untitled.cdx
csChFnd80/05221716292D

 65 71  0  0  0  0  0  0  0  0999 V2000
   -1.1481    3.4488   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    2.1310   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    1.2293    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    1.7269    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    3.1761    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    4.0242   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    5.5693   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    6.3488   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    7.8848   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    8.4510    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    7.7150   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    6.2359   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934    8.2821    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    9.9520   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.4808    0.0735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    5.7314   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    6.5909    0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880    5.6742    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    6.3762    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    7.6962    0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    8.4688   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    7.5744   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    8.3109    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    7.6132    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906    8.2769    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5727    9.5762   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468   10.3356   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    9.7355   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709   10.2900   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248    9.6431    0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8606   11.5052   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5222   10.6466   -0.0464 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1107    9.8048   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5033   11.6588    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4377   11.4384   -1.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2228    8.4785    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5788    7.8434    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6856    8.5919    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5268   10.0560   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3216   10.6195   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0021    7.9222    0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3193    8.5103   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4691    7.5361    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6261    9.8827    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0864   10.8082   -0.1791 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.7463   10.2182    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0082    9.3447    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    8.8929    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3798    9.3642    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0988   10.3395   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8489   10.7441   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3975    6.1062   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6464    5.4166   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8232    6.0369   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1159    5.3629   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0795    3.9560   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9446    3.3422    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6299    3.9791   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7459    6.0840    0.1673 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1276    5.2729    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4642    5.6177   -1.0368 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3824    5.6639    1.2186 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3051    3.9064    0.1583 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4983    5.7033    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5750    5.6416   -1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  3 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 38 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 37 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  2  0  0  0  0
 59 65  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C47H55ClF3N5O6S3

>  <MolWeight> (1)
974.6127096

>  <Item Name> (1)
ABT-263 (Navitoclax)

>  <Catalog Number> (1)
S1001

>  <Synonyms> (1)
N/A

>  <Target> (1)
Bcl-2

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/ABT-263.html

>  <CAS Number> (1)
923564-51-6

$$$$
Molecule
csChFnd80/05221716292D

 56 61  0  0  0  0  0  0  0  0999 V2000
    4.8299   -9.9888   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703  -11.3254   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980  -12.1173    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556  -11.4951    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122  -10.0546    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263   -9.3066    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -7.7860    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -7.1734   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197   -6.9968    0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791  -13.5181    0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006  -14.2245   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857  -15.7121   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059  -16.3479   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646  -15.6584    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111  -14.2188    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175  -17.8072    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340  -18.7924   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038  -20.1536   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257  -20.9763   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4345  -20.4378   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5803  -19.0071   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065  -18.2339   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112  -20.9852    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -7.6870   -0.0205 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3570   -6.5885   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186   -8.5235    1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178   -8.5907   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -7.1769   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7179   -6.4406   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7548   -5.1317   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4410   -4.4241    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981   -5.1262    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -3.0316    0.2793 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3900   -2.4031    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271   -2.4174    0.3765 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0531   -4.4352    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3750   -5.0793   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5563   -4.0323   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1408   -4.7088   -0.7547 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5833   -3.8006   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7542   -4.4376   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771   -3.7295    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9229   -2.4367    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6339   -1.7313    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5161   -2.3829    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6385   -6.4244    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8200   -7.2833    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8146   -8.6119    0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9689   -9.3689    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786   -9.3209    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692  -20.4930    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044  -21.3757    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675  -22.6939    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109  -23.2549    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704  -22.4485   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913  -23.7376    0.1118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 31 33  1  0  0  0  0
 30 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 23 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 23  1  0  0  0  0
 53 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C42H45ClN6O5S2

>  <MolWeight> (2)
813.4269

>  <Item Name> (2)
ABT-737

>  <Catalog Number> (2)
S1002

>  <Synonyms> (2)
N/A

>  <Target> (2)
Bcl-2

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/ABT-737.html

>  <CAS Number> (2)
852808-04-9

>  <ALogP> (2)
8.198

>  <HBA_Count> (2)
3

>  <HBD_Count> (2)
2

>  <Num_RotatableBonds> (2)
16

$$$$
untitled.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7896    2.0891    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.7611    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    0.0767    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.7903    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    2.8500   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    4.2404   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    4.2335   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.9385   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    2.9531   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    2.1667    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    4.0492   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    4.9258   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    4.4048   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    4.6185   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    3.8401    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5398    2.6141    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    4.5064   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2103    3.9320   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5228    2.6147   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9254    2.1968   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9043    3.0924   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5856    4.5057   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.9042   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6909    5.5180   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198    1.6450   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    5.4110   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C21H18FN5O

>  <MolWeight> (3)
375.3989232

>  <Item Name> (3)
Linifanib (ABT-869)

>  <Catalog Number> (3)
S1003

>  <Synonyms> (3)
AL-39324

>  <Target> (3)
PDGFR, VEGFR

>  <Form> (3)
Free Base

>  <URL> (3)
http://www.selleckchem.com/products/ABT-869.html

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

>  <ALogP> (3)
4.169

>  <HBA_Count> (3)
2

>  <HBD_Count> (3)
4

>  <Num_RotatableBonds> (3)
3

$$$$
ABT-888(Veliparib).cdx
csChFnd80/05221716292D

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

>  <Formula> (4)
C13H16N4O

>  <MolWeight> (4)
244.29234

>  <Item Name> (4)
ABT-888 (Veliparib)

>  <Catalog Number> (4)
S1004

>  <Synonyms> (4)
N/A

>  <Target> (4)
PARP

>  <Form> (4)
Free Base

>  <URL> (4)
http://www.selleckchem.com/products/ABT-888.html

>  <CAS Number> (4)
912444-00-9

>  <ALogP> (4)
0.986

>  <HBA_Count> (4)
2

>  <HBD_Count> (4)
3

>  <Num_RotatableBonds> (4)
2

>  <Name> (4)
ABT-888(Veliparib).cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (5)
C22H18N4OS

>  <MolWeight> (5)
386.46952

>  <Item Name> (5)
Axitinib

>  <Catalog Number> (5)
S1005

>  <Synonyms> (5)
AG 013736

>  <Target> (5)
VEGFR, PDGFR, c-Kit

>  <Form> (5)
Free Base

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

>  <CAS Number> (5)
319460-85-0

>  <ALogP> (5)
4.492

>  <HBA_Count> (5)
3

>  <HBD_Count> (5)
2

>  <Num_RotatableBonds> (5)
5

>  <Name> (5)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (6)
C27H32ClN5O5

>  <MolWeight> (6)
542.02648

>  <Item Name> (6)
Saracatinib (AZD0530)

>  <Catalog Number> (6)
S1006

>  <Synonyms> (6)
N/A

>  <Target> (6)
Src, Bcr-Abl

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/AZD0530.html

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

>  <ALogP> (6)
3.814

>  <HBA_Count> (6)
7

>  <HBD_Count> (6)
1

>  <Num_RotatableBonds> (6)
8

>  <Name> (6)
untitled.cdx

$$$$
azd6244.cdx
csChFnd80/05221716292D

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

>  <Formula> (7)
C17H15BrClFN4O3

>  <MolWeight> (7)
457.6814032

>  <Item Name> (7)
AZD6244 (Selumetinib)

>  <Catalog Number> (7)
S1008

>  <Synonyms> (7)
ARRY-142886

>  <Target> (7)
MEK

>  <Form> (7)
Free Base

>  <URL> (7)
http://www.selleckchem.com/products/AZD6244.html

>  <CAS Number> (7)
606143-52-6

>  <ALogP> (7)
3.234

>  <HBA_Count> (7)
3

>  <HBD_Count> (7)
3

>  <Num_RotatableBonds> (7)
6

>  <Name> (7)
azd6244.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (8)
C31H33N5O4

>  <MolWeight> (8)
539.62482

>  <Item Name> (8)
Nintedanib (BIBF 1120)

>  <Catalog Number> (8)
S1010

>  <Synonyms> (8)
N/A

>  <Target> (8)
VEGFR, PDGFR, FGFR

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/BIBF1120.html

>  <CAS Number> (8)
656247-17-5

>  <ALogP> (8)
2.965

>  <HBA_Count> (8)
4

>  <HBD_Count> (8)
2

>  <Num_RotatableBonds> (8)
8

>  <Name> (8)
untitled.cdx

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/05221716292D

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

>  <Formula> (9)
C26H29Cl2N5O3

>  <MolWeight> (9)
530.44616

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

>  <Catalog Number> (9)
S1014

>  <Synonyms> (9)
N/A

>  <Target> (9)
Src

>  <Form> (9)
Free Base

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

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

>  <ALogP> (9)
4.883

>  <HBA_Count> (9)
4

>  <HBD_Count> (9)
1

>  <Num_RotatableBonds> (9)
9

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

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (10)
C25H27FN4O3

>  <MolWeight> (10)
450.5052832

>  <Item Name> (10)
Cediranib (AZD2171)

>  <Catalog Number> (10)
S1017

>  <Synonyms> (10)
Recentin

>  <Target> (10)
VEGFR, Flt

>  <Form> (10)
Free Base

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

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

>  <ALogP> (10)
4.761

>  <HBA_Count> (10)
5

>  <HBD_Count> (10)
1

>  <Num_RotatableBonds> (10)
8

>  <Name> (10)
untitled.cdx

$$$$
CI1040.cdx
csChFnd80/05221716292D

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

>  <Formula> (11)
C17H14ClF2IN2O2

>  <MolWeight> (11)
478.6595364

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

>  <Catalog Number> (11)
S1020

>  <Synonyms> (11)
N/A

>  <Target> (11)
MEK

>  <Form> (11)
Free Base

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

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

>  <ALogP> (11)
4.907

>  <HBA_Count> (11)
2

>  <HBD_Count> (11)
2

>  <Num_RotatableBonds> (11)
6

>  <Name> (11)
CI1040.cdx

$$$$
Dasatinib.cdx
csChFnd80/05221716292D

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

>  <Formula> (12)
C22H26ClN7O2S

>  <MolWeight> (12)
488.00554

>  <Item Name> (12)
Dasatinib (BMS-354825)

