleckchem.com/products/jke-1674.html

$$$$
(Â±)-Ibotenic acid
csChFnd80/04192410092D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6673    5.1556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3336    5.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    7.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    1.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.2459    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  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6 11  2  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
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (482)
9930

>  <Formula> (482)
C5H6N2O4

>  <MolWeight> (482)
158.11214

>  <Cat> (482)
E1256

>  <Name> (482)
Ibotenic acid

>  <Synonyms> (482)
(RS)-Ibotenic acid; DL-Ibotenic acid

>  <Target> (482)
Others

>  <Form> (482)
free base

>  <CAS> (482)
2552-55-8

>  <URL> (482)
https://www.selleckchem.com/products/ibotenicacid.html

$$$$
N-Acetyl-L-tryptophyl-6-diazo-5-oxo-L-norleucine 1-methylethyl ester
csChFnd80/04192410092D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.0010    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    9.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.8510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   12.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   12.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   14.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.0810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6707    8.3109    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4958    2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    3.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (483)
9954

>  <Formula> (483)
C22H27N5O5

>  <MolWeight> (483)
441.48028

>  <Cat> (483)
E1203

>  <Name> (483)
Sirpiglenastat

>  <Synonyms> (483)
DRP-104

>  <Target> (483)
Glutaminase

>  <Form> (483)
Free base

>  <CAS> (483)
2079939-05-0

>  <URL> (483)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$