>  <Catalog Number> (12)
S1021

>  <Synonyms> (12)
Sprycel

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

>  <Form> (12)
Free Base

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

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

>  <ALogP> (12)
3.439

>  <HBA_Count> (12)
4

>  <HBD_Count> (12)
3

>  <Num_RotatableBonds> (12)
7

>  <Name> (12)
Dasatinib.cdx

$$$$

csChFnd80/05221716292D

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

>  <Formula> (13)
C21H21FN6O

>  <MolWeight> (13)
392.4294432

>  <Item Name> (13)
Dovitinib (TKI-258, CHIR-258)

>  <Catalog Number> (13)
S1018

>  <Synonyms> (13)
CHIR-258

>  <Target> (13)
c-Kit, FGFR, Flt, VEGFR, PDGFR

>  <Form> (13)
Citrate

>  <URL> (13)
http://www.selleckchem.com/products/CHIR-258.html

>  <CAS Number> (13)
405169-16-6

>  <ALogP> (13)
1.781

>  <HBA_Count> (13)
2

>  <HBD_Count> (13)
3

>  <Num_RotatableBonds> (13)
2

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (14)
C22H24ClFN4O3

>  <MolWeight> (14)
446.9023632

>  <Item Name> (14)
Gefitinib (ZD1839)

>  <Catalog Number> (14)
S1025

>  <Synonyms> (14)
ZD-1839

>  <Target> (14)
EGFR

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/Gefitinib.html

>  <CAS Number> (14)
184475-35-2

>  <ALogP> (14)
4.203

>  <HBA_Count> (14)
5

>  <HBD_Count> (14)
1

>  <Num_RotatableBonds> (14)
8

>  <Name> (14)
untitled.cdx

$$$$
Imatinib Mesylate.cdx
csChFnd80/05221716292D

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

>  <Formula> (15)
C30H35N7O4S

>  <MolWeight> (15)
589.7084

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

>  <Catalog Number> (15)
S1026

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

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

>  <Form> (15)
Mesylate

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

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

>  <ALogP> (15)
3.806

>  <HBA_Count> (15)
4

>  <HBD_Count> (15)
2

>  <Num_RotatableBonds> (15)
7

>  <Name> (15)
Imatinib Mesylate.cdx

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/05221716292D

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

>  <Formula> (16)
C43H42ClFN4O10S3

>  <MolWeight> (16)
925.4607832

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

>  <Catalog Number> (16)
S1028

>  <Synonyms> (16)
GW-57201

>  <Target> (16)
EGFR, HER2

>  <Form> (16)
Ditosylat

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

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

>  <ALogP> (16)
9.339

>  <HBA_Count> (16)
6

>  <HBD_Count> (16)
2

>  <Num_RotatableBonds> (16)
13

>  <Name> (16)
Lapatinib Ditosylate.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (17)
C13H13N3O3

>  <MolWeight> (17)
259.26062

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

>  <Catalog Number> (17)
S1029

>  <Synonyms> (17)
CC-5013

>  <Target> (17)
TNF-alpha

>  <Form> (17)
Free Base

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

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

>  <ALogP> (17)
-0.515

>  <HBA_Count> (17)
3

>  <HBD_Count> (17)
2

>  <Num_RotatableBonds> (17)
1

>  <Name> (17)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (18)
C21H23N3O2

>  <MolWeight> (18)
349.42622

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

>  <Catalog Number> (18)
S1030

>  <Synonyms> (18)
N/A

>  <Target> (18)
HDAC

>  <Form> (18)
Free Base

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

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

>  <ALogP> (18)
3.194

>  <HBA_Count> (18)
1

>  <HBD_Count> (18)
3

>  <Num_RotatableBonds> (18)
7

>  <Name> (18)
untitled.cdx

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/05221716292D

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

>  <Formula> (19)
C22H29N5O9P2

>  <MolWeight> (19)
569.441282

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

>  <Catalog Number> (19)
S1032

>  <Synonyms> (19)
AMG-706

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

>  <Form> (19)
Diphosphate

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

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

>  <ALogP> (19)
1.783

>  <HBA_Count> (19)
3

>  <HBD_Count> (19)
3

>  <Num_RotatableBonds> (19)
5

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

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
529.5157896

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

>  <Catalog Number> (20)
S1033

>  <Synonyms> (20)
Tasigna

>  <Target> (20)
Bcr-Abl

>  <Form> (20)
Free Base

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

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

>  <ALogP> (20)
5.084

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
7

>  <Name> (20)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (21)
C21H24ClN7O2S

>  <MolWeight> (21)
473.97896

>  <Item Name> (21)
Pazopanib HCl

>  <Catalog Number> (21)
S1035

>  <Synonyms> (21)
GW786034

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

>  <Form> (21)
Hydrochloride

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

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

>  <ALogP> (21)
4.123

>  <HBA_Count> (21)
5

>  <HBD_Count> (21)
2

>  <Num_RotatableBonds> (21)
5

>  <Name> (21)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (22)
C16H14F3IN2O4

>  <MolWeight> (22)
482.1930396

>  <Item Name> (22)
PD0325901

>  <Catalog Number> (22)
S1036

>  <Synonyms> (22)
N/A

>  <Target> (22)
MEK

>  <Form> (22)
Free Base

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

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

>  <ALogP> (22)
2.578

>  <HBA_Count> (22)
2

>  <HBD_Count> (22)
4

>  <Num_RotatableBonds> (22)
7

>  <Name> (22)
untitled.cdx

$$$$
1.cdx
csChFnd80/05221716292D

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

>  <Formula> (23)
C19H16N4O3

>  <MolWeight> (23)
348.35534

>  <Item Name> (23)
PI-103

>  <Catalog Number> (23)
S1038

>  <Synonyms> (23)
N/A

>  <Target> (23)
DNA-PK, PI3K, mTOR

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (23)
371935-74-9

>  <ALogP> (23)
2.798

>  <HBA_Count> (23)
5

>  <HBD_Count> (23)
1

>  <Num_RotatableBonds> (23)
2

>  <Name> (23)
1.cdx

$$$$
S7448.cdx
csChFnd80/05221716292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3422    1.9652    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    3.9930    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  1  0  0  0
  4  5  2  0  0  0  0
  1  6  1  6  0  0  0
  6  7  2  0  0  0  0
  1  8  1  6  0  0  0
  1  9  1  1  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
A   14
;
M  END
>  <Mol_ID> (24)
25

>  <Formula> (24)
C5H6ClNO5RRu

>  <MolWeight> (24)
296.62784

>  <Item Name> (24)
CORM-3

>  <Catalog Number> (24)
S7448

>  <Synonyms> (24)
N/A

>  <Target> (24)
Immunology & Inflammation related

>  <Form> (24)
Complex

>  <URL> (24)
http://www.selleckchem.com/products/corm-3.html

>  <CAS Number> (24)
475473-26-8

>  <ALogP> (24)
-0.104

>  <HBA_Count> (24)
5

>  <HBD_Count> (24)
1

>  <Num_RotatableBonds> (24)
3

>  <Name> (24)
S7448.cdx

$$$$
RAPAMYCIN.cdx
csChFnd80/05221716292D

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

>  <Formula> (25)
C51H79NO13

>  <MolWeight> (25)
914.17186

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

>  <Catalog Number> (25)
S1039

>  <Synonyms> (25)
N/A

>  <Target> (25)
mTOR

>  <Form> (25)
Free Base

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

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

>  <ALogP> (25)
6.295

>  <HBA_Count> (25)
10

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
6

>  <Name> (25)
RAPAMYCIN.cdx

$$$$

csChFnd80/05221716292D

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

>  <Formula> (26)
C28H24ClF3N4O6S

>  <MolWeight> (26)
637.0265696

>  <Item Name> (26)
Sorafenib Tosylate

>  <Catalog Number> (26)
S1040

>  <Synonyms> (26)
Bay 43-9006

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

>  <Form> (26)
Tosylate

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

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

>  <ALogP> (26)
5.824

>  <HBA_Count> (26)
4

>  <HBD_Count> (26)
3

>  <Num_RotatableBonds> (26)
7

$$$$
Trichostatin A.cdx
csChFnd80/05221716292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (27)
29

>  <Formula> (27)
C17H22N2O3

>  <MolWeight> (27)
302.36818

>  <Item Name> (27)
Trichostatin A (TSA)

>  <Catalog Number> (27)
S1045

>  <Synonyms> (27)
TSA

>  <Target> (27)
HDAC

>  <Form> (27)
Free Base

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

>  <CAS Number> (27)
58880-19-6

>  <ALogP> (27)
2.772

>  <HBA_Count> (27)
2

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
6

>  <Name> (27)
Trichostatin A.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (28)
C22H24BrFN4O2

>  <MolWeight> (28)
475.3539632

>  <Item Name> (28)
Vandetanib (ZD6474)

>  <Catalog Number> (28)
S1046

>  <Synonyms> (28)
ZD6474

>  <Target> (28)
VEGFR

>  <Form> (28)
Free Base

>  <URL> (28)
http://www.selleckchem.com/products/Vandetanib.html

>  <CAS Number> (28)
443913-73-3

>  <ALogP> (28)
5.087

>  <HBA_Count> (28)
4

>  <HBD_Count> (28)
1

>  <Num_RotatableBonds> (28)
6

>  <Name> (28)
untitled.cdx

$$$$
vorinostat.cdx
csChFnd80/05221716292D

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

>  <Formula> (29)
C14H20N2O3

>  <MolWeight> (29)
264.3202

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

>  <Catalog Number> (29)
S1047

>  <Synonyms> (29)
Zolinza, MK-0683

>  <Target> (29)
HDAC

>  <Form> (29)
Free Base

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

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

>  <ALogP> (29)
2.005

>  <HBA_Count> (29)
2

>  <HBD_Count> (29)
2

>  <Num_RotatableBonds> (29)
8

>  <Name> (29)
vorinostat.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (30)
C23H28N8OS

>  <MolWeight> (30)
464.58642

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

>  <Catalog Number> (30)
S1048

>  <Synonyms> (30)
N/A

>  <Target> (30)
Aurora Kinase

>  <Form> (30)
Free Base

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

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

>  <ALogP> (30)
4.445

>  <HBA_Count> (30)
4

>  <HBD_Count> (30)
3

>  <Num_RotatableBonds> (30)
7

>  <Name> (30)
untitled.cdx

$$$$
Y-27632 2HCL.cdx
csChFnd80/05221716292D

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

>  <Formula> (31)
C14H23Cl2N3O

>  <MolWeight> (31)
320.25792

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

>  <Catalog Number> (31)
S1049

>  <Synonyms> (31)
N/A

>  <Target> (31)
ROCK

>  <Form> (31)
Dihydrochloride

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

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

>  <ALogP> (31)
1.871

>  <HBA_Count> (31)
2

>  <HBD_Count> (31)
2

>  <Num_RotatableBonds> (31)
3

>  <Name> (31)
Y-27632 2HCL.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (32)
C19H20N4O2S2

>  <MolWeight> (32)
400.5177

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

>  <Catalog Number> (32)
S1052

>  <Synonyms> (32)
STA-4783

>  <Target> (32)
HSP

>  <Form> (32)
Free Base

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

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

>  <ALogP> (32)
2.885

>  <HBA_Count> (32)
2

>  <HBD_Count> (32)
2

>  <Num_RotatableBonds> (32)
8

>  <Name> (32)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (33)
C21H20N4O3

>  <MolWeight> (33)
376.4085

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

>  <Catalog Number> (33)
S1053

>  <Synonyms> (33)
SNDX-275

>  <Target> (33)
HDAC

>  <Form> (33)
Free Base

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

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

>  <ALogP> (33)
2.071

>  <HBA_Count> (33)
4

>  <HBD_Count> (33)
3

>  <Num_RotatableBonds> (33)
7

>  <Name> (33)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (34)
C32H29N5O2

>  <MolWeight> (34)
515.60496

>  <Item Name> (34)
Enzastaurin (LY317615)

>  <Catalog Number> (34)
S1055

>  <Synonyms> (34)
N/A

>  <Target> (34)
PKC

>  <Form> (34)
Free Base

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

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

>  <ALogP> (34)
4.32

>  <HBA_Count> (34)
3

>  <HBD_Count> (34)
1

>  <Num_RotatableBonds> (34)
5

>  <Name> (34)
untitled.cdx

$$$$
AZD2281.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.8867    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (35)
38

>  <Formula> (35)
C24H23FN4O3

>  <MolWeight> (35)
434.4628232

>  <Item Name> (35)
Olaparib (AZD2281, Ku-0059436)

>  <Catalog Number> (35)
S1060

>  <Synonyms> (35)
KU-0059436

>  <Target> (35)
PARP

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

>  <CAS Number> (35)
763113-22-0

>  <ALogP> (35)
2.127

>  <HBA_Count> (35)
4

>  <HBD_Count> (35)
1

>  <Num_RotatableBonds> (35)
4

>  <Name> (35)
AZD2281.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (36)
C28H30N6OS

>  <MolWeight> (36)
498.6424

>  <Item Name> (36)
Masitinib (AB1010)

>  <Catalog Number> (36)
S1064

>  <Synonyms> (36)
N/A

>  <Target> (36)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

>  <CAS Number> (36)
790299-79-5

>  <ALogP> (36)
4.475

>  <HBA_Count> (36)
3

>  <HBD_Count> (36)
2

>  <Num_RotatableBonds> (36)
7

>  <Name> (36)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.0723    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    2.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4972    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4972    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    5.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9681    7.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    7.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    7.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    7.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    5.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    7.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    5.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   11.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516   12.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   11.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    4.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    1.2431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (37)
41

>  <Formula> (37)
C23H27N7O3S2

>  <MolWeight> (37)
513.63558

>  <Item Name> (37)
GDC-0941

>  <Catalog Number> (37)
S1065

>  <Synonyms> (37)
N/A

>  <Target> (37)
PI3K

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/GDC-0941.html

>  <CAS Number> (37)
957054-30-7

>  <ALogP> (37)
2.153

>  <HBA_Count> (37)
6

>  <HBD_Count> (37)
1

>  <Num_RotatableBonds> (37)
5

>  <Name> (37)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.1611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3896    3.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    1.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 13  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (38)
42

>  <Formula> (38)
C22H16N4O3

>  <MolWeight> (38)
384.38744

>  <Item Name> (38)
SB 431542

>  <Catalog Number> (38)
S1067

>  <Synonyms> (38)
N/A

>  <Target> (38)
TGF-beta/Smad

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/SB-431542.html

>  <CAS Number> (38)
301836-41-9

>  <ALogP> (38)
3.447

>  <HBA_Count> (38)
5

>  <HBD_Count> (38)
2

>  <Num_RotatableBonds> (38)
4

>  <Name> (38)
untitled.cdx

$$$$
NVP-AUY922 .cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121    9.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   10.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    5.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5069    6.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4225    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    4.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (39)
43

>  <Formula> (39)
C26H31N3O5

>  <MolWeight> (39)
465.54144

>  <Item Name> (39)
AUY922 (NVP-AUY922)

>  <Catalog Number> (39)
S1069

>  <Synonyms> (39)
N/A

>  <Target> (39)
HSP

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/NVP-AUY922.html

>  <CAS Number> (39)
747412-49-3

>  <ALogP> (39)
4.069

>  <HBA_Count> (39)
4

>  <HBD_Count> (39)
3

>  <Num_RotatableBonds> (39)
7

>  <Name> (39)
NVP-AUY922 .cdx

$$$$
1.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    5.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    6.9229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    6.4205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (40)
44

>  <Formula> (40)
C19H21F2N7O2

>  <MolWeight> (40)
417.4125464

>  <Item Name> (40)
ZSTK474

>  <Catalog Number> (40)
S1072

>  <Synonyms> (40)
N/A

>  <Target> (40)
PI3K

>  <Form> (40)
Free Base

>  <URL> (40)
http://www.selleckchem.com/products/ZSTK474.html

>  <CAS Number> (40)
475110-96-4

>  <ALogP> (40)
3.366

>  <HBA_Count> (40)
6

>  <HBD_Count> (40)
0

>  <Num_RotatableBonds> (40)
4

>  <Name> (40)
1.cdx

$$$$
1.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    6.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    7.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    7.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    6.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    7.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    8.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    4.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    2.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  9 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (41)
45

>  <Formula> (41)
C19H12Cl2N2O2

>  <MolWeight> (41)
371.21678

>  <Item Name> (41)
SB 216763

>  <Catalog Number> (41)
S1075

>  <Synonyms> (41)
N/A

>  <Target> (41)
GSK-3

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/SB-216763.html

>  <CAS Number> (41)
280744-09-4

>  <ALogP> (41)
4.391

>  <HBA_Count> (41)
2

>  <HBD_Count> (41)
1

>  <Num_RotatableBonds> (41)
2

>  <Name> (41)
1.cdx

$$$$
SB203580.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.3750    7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    3.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113    4.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8265    3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7835    5.2463    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.6035    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3509    6.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (42)
46

>  <Formula> (42)
C21H16FN3OS

>  <MolWeight> (42)
377.4346432

>  <Item Name> (42)
SB 203580

>  <Catalog Number> (42)
S1076

>  <Synonyms> (42)
N/A

>  <Target> (42)
p38 MAPK

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/SB-203580.html

>  <CAS Number> (42)
152121-47-6

>  <ALogP> (42)
3.883

>  <HBA_Count> (42)
3

>  <HBD_Count> (42)
1

>  <Num_RotatableBonds> (42)
4

>  <Name> (42)
SB203580.cdx

$$$$
1.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (43)
47

>  <Formula> (43)
C20H14FN3O

>  <MolWeight> (43)
331.3430632

>  <Item Name> (43)
SB202190 (FHPI)

>  <Catalog Number> (43)
S1077

>  <Synonyms> (43)
N/A

>  <Target> (43)
p38 MAPK

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/SB-202190.html

>  <CAS Number> (43)
152121-30-7

>  <ALogP> (43)
4.211

>  <HBA_Count> (43)
2

>  <HBD_Count> (43)
2

>  <Num_RotatableBonds> (43)
3

>  <Name> (43)
1.cdx

$$$$

csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2170  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -30.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -27.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -25.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -25.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590  -27.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1186  -28.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880  -29.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803  -29.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539  -28.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -26.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -23.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8501  -23.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024  -23.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647  -22.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124  -21.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7432  -22.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 17 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (44)
48

>  <Formula> (44)
C25H23Cl2N5O

>  <MolWeight> (44)
480.38902

>  <Item Name> (44)
MK-2206 dihydrochloride

>  <Catalog Number> (44)
S1078

>  <Synonyms> (44)
N/A

>  <Target> (44)
Akt

>  <Form> (44)
Dihydrochloride

>  <URL> (44)
http://www.selleckchem.com/products/MK-2206.html

>  <CAS Number> (44)
1032350-13-2

>  <ALogP> (44)
4.183

>  <HBA_Count> (44)
3

>  <HBD_Count> (44)
2

>  <Num_RotatableBonds> (44)
3

$$$$
untitled.cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8099    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7717    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0627    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8503    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3373    2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4831    4.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4660    2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7621    4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9084    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7758    7.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    6.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3505    5.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9216    8.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (45)
49

>  <Formula> (45)
C28H30ClN5O4S

>  <MolWeight> (45)
568.0869

>  <Item Name> (45)
SU11274

>  <Catalog Number> (45)
S1080

>  <Synonyms> (45)
PKI-SU11274

>  <Target> (45)
c-Met

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (45)
658084-23-2

>  <ALogP> (45)
3.477

>  <HBA_Count> (45)
4

>  <HBD_Count> (45)
2

>  <Num_RotatableBonds> (45)
5

>  <Name> (45)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.4051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (46)
50

>  <Formula> (46)
C19H14Cl2N2O3S

>  <MolWeight> (46)
421.29706

>  <Item Name> (46)
Vismodegib (GDC-0449)

>  <Catalog Number> (46)
S1082

>  <Synonyms> (46)
N/A

>  <Target> (46)
Hedgehog, P-gp

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (46)
879085-55-9

>  <ALogP> (46)
4.265

>  <HBA_Count> (46)
4

>  <HBD_Count> (46)
1

>  <Num_RotatableBonds> (46)
4

>  <Name> (46)
untitled.cdx

$$$$
Brivanib.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.5544    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7585    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7585    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (47)
51

>  <Formula> (47)
C19H19FN4O3

>  <MolWeight> (47)
370.3775632

>  <Item Name> (47)
Brivanib (BMS-540215)

>  <Catalog Number> (47)
S1084

>  <Synonyms> (47)
N/A

>  <Target> (47)
VEGFR, FGFR

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
649735-46-6

>  <ALogP> (47)
3.481

>  <HBA_Count> (47)
4

>  <HBD_Count> (47)
2

>  <Num_RotatableBonds> (47)
5

>  <Name> (47)
Brivanib.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  2  0  0  0  0
M  END
>  <Mol_ID> (48)
52

>  <Formula> (48)
C15H14N2O4S

>  <MolWeight> (48)
318.34766

>  <Item Name> (48)
Belinostat (PXD101)

>  <Catalog Number> (48)
S1085

>  <Synonyms> (48)
N/A

>  <Target> (48)
HDAC

>  <Form> (48)
Free Base

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

>  <CAS Number> (48)
414864-00-9

>  <ALogP> (48)
1.8

>  <HBA_Count> (48)
3

>  <HBD_Count> (48)
2

>  <Num_RotatableBonds> (48)
5

>  <Name> (48)
untitled.cdx

$$$$
BSI-201.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (49)
53

>  <Formula> (49)
C7H5IN2O3

>  <MolWeight> (49)
292.03067

>  <Item Name> (49)
Iniparib (BSI-201)

>  <Catalog Number> (49)
S1087

>  <Synonyms> (49)
SAR240550

>  <Target> (49)
PARP

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/BSI-201.html

>  <CAS Number> (49)
160003-66-7

>  <ALogP> (49)
1.304

>  <HBA_Count> (49)
1

>  <HBD_Count> (49)
1

>  <Num_RotatableBonds> (49)
2

>  <Name> (49)
BSI-201.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    6.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    3.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9550    7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    7.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0477    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (50)
54

>  <Formula> (50)
C21H23N3O5

>  <MolWeight> (50)
397.42442

>  <Item Name> (50)
PCI-24781 (Abexinostat)

>  <Catalog Number> (50)
S1090

>  <Synonyms> (50)
CRA-02478

>  <Target> (50)
HDAC

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/PCI-24781.html

>  <CAS Number> (50)
783355-60-2

>  <ALogP> (50)
2.353

>  <HBA_Count> (50)
4

>  <HBD_Count> (50)
2

>  <Num_RotatableBonds> (50)
8

>  <Name> (50)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (51)
55

>  <Formula> (51)
C21H17NO3S2

>  <MolWeight> (51)
395.49458

>  <Item Name> (51)
KU-55933 (ATM Kinase Inhibitor)

>  <Catalog Number> (51)
S1092

>  <Synonyms> (51)
N/A

>  <Target> (51)
ATM

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/KU-55933.html

>  <CAS Number> (51)
587871-26-9

>  <ALogP> (51)
4.393

>  <HBA_Count> (51)
3

>  <HBD_Count> (51)
0

>  <Num_RotatableBonds> (51)
2

>  <Name> (51)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

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

>  <Formula> (52)
C44H47F2N9O5S

>  <MolWeight> (52)
851.9630864

>  <Item Name> (52)
GSK1904529A

>  <Catalog Number> (52)
S1093

>  <Synonyms> (52)
N/A

>  <Target> (52)
IGF-1R

>  <Form> (52)
Free Base

>  <URL> (52)
http://www.selleckchem.com/products/GSK1904529A.html

>  <CAS Number> (52)
1089283-49-7

>  <ALogP> (52)
6.571

>  <HBA_Count> (52)
8

>  <HBD_Count> (52)
2

>  <Num_RotatableBonds> (52)
12

>  <Name> (52)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.4248    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4477    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7869    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1033    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0803    5.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7411    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3789    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138    2.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    2.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    4.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    2.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    5.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    5.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (53)
57

>  <Formula> (53)
C19H16N8O

>  <MolWeight> (53)
372.38334

>  <Item Name> (53)
PF-04217903

>  <Catalog Number> (53)
S1094

>  <Synonyms> (53)
N/A

>  <Target> (53)
c-Met

>  <Form> (53)
Free Base

>  <URL> (53)
http://www.selleckchem.com/products/PF-04217903.html

>  <CAS Number> (53)
956905-27-4

>  <ALogP> (53)
1.561

>  <HBA_Count> (53)
6

>  <HBD_Count> (53)
1

>  <Num_RotatableBonds> (53)
5

>  <Name> (53)
untitled.cdx

$$$$
LAQ824.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    7.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7275    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5295    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5927    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
M  END
>  <Mol_ID> (54)
58

>  <Formula> (54)
C22H25N3O3

>  <MolWeight> (54)
379.4522

>  <Item Name> (54)
LAQ824 (Dacinostat)

>  <Catalog Number> (54)
S1095

>  <Synonyms> (54)
N/A

>  <Target> (54)
HDAC

>  <Form> (54)
Free Base

>  <URL> (54)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

>  <CAS Number> (54)
404951-53-7

>  <ALogP> (54)
3.045

>  <HBA_Count> (54)
1

>  <HBD_Count> (54)
3

>  <Num_RotatableBonds> (54)
9

>  <Name> (54)
LAQ824.cdx

$$$$

csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.5109   -8.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1384   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329  -10.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393  -10.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7301  -10.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493  -10.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -8.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -3.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -6.4255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4773   -6.9060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1250   -7.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1150   -5.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8296   -6.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8397   -8.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (55)
59

>  <Formula> (55)
C19H21FN3O5P

>  <MolWeight> (55)
421.3593042

>  <Item Name> (55)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Catalog Number> (55)
S1098

>  <Synonyms> (55)
AG-014447

>  <Target> (55)
PARP

>  <Form> (55)
Phosphate

>  <URL> (55)
http://www.selleckchem.com/products/AG-014699.html

>  <CAS Number> (55)
459868-92-9

>  <ALogP> (55)
2.49

>  <HBA_Count> (55)
1

>  <HBD_Count> (55)
3

>  <Num_RotatableBonds> (55)
3

$$$$
1.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    5.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    7.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    3.2661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    2.1888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    7.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    9.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    9.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    8.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   10.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   11.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094   14.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   14.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   13.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   15.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   16.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185   14.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (56)
60

>  <Formula> (56)
C25H15ClF2N4O2

>  <MolWeight> (56)
476.8620064

>  <Item Name> (56)
MLN8054

>  <Catalog Number> (56)
S1100

>  <Synonyms> (56)
N/A

>  <Target> (56)
Aurora Kinase

>  <Form> (56)
Free Base

>  <URL> (56)
http://www.selleckchem.com/products/MLN8054.html

>  <CAS Number> (56)
869363-13-3

>  <ALogP> (56)
6.192

>  <HBA_Count> (56)
4

>  <HBD_Count> (56)
1

>  <Num_RotatableBonds> (56)
4

>  <Name> (56)
1.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
   12.8537    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8537    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2785    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2785    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7034    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7034    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    8.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3323   11.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4921    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0921    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (57)
61

>  <Formula> (57)
C20H17Cl3N4

>  <MolWeight> (57)
419.73478

>  <Item Name> (57)
Vatalanib (PTK787) 2HCl

>  <Catalog Number> (57)
S1101

>  <Synonyms> (57)
ZK222584

>  <Target> (57)
VEGFR, c-Kit, Flt

>  <Form> (57)
Dihydrochloride

>  <URL> (57)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (57)
212141-51-0

>  <ALogP> (57)
5.469

>  <HBA_Count> (57)
3

>  <HBD_Count> (57)
1

>  <Num_RotatableBonds> (57)
4

>  <Name> (57)
untitled.cdx

$$$$
zm447439.cdx
csChFnd80/05221716292D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    6.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   10.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (58)
62

>  <Formula> (58)
C29H31N5O4

>  <MolWeight> (58)
513.58754

>  <Item Name> (58)
ZM-447439

>  <Catalog Number> (58)
S1103

>  <Synonyms> (58)
N/A

>  <Target> (58)
Aurora Kinase

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/ZM-447439.html

>  <CAS Number> (58)
331771-20-1

>  <ALogP> (58)
4.118

>  <HBA_Count> (58)
6

>  <HBD_Count> (58)
2

>  <Num_RotatableBonds> (58)
10

>  <Name> (58)
zm447439.cdx

$$$$
GDC-0879.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.3879    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2552    5.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6668    5.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9763    5.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    3.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    6.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    5.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    4.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 17  1  0  0  0  0
  2  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (59)
64

>  <Formula> (59)
C19H18N4O2

>  <MolWeight> (59)
334.37182

>  <Item Name> (59)
GDC-0879

>  <Catalog Number> (59)
S1104

>  <Synonyms> (59)
N/A

>  <Target> (59)
Raf

>  <Form> (59)
Free Base

>  <URL> (59)
http://www.selleckchem.com/products/GDC-0879.html

>  <CAS Number> (59)
905281-76-7

>  <ALogP> (59)
2.387

>  <HBA_Count> (59)
3

>  <HBD_Count> (59)
1

>  <Num_RotatableBonds> (59)
4

>  <Name> (59)
GDC-0879.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (60)
65

>  <Formula> (60)
C19H17NO3

>  <MolWeight> (60)
307.34318

>  <Item Name> (60)
LY294002

>  <Catalog Number> (60)
S1105

>  <Synonyms> (60)
N/A

>  <Target> (60)
PI3K

>  <Form> (60)
Free Base

>  <URL> (60)
http://www.selleckchem.com/products/LY294002.html

>  <CAS Number> (60)
154447-36-6

>  <ALogP> (60)
3.342

>  <HBA_Count> (60)
3

>  <HBD_Count> (60)
0

>  <Num_RotatableBonds> (60)
2

>  <Name> (60)
untitled.cdx

$$$$
OSU 03012.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.8530    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143    5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143    6.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    6.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018    5.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941    5.0764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    3.8304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    6.6150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    7.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    8.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    9.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    9.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    7.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   10.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    9.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   10.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    8.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (61)
66

>  <Formula> (61)
C26H19F3N4O

>  <MolWeight> (61)
460.4504696

>  <Item Name> (61)
OSU-03012 (AR-12)

>  <Catalog Number> (61)
S1106

>  <Synonyms> (61)
AR-12

>  <Target> (61)
PDK-1

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/OSU-03012.html

>  <CAS Number> (61)
742112-33-0

>  <ALogP> (61)
5.212

>  <HBA_Count> (61)
2

>  <HBD_Count> (61)
2

>  <Num_RotatableBonds> (61)
5

>  <Name> (61)
OSU 03012.cdx

$$$$
U0126-EtOH.cdx
csChFnd80/05221716292D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    8.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    9.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    8.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    7.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    6.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    7.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    5.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    6.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586    3.2153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    3.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    1.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0088    5.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    6.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    5.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
  4 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (62)
67

>  <Formula> (62)
C20H22N6OS2

>  <MolWeight> (62)
426.55828

>  <Item Name> (62)
U0126-EtOH

>  <Catalog Number> (62)
S1102

>  <Synonyms> (62)
N/A

>  <Target> (62)
MEK

>  <Form> (62)
Ethanolate

>  <URL> (62)
http://www.selleckchem.com/products/U0126.html

>  <CAS Number> (62)
1173097-76-1

>  <ALogP> (62)
2.169

>  <HBA_Count> (62)
0

>  <HBD_Count> (62)
5

>  <Num_RotatableBonds> (62)
5

>  <Name> (62)
U0126-EtOH.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
   15.2285    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2285    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    5.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    8.0839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8121    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    9.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121   10.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039    8.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121    5.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    9.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    9.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881    8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    7.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   10.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   10.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    8.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    7.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988    6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    5.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (63)
68

>  <Formula> (63)
C26H30N6O3

>  <MolWeight> (63)
474.5548

>  <Item Name> (63)
Danusertib (PHA-739358)

>  <Catalog Number> (63)
S1107

>  <Synonyms> (63)
N/A

>  <Target> (63)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (63)
Free Base

>  <URL> (63)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

>  <CAS Number> (63)
827318-97-8

>  <ALogP> (63)
2.337

>  <HBA_Count> (63)
4

>  <HBD_Count> (63)
2

>  <Num_RotatableBonds> (63)
6

>  <Name> (63)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1487    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7343    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5995    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  9 19  1  0  0  0  0
 19  8  2  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 30 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <Mol_ID> (64)
70

>  <Formula> (64)
C28H39N7O3

>  <MolWeight> (64)
521.65436

>  <Item Name> (64)
BI 2536

>  <Catalog Number> (64)
S1109

>  <Synonyms> (64)
N/A

>  <Target> (64)
PLK

>  <Form> (64)
Free Base

>  <URL> (64)
http://www.selleckchem.com/products/BI-2536.html

>  <CAS Number> (64)
755038-02-9

>  <ALogP> (64)
3.548

>  <HBA_Count> (64)
5

>  <HBD_Count> (64)
2

>  <Num_RotatableBonds> (64)
7

>  <Name> (64)
untitled.cdx

$$$$
LY315920.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.6167    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    3.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    6.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    6.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    5.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    7.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    5.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    7.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    8.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396    3.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9428    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715    2.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    4.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (65)
71

>  <Formula> (65)
C21H20N2O5

>  <MolWeight> (65)
380.3939

>  <Item Name> (65)
Varespladib (LY315920)

>  <Catalog Number> (65)
S1110

>  <Synonyms> (65)
LY-333013

>  <Target> (65)
Phospholipase

>  <Form> (65)
Free Base

>  <URL> (65)
http://www.selleckchem.com/products/LY315920(Varespladib).html

>  <CAS Number> (65)
172732-68-2

>  <ALogP> (65)
3.078

>  <HBA_Count> (65)
4

>  <HBD_Count> (65)
1

>  <Num_RotatableBonds> (65)
8

>  <Name> (65)
LY315920.cdx

$$$$
1.cdx
csChFnd80/05221716292D

 46 51  0  0  0  0  0  0  0  0999 V2000
   22.9647    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9647    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1772    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3896    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3896    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1772    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5978    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7565    9.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3400    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6400   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278    9.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 27  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
M  END
>  <Mol_ID> (66)
72

>  <Formula> (66)
C34H34F2N4O6

>  <MolWeight> (66)
632.6537664

>  <Item Name> (66)
Foretinib (GSK1363089, XL880)

>  <Catalog Number> (66)
S1111

>  <Synonyms> (66)
N/A

>  <Target> (66)
c-Met, VEGFR

>  <Form> (66)
Free Base

>  <URL> (66)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

>  <CAS Number> (66)
849217-64-7

>  <ALogP> (66)
4.437

>  <HBA_Count> (66)
7

>  <HBD_Count> (66)
2

>  <Num_RotatableBonds> (66)
12

>  <Name> (66)
1.cdx

$$$$
SGX-523 .cdx
csChFnd80/05221716292D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.9555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    7.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    5.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (67)
73

>  <Formula> (67)
C18H13N7S

>  <MolWeight> (67)
359.40772

>  <Item Name> (67)
SGX-523

>  <Catalog Number> (67)
S1112

>  <Synonyms> (67)
N/A

>  <Target> (67)
c-Met

>  <Form> (67)
Free Base

>  <URL> (67)
http://www.selleckchem.com/products/SGX-523.html

>  <CAS Number> (67)
1022150-57-7

>  <ALogP> (67)
3.58

>  <HBA_Count> (67)
5

>  <HBD_Count> (67)
0

>  <Num_RotatableBonds> (67)
3

>  <Name> (67)
SGX-523 .cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.3506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.6530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    7.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    5.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (68)
74

>  <Formula> (68)
C19H13F2N7

>  <MolWeight> (68)
377.3502264

>  <Item Name> (68)
JNJ-38877605

>  <Catalog Number> (68)
S1114

>  <Synonyms> (68)
N/A

>  <Target> (68)
c-Met

>  <Form> (68)
Free Base

>  <URL> (68)
http://www.selleckchem.com/products/JNJ-38877605.html

>  <CAS Number> (68)
943540-75-8

>  <ALogP> (68)
3.052

>  <HBA_Count> (68)
5

>  <HBD_Count> (68)
0

>  <Num_RotatableBonds> (68)
3

>  <Name> (68)
untitled.cdx

$$$$
Everolimus.cdx
csChFnd80/05221716292D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.9726   19.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   20.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   17.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   16.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   15.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5243   14.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1093   13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   13.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3124   14.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   15.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   14.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   15.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   11.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   11.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0672   10.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2913   12.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    8.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    6.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    8.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1474   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   10.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    8.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    7.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    6.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    5.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    4.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9974    6.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    3.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5753    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    2.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7858    3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    4.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    2.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8492    1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   10.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228    9.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   10.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3003    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6897    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8565    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1099    1.8469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5010    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    4.1196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1428    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626    6.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4701    6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975   10.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648   12.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012    8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    7.9324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7546    5.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573    5.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    8.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240    7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  5  4  1  6  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 29 36  1  1  0  0  0
 31 37  1  1  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  6  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  2  0  0  0  0
 47 61  1  0  0  0  0
 47 62  1  6  0  0  0
 61 63  2  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  6  0  0  0
 65 66  1  0  0  0  0
 64 67  1  1  0  0  0
 64 63  1  0  0  0  0
 56 54  1  0  0  0  0
 63 68  1  0  0  0  0
M  END
>  <Mol_ID> (69)
75

>  <Formula> (69)
C53H83NO14

>  <MolWeight> (69)
958.22442

>  <Item Name> (69)
Everolimus (RAD001)

>  <Catalog Number> (69)
S1120

>  <Synonyms> (69)
Certican, Zortress, Afinitor

>  <Target> (69)
mTOR

>  <Form> (69)
Free Base

>  <URL> (69)
http://www.selleckchem.com/products/Everolimus(RAD001).html

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

>  <ALogP> (69)
6.164

>  <HBA_Count> (69)
11

>  <HBD_Count> (69)
2

>  <Num_RotatableBonds> (69)
9

>  <Name> (69)
Everolimus.cdx

$$$$
TW 37.cdx
csChFnd80/05221716292D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (70)
76

>  <Formula> (70)
C33H35NO6S

>  <MolWeight> (70)
573.6991

>  <Item Name> (70)
TW-37

>  <Catalog Number> (70)
S1121

>  <Synonyms> (70)
N/A

>  <Target> (70)
Bcl-2

>  <Form> (70)
Free Base

>  <URL> (70)
http://www.selleckchem.com/products/TW-37.html

>  <CAS Number> (70)
877877-35-5

>  <ALogP> (70)
7.56

>  <HBA_Count> (70)
3

>  <HBD_Count> (70)
4

>  <Num_RotatableBonds> (70)
8

>  <Name> (70)
TW 37.cdx

$$$$
726169-73-9.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 19  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (71)
77

>  <Formula> (71)
C23H20N6O

>  <MolWeight> (71)
396.4445

>  <Item Name> (71)
Mocetinostat (MGCD0103)

>  <Catalog Number> (71)
S1122

>  <Synonyms> (71)
N/A

>  <Target> (71)
HDAC

>  <Form> (71)
Free Base

>  <URL> (71)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

>  <CAS Number> (71)
726169-73-9

>  <ALogP> (71)
2.798

>  <HBA_Count> (71)
4

>  <HBD_Count> (71)
3

>  <Num_RotatableBonds> (71)
6

>  <Name> (71)
726169-73-9.cdx

$$$$
SRT1720.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    6.3557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    9.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    9.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    4.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    1.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 28 29  1  0  0  0  0
 23 28  1  0  0  0  0
 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (72)
78

>  <Formula> (72)
C25H24ClN7OS

>  <MolWeight> (72)
506.02236

>  <Item Name> (72)
SRT1720 HCl

>  <Catalog Number> (72)
S1129

>  <Synonyms> (72)
N/A

>  <Target> (72)
Sirtuin

>  <Form> (72)
Hydrochloride

>  <URL> (72)
http://www.selleckchem.com/products/SRT1720.html

>  <CAS Number> (72)
1001645-58-4

>  <ALogP> (72)
3.018

>  <HBA_Count> (72)
4

>  <HBD_Count> (72)
2

>  <Num_RotatableBonds> (72)
5

>  <Name> (72)
SRT1720.cdx

$$$$
s1023.cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (73)
79

>  <Formula> (73)
C22H24ClN3O4

>  <MolWeight> (73)
429.89666

>  <Item Name> (73)
Erlotinib(OSI-744)

>  <Catalog Number> (73)
S1023

>  <Synonyms> (73)
(CP358774, NSC 718781) HCl

>  <Target> (73)
EGFR

>  <Form> (73)
Hydrochloride

>  <URL> (73)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

>  <CAS Number> (73)
183319-69-9

>  <ALogP> (73)
4.691

>  <HBA_Count> (73)
6

>  <HBD_Count> (73)
1

>  <Num_RotatableBonds> (73)
10

>  <Name> (73)
s1023.cdx

$$$$
ino-1001.cdx
csChFnd80/05221716292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (74)
80

>  <Formula> (74)
C7H8N2O

>  <MolWeight> (74)
136.15122

>  <Item Name> (74)
INO-1001 (3-Aminobenzamide)

>  <Catalog Number> (74)
S1132

>  <Synonyms> (74)
N/A

>  <Target> (74)
PARP

>  <Form> (74)
Free Base

>  <URL> (74)
http://www.selleckchem.com/products/INO-1001.html

>  <CAS Number> (74)
3544-24-9

>  <ALogP> (74)
0.085

>  <HBA_Count> (74)
1

>  <HBD_Count> (74)
2

>  <Num_RotatableBonds> (74)
1

>  <Name> (74)
ino-1001.cdx

$$$$
mln8237.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    4.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    6.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    6.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    5.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    6.3824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7367    7.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3318    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    8.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (75)
81

>  <Formula> (75)
C27H20ClFN4O4

>  <MolWeight> (75)
518.9235032

>  <Item Name> (75)
MLN8237 (Alisertib)

>  <Catalog Number> (75)
S1133

>  <Synonyms> (75)
Alisertib

>  <Target> (75)
Aurora Kinase

>  <Form> (75)
Free Base

>  <URL> (75)
http://www.selleckchem.com/products/MLN8237.html

>  <CAS Number> (75)
1028486-01-2

>  <ALogP> (75)
5.954

>  <HBA_Count> (75)
6

>  <HBD_Count> (75)
1

>  <Num_RotatableBonds> (75)
6

>  <Name> (75)
mln8237.cdx

$$$$
XL-184 free base.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
>  <Mol_ID> (76)
82

>  <Formula> (76)
C28H24FN3O5

>  <MolWeight> (76)
501.5056632

>  <Item Name> (76)
Cabozantinib (XL184, BMS-907351)

>  <Catalog Number> (76)
S1119

>  <Synonyms> (76)
BMS-907351

>  <Target> (76)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/XL184.html

>  <CAS Number> (76)
849217-68-1

>  <ALogP> (76)
4.342

>  <HBA_Count> (76)
6

>  <HBD_Count> (76)
2

>  <Num_RotatableBonds> (76)
8

>  <Name> (76)
XL-184 free base.cdx

$$$$
AT9283.cdx
csChFnd80/05221716292D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.5255    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1561    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    3.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 23  1  0  0  0  0
 16 19  1  0  0  0  0
  7 10  1  0  0  0  0
  4  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (77)
83

>  <Formula> (77)
C19H23N7O2

>  <MolWeight> (77)
381.43162

>  <Item Name> (77)
AT9283

>  <Catalog Number> (77)
S1134

>  <Synonyms> (77)
N/A

>  <Target> (77)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/AT9283.html

>  <CAS Number> (77)
896466-04-9

>  <ALogP> (77)
1.51

>  <HBA_Count> (77)
4

>  <HBD_Count> (77)
4

>  <Num_RotatableBonds> (77)
5

>  <Name> (77)
AT9283.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 12 15  1  0  0  0  0
  3  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 25  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 29  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (78)
85

>  <Formula> (78)
C19H18F3N3O6

>  <MolWeight> (78)
441.3579296

>  <Item Name> (78)
Andarine (GTX-007)

>  <Catalog Number> (78)
S1140

>  <Synonyms> (78)
GTX-007

>  <Target> (78)
Androgen Receptor

>  <Form> (78)
Free Base

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

>  <CAS Number> (78)
401900-40-1

>  <ALogP> (78)
2.314

>  <HBA_Count> (78)
3

>  <HBD_Count> (78)
2

>  <Num_RotatableBonds> (78)
8

>  <Name> (78)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (79)
86

>  <Formula> (79)
C31H43N3O8

>  <MolWeight> (79)
585.68842

>  <Item Name> (79)
17-AAG (Tanespimycin)

>  <Catalog Number> (79)
S1141

>  <Synonyms> (79)
N/A

>  <Target> (79)
HSP

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (79)
75747-14-7

>  <ALogP> (79)
2.524

>  <HBA_Count> (79)
7

>  <HBD_Count> (79)
4

>  <Num_RotatableBonds> (79)
7

>  <Name> (79)
untitled.cdx

$$$$

csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.6809   -3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377   -4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4946   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -6.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7627   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1596   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -6.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0050   -7.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -8.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -9.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5025   -8.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1489   -9.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   -8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874   -7.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -6.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1999   -5.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999  -10.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2999   -9.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999  -11.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -10.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (80)
87

>  <Formula> (80)
C22H24FN5O4

>  <MolWeight> (80)
441.4554632

>  <Item Name> (80)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (80)
S1138

>  <Synonyms> (80)
N/A

>  <Target> (80)
VEGFR, FGFR

>  <Form> (80)
Alaninate

>  <URL> (80)
http://www.selleckchem.com/products/Brivanib-alaninate.html

>  <CAS Number> (80)
649735-63-7

>  <ALogP> (80)
3.383

>  <HBA_Count> (80)
6

>  <HBD_Count> (80)
2

>  <Num_RotatableBonds> (80)
8

$$$$
17-DMAG.cdx
csChFnd80/05221716292D

 45 45  0  0  0  0  0  0  0  0999 V2000
    7.5791   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   11.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5791    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7915    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (81)
88

>  <Formula> (81)
C32H49ClN4O8

>  <MolWeight> (81)
653.20646

>  <Item Name> (81)
17-DMAG HCl (Alvespimycin)

>  <Catalog Number> (81)
S1142

>  <Synonyms> (81)
NSC 707545

>  <Target> (81)
HSP

>  <Form> (81)
Hydrochloride

>  <URL> (81)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (81)
467214-21-7

>  <ALogP> (81)
2.428

>  <HBA_Count> (81)
7

>  <HBD_Count> (81)
4

>  <Num_RotatableBonds> (81)
8

>  <Name> (81)
17-DMAG.cdx

$$$$
AG-490.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (82)
89

>  <Formula> (82)
C17H14N2O3

>  <MolWeight> (82)
294.30466

>  <Item Name> (82)
AG-490 (Tyrphostin B42)

>  <Catalog Number> (82)
S1143

>  <Synonyms> (82)
N/A

>  <Target> (82)
JAK, EGFR

>  <Form> (82)
Free Base

>  <URL> (82)
http://www.selleckchem.com/products/AG-490.html

>  <CAS Number> (82)
133550-30-8

>  <ALogP> (82)
2.444

>  <HBA_Count> (82)
1

>  <HBD_Count> (82)
3

>  <Num_RotatableBonds> (82)
4

>  <Name> (82)
AG-490.cdx

$$$$
VX770.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 20 29  2  0  0  0  0
M  END
>  <Mol_ID> (83)
90

>  <Formula> (83)
C24H28N2O3

>  <MolWeight> (83)
392.49072

>  <Item Name> (83)
Ivacaftor (VX-770)

>  <Catalog Number> (83)
S1144

>  <Synonyms> (83)
N/A

>  <Target> (83)
CFTR

>  <Form> (83)
Free Base

>  <URL> (83)
http://www.selleckchem.com/products/VX-770.html

>  <CAS Number> (83)
873054-44-5

>  <ALogP> (83)
4.516

>  <HBA_Count> (83)
2

>  <HBD_Count> (83)
3

>  <Num_RotatableBonds> (83)
4

>  <Name> (83)
VX770.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.3342    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652    0.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061    2.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4994    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0628    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519    3.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (84)
91

>  <Formula> (84)
C17H24N4O2S2

>  <MolWeight> (84)
380.52806

>  <Item Name> (84)
SNS-032 (BMS-387032)

>  <Catalog Number> (84)
S1145

>  <Synonyms> (84)
BMS-387032

>  <Target> (84)
CDK

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/SNS-032.html

>  <CAS Number> (84)
345627-80-7

>  <ALogP> (84)
2.07

>  <HBA_Count> (84)
4

>  <HBD_Count> (84)
2

>  <Num_RotatableBonds> (84)
6

>  <Name> (84)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.6658    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    9.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    9.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146    4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9346    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3221    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3672    2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1422    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   11.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5728    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7880    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3574    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5345    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7449    1.5711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 21  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (85)
92

>  <Formula> (85)
C26H30FN7O3

>  <MolWeight> (85)
507.5599032

>  <Item Name> (85)
Barasertib (AZD1152-HQPA)

>  <Catalog Number> (85)
S1147

>  <Synonyms> (85)
AZD1152

>  <Target> (85)
Aurora Kinase

>  <Form> (85)
Free Base

>  <URL> (85)
http://www.selleckchem.com/products/AZD1152-HQPA.html

>  <CAS Number> (85)
722544-51-6

>  <ALogP> (85)
3.493

>  <HBA_Count> (85)
5

>  <HBD_Count> (85)
4

>  <Num_RotatableBonds> (85)
13

>  <Name> (85)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    4.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    1.7823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.6535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747    4.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6548    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7294    2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605    4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740    5.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (86)
95

>  <Formula> (86)
C17H14ClF2N3O3S

>  <MolWeight> (86)
413.8261664

>  <Item Name> (86)
PLX-4720

>  <Catalog Number> (86)
S1152

>  <Synonyms> (86)
N/A

>  <Target> (86)
Raf

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/PLX-4720.html

>  <CAS Number> (86)
918505-84-7

>  <ALogP> (86)
3.435

>  <HBA_Count> (86)
4

>  <HBD_Count> (86)
2

>  <Num_RotatableBonds> (86)
6

>  <Name> (86)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0380    2.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    4.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6079    4.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.8545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2010    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    6.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    9.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272   10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   11.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    9.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (87)
96

>  <Formula> (87)
C19H26N6O

>  <MolWeight> (87)
354.44934

>  <Item Name> (87)
Roscovitine (Seliciclib, CYC202)

>  <Catalog Number> (87)
S1153

>  <Synonyms> (87)
N/A

>  <Target> (87)
CDK

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
186692-46-6

>  <ALogP> (87)
3.32

>  <HBA_Count> (87)
3

>  <HBD_Count> (87)
3

>  <Num_RotatableBonds> (87)
8

>  <Name> (87)
untitled.cdx

$$$$
SNS-314 Mesylate.cdx
csChFnd80/05221716292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    9.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    7.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    6.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (88)
97

>  <Formula> (88)
C19H19ClN6O4S3

>  <MolWeight> (88)
527.03996

>  <Item Name> (88)
SNS-314 Mesylate

>  <Catalog Number> (88)
S1154

>  <Synonyms> (88)
N/A

>  <Target> (88)
Aurora Kinase

>  <Form> (88)
Mesylate

>  <URL> (88)
http://www.selleckchem.com/products/SNS-314.html

>  <CAS Number> (88)
1146618-41-8

>  <ALogP> (88)
3.539

>  <HBA_Count> (88)
4

>  <HBD_Count> (88)
3

>  <Num_RotatableBonds> (88)
6

>  <Name> (88)
SNS-314 Mesylate.cdx

$$$$
S31-201.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (89)
98

>  <Formula> (89)
C16H15NO7S

>  <MolWeight> (89)
365.3578

>  <Item Name> (89)
NSC 74859 (S3I-201)

>  <Catalog Number> (89)
S1155

>  <Synonyms> (89)
N/A

>  <Target> (89)
STAT

>  <Form> (89)
Free Base

>  <URL> (89)
http://www.selleckchem.com/products/S31-201.html

>  <CAS Number> (89)
501919-59-1

>  <ALogP> (89)
1.712

>  <HBA_Count> (89)
3

>  <HBD_Count> (89)
2

>  <Num_RotatableBonds> (89)
6

>  <Name> (89)
S31-201.cdx

$$$$
CP-724,714.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.6658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (90)
101

>  <Formula> (90)
C27H27N5O3

>  <MolWeight> (90)
469.53498

>  <Item Name> (90)
CP-724714

>  <Catalog Number> (90)
S1167

>  <Synonyms> (90)
N/A

>  <Target> (90)
EGFR, HER2

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/CP-724714.html

>  <CAS Number> (90)
537705-08-1

>  <ALogP> (90)
3.987

>  <HBA_Count> (90)
6

>  <HBD_Count> (90)
2

>  <Num_RotatableBonds> (90)
9

>  <Name> (90)
CP-724,714.cdx

$$$$
TGX-221.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  6  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (91)
102

>  <Formula> (91)
C21H24N4O2

>  <MolWeight> (91)
364.44086

>  <Item Name> (91)
TGX-221

>  <Catalog Number> (91)
S1169

>  <Synonyms> (91)
N/A

>  <Target> (91)
PI3K

>  <Form> (91)
Free Base

>  <URL> (91)
http://www.selleckchem.com/products/TGX-221.html

>  <CAS Number> (91)
663619-89-4

>  <ALogP> (91)
2.373

>  <HBA_Count> (91)
3

>  <HBD_Count> (91)
1

>  <Num_RotatableBonds> (91)
4

>  <Name> (91)
TGX-221.cdx

$$$$
WZ3146.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (92)
103

>  <Formula> (92)
C24H25ClN6O2

>  <MolWeight> (92)
464.9473

>  <Item Name> (92)
WZ3146

>  <Catalog Number> (92)
S1170

>  <Synonyms> (92)
N/A

>  <Target> (92)
EGFR

>  <Form> (92)
Free Base

>  <URL> (92)
http://www.selleckchem.com/products/WZ3146.html

>  <CAS Number> (92)
1214265-56-1

>  <ALogP> (92)
4.823

>  <HBA_Count> (92)
4

>  <HBD_Count> (92)
2

>  <Num_RotatableBonds> (92)
7

>  <Name> (92)
WZ3146.cdx

$$$$
cyc116.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    4.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    6.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171    7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    5.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  7  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (93)
104

>  <Formula> (93)
C18H20N6OS

>  <MolWeight> (93)
368.456

>  <Item Name> (93)
CYC116

>  <Catalog Number> (93)
S1171

>  <Synonyms> (93)
N/A

>  <Target> (93)
Aurora Kinase, VEGFR

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/CYC116.html

>  <CAS Number> (93)
693228-63-6

>  <ALogP> (93)
2.743

>  <HBA_Count> (93)
4

>  <HBD_Count> (93)
2

>  <Num_RotatableBonds> (93)
4

>  <Name> (93)
cyc116.cdx

$$$$

csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.6412   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -5.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -9.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -9.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9075   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9075   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -7.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -6.9950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -5.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5364   -5.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7446   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9529   -5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7446   -3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1611   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -11.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620  -11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (94)
106

>  <Formula> (94)
C25H27ClN6O3

>  <MolWeight> (94)
494.97328

>  <Item Name> (94)
WZ4002

>  <Catalog Number> (94)
S1173

>  <Synonyms> (94)
N/A

>  <Target> (94)
EGFR

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/WZ4002.html

>  <CAS Number> (94)
1213269-23-8

>  <ALogP> (94)
4.807

>  <HBA_Count> (94)
5

>  <HBD_Count> (94)
2

>  <Num_RotatableBonds> (94)
8

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    4.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (95)
107

>  <Formula> (95)
C14H15ClN6O

>  <MolWeight> (95)
318.7615

>  <Item Name> (95)
BIIB021

>  <Catalog Number> (95)
S1175

>  <Synonyms> (95)
CNF2024

>  <Target> (95)
HSP

>  <Form> (95)
Free Base

>  <URL> (95)
http://www.selleckchem.com/products/BIIB021.html

>  <CAS Number> (95)
848695-25-0

>  <ALogP> (95)
2.223

>  <HBA_Count> (95)
5

>  <HBD_Count> (95)
1

>  <Num_RotatableBonds> (95)
3

>  <Name> (95)
BIIB021 (CNF2024).cdx

$$$$
NPI2358.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    3.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2885    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (96)
108

>  <Formula> (96)
C19H20N4O2

>  <MolWeight> (96)
336.3877

>  <Item Name> (96)
NPI-2358 (Plinabulin)

>  <Catalog Number> (96)
S1176

>  <Synonyms> (96)
N/A

>  <Target> (96)
VDA

>  <Form> (96)
Free Base

>  <URL> (96)
http://www.selleckchem.com/products/NPI-2358.html

>  <CAS Number> (96)
714272-27-2

>  <ALogP> (96)
1.921

>  <HBA_Count> (96)
3

>  <HBD_Count> (96)
3

>  <Num_RotatableBonds> (96)
3

>  <Name> (96)
NPI2358.cdx

$$$$

csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7999   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -6.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -6.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -4.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -6.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (97)
109

>  <Formula> (97)
C16H13NO3

>  <MolWeight> (97)
267.27932

>  <Item Name> (97)
PD98059

>  <Catalog Number> (97)
S1177

>  <Synonyms> (97)
N/A

>  <Target> (97)
MEK

>  <Form> (97)
Free Base

>  <URL> (97)
http://www.selleckchem.com/products/PD-98059.html

>  <CAS Number> (97)
167869-21-8

>  <ALogP> (97)
2.373

>  <HBA_Count> (97)
3

>  <HBD_Count> (97)
1

>  <Num_RotatableBonds> (97)
2

$$$$
BAY 73-4506.cdx
csChFnd80/05221716292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.8541    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    3.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    4.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    4.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2025    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    8.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6025    5.9648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649    8.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557    9.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2730    7.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6557    9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7813    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4651    9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7813   10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8651    9.6587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4860   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   13.2893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8860   12.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1907   13.2839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (98)
110

>  <Formula> (98)
C21H15ClF4N4O3

>  <MolWeight> (98)
482.8154128

>  <Item Name> (98)
Regorafenib (BAY 73-4506)

>  <Catalog Number> (98)
S1178

>  <Synonyms> (98)
BAY 73-4506

>  <Target> (98)
c-Kit, Raf, VEGFR

>  <Form> (98)
Free Base

>  <URL> (98)
http://www.selleckchem.com/products/BAY-73-4506.html

>  <CAS Number> (98)
755037-03-7

>  <ALogP> (98)
4.381

>  <HBA_Count> (98)
4

>  <HBD_Count> (98)
3

>  <Num_RotatableBonds> (98)
6

>  <Name> (98)
BAY 73-4506.cdx

$$$$
wz8040.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (99)
111

>  <Formula> (99)
C24H25ClN6OS

>  <MolWeight> (99)
481.0129

>  <Item Name> (99)
WZ8040

>  <Catalog Number> (99)
S1179

>  <Synonyms> (99)
N/A

>  <Target> (99)
EGFR

>  <Form> (99)
Free Base

>  <URL> (99)
http://www.selleckchem.com/products/WZ8040.html

>  <CAS Number> (99)
1214265-57-2

>  <ALogP> (99)
5.381

>  <HBA_Count> (99)
3

>  <HBD_Count> (99)
2

>  <Num_RotatableBonds> (99)
7

>  <Name> (99)
wz8040.cdx

$$$$
XAV-939.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (100)
112

>  <Formula> (100)
C14H11F3N2OS

>  <MolWeight> (100)
312.3101496

>  <Item Name> (100)
XAV-939

>  <Catalog Number> (100)
S1180

>  <Synonyms> (100)
N/A

>  <Target> (100)
Wnt/beta-catenin

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/XAV-939.html

>  <CAS Number> (100)
284028-89-3

>  <ALogP> (100)
3.676

>  <HBA_Count> (100)
2

>  <HBD_Count> (100)
1

>  <Num_RotatableBonds> (100)
2

>  <Name> (100)
XAV-939.cdx

$$$$
ENMD-2076.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    8.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (101)
113

>  <Formula> (101)
C21H25N7

>  <MolWeight> (101)
375.4701

>  <Item Name> (101)
ENMD-2076

>  <Catalog Number> (101)
S1181

>  <Synonyms> (101)
N/A

>  <Target> (101)
Flt, Aurora Kinase, VEGFR

>  <Form> (101)
Tartaric Acid

>  <URL> (101)
http://www.selleckchem.com/products/ENMD-2076.html

>  <CAS Number> (101)
934353-76-1

>  <ALogP> (101)
4.015

>  <HBA_Count> (101)
3

>  <HBD_Count> (101)
2

>  <Num_RotatableBonds> (101)
5

>  <Name> (101)
ENMD-2076.cdx

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/05221716292D

 51 56  0  0  0  0  0  0  0  0999 V2000
    7.0452    8.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3452    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    6.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    6.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4146    8.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    5.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    6.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    5.9339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1139    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583    4.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0463    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822    6.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021    7.7596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3220    8.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4510    6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9011    5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8241    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6060    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    2.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978   10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   10.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    4.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (102)
114

>  <Formula> (102)
C35H46FN5O9S

>  <MolWeight> (102)
731.8312432

>  <Item Name> (102)
Danoprevir (ITMN-191)

>  <Catalog Number> (102)
S1183

>  <Synonyms> (102)
RG7227, ITMN-191, RO5190591

>  <Target> (102)
Proteasome, HCV Protease

>  <Form> (102)
Free Base

>  <URL> (102)
http://www.selleckchem.com/products/Danoprevir.html

>  <CAS Number> (102)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <ALogP> (102)
2.922

>  <HBA_Count> (102)
9

>  <HBD_Count> (102)
3

>  <Num_RotatableBonds> (102)
8

>  <Name> (102)
Danoprevir (RG7227,ITMN-191,RO5190591).cdx

$$$$
Ritonavir.cdx
csChFnd80/05221716292D

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    7.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6389    9.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    8.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    8.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.7621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    7.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    6.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   10.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   10.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    8.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162    7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915    9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    5.2451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372    6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5595    7.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    6.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4758    7.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3808    5.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  1  0  0  0  0
 11 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
 22 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (103)
115

>  <Formula> (103)
C37H48N6O5S2

>  <MolWeight> (103)
720.94422

>  <Item Name> (103)
Ritonavir

>  <Catalog Number> (103)
S1185

>  <Synonyms> (103)
Norvir, Norvir Softgel

>  <Target> (103)
HIV Protease

>  <Form> (103)
Free Base

>  <URL> (103)
http://www.selleckchem.com/products/Ritonavir.html

>  <CAS Number> (103)
155213-67-5

>  <ALogP> (103)
4.978

>  <HBA_Count> (103)
6

>  <HBD_Count> (103)
4

>  <Num_RotatableBonds> (103)
18

>  <Name> (103)
Ritonavir.cdx

$$$$
Ostarine(MK-2866).cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 14  1  0  0  0  0
 18 19  3  0  0  0  0
 11 18  1  0  0  0  0
  5  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 20 21  1  0  0  0  0
 27 28  3  0  0  0  0
 24 27  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (104)
116

>  <Formula> (104)
C19H14F3N3O3

>  <MolWeight> (104)
389.3279696

>  <Item Name> (104)
MK-2866 (GTx-024)

>  <Catalog Number> (104)
S1174

>  <Synonyms> (104)
GTx-024, MK-2866

>  <Target> (104)
Androgen Receptor

>  <Form> (104)
Free Base

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

>  <CAS Number> (104)
841205-47-8

>  <ALogP> (104)
3.057

>  <HBA_Count> (104)
2

>  <HBD_Count> (104)
1

>  <Num_RotatableBonds> (104)
6

>  <Name> (104)
Ostarine(MK-2866).cdx

$$$$
BIBR1532.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (105)
117

>  <Formula> (105)
C21H17NO3

>  <MolWeight> (105)
331.36458

>  <Item Name> (105)
BIBR1532

>  <Catalog Number> (105)
S1186

>  <Synonyms> (105)
N/A

>  <Target> (105)
Telomerase

>  <Form> (105)
Free Base

>  <URL> (105)
http://www.selleckchem.com/products/BIBR1532.html

>  <CAS Number> (105)
321674-73-1

>  <ALogP> (105)
4.067

>  <HBA_Count> (105)
2

>  <HBD_Count> (105)
1

>  <Num_RotatableBonds> (105)
4

>  <Name> (105)
BIBR1532.cdx

$$$$
Anastrozole.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    5.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    7.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    7.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 12 13  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (106)
118

>  <Formula> (106)
C17H19N5

>  <MolWeight> (106)
293.36626

>  <Item Name> (106)
Anastrozole

>  <Catalog Number> (106)
S1188

>  <Synonyms> (106)
Arimidex

>  <Target> (106)
Aromatase

>  <Form> (106)
Free Base

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

>  <CAS Number> (106)
120511-73-1

>  <ALogP> (106)
2.965

>  <HBA_Count> (106)
2

>  <HBD_Count> (106)
0

>  <Num_RotatableBonds> (106)
4

>  <Name> (106)
Anastrozole.cdx

$$$$
S119401 CUDC-101.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (107)
123

>  <Formula> (107)
C24H26N4O4

>  <MolWeight> (107)
434.48764

>  <Item Name> (107)
CUDC-101

>  <Catalog Number> (107)
S1194

>  <Synonyms> (107)
N/A

>  <Target> (107)
HDAC, EGFR, HER2

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (107)
1012054-59-9

>  <ALogP> (107)
5.376

>  <HBA_Count> (107)
5

>  <HBD_Count> (107)
2

>  <Num_RotatableBonds> (107)
11

>  <Name> (107)
S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  2  0  0  0  0
  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (108)
124

>  <Formula> (108)
C20H24O2

>  <MolWeight> (108)
296.40336

>  <Item Name> (108)
Exemestane

>  <Catalog Number> (108)
S1196

>  <Synonyms> (108)
Aromasin

>  <Target> (108)
Aromatase

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
107868-30-4

>  <ALogP> (108)
3.606

>  <HBA_Count> (108)
2

>  <HBD_Count> (108)
0

>  <Num_RotatableBonds> (108)
0

>  <Name> (108)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/05221716292D

 43 49  0  0  0  0  0  0  0  0999 V2000
   19.9252    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    5.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.8607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    7.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 28 37  2  0  0  0  0
 35 38  2  0  0  0  0
 34 39  1  6  0  0  0
 40 41  1  0  0  0  0
 19 40  1  0  0  0  0
 42 43  1  0  0  0  0
 34 42  1  1  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (109)
125

>  <Formula> (109)
C33H38N4O6

>  <MolWeight> (109)
586.67802

>  <Item Name> (109)
Irinotecan

>  <Catalog Number> (109)
S1198

>  <Synonyms> (109)
Camptosar, Campto

>  <Target> (109)
Topoisomerase

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
97682-44-5

>  <ALogP> (109)
3.686

>  <HBA_Count> (109)
6

>  <HBD_Count> (109)
0

>  <Num_RotatableBonds> (109)
5

>  <Name> (109)
Irinotecan.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (110)
127

>  <Formula> (110)
C8H12N4O4

>  <MolWeight> (110)
228.20528

>  <Item Name> (110)
Decitabine

>  <Catalog Number> (110)
S1200

>  <Synonyms> (110)
Dacogen

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
Free Base

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

>  <CAS Number> (110)
2353-33-5

>  <ALogP> (110)
-1.093

>  <HBA_Count> (110)
4

>  <HBD_Count> (110)
3

>  <Num_RotatableBonds> (110)
2

>  <Name> (110)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
Dutasteride.cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (111)
128

>  <Formula> (111)
C27H30F6N2O2

>  <MolWeight> (111)
528.5297192

>  <Item Name> (111)
Dutasteride

>  <Catalog Number> (111)
S1202

>  <Synonyms> (111)
Avodart

>  <Target> (111)
5-alpha Reductase

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
164656-23-9

>  <ALogP> (111)
5.703

>  <HBA_Count> (111)
2

>  <HBD_Count> (111)
2

>  <Num_RotatableBonds> (111)
4

>  <Name> (111)
Dutasteride.cdx

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (112)
129

>  <Formula> (112)
C16H15BrClN5O4S

>  <MolWeight> (112)
488.7434

>  <Item Name> (112)
PIK-75

>  <Catalog Number> (112)
S1205

>  <Synonyms> (112)
N/A

>  <Target> (112)
PI3K, DNA-PK

>  <Form> (112)
Hydrochloride

>  <URL> (112)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (112)
372196-77-5

>  <ALogP> (112)
3.272

>  <HBA_Count> (112)
4

>  <HBD_Count> (112)
0

>  <Num_RotatableBonds> (112)
5

>  <Name> (112)
PIK-75 Hydrochloride.cdx

$$$$
AV-951.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (113)
130

>  <Formula> (113)
C22H19ClN4O5

>  <MolWeight> (113)
454.86306

>  <Item Name> (113)
Tivozanib (AV-951)

>  <Catalog Number> (113)
S1207

>  <Synonyms> (113)
N/A

>  <Target> (113)
VEGFR, c-Kit, PDGFR

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (113)
475108-18-0

>  <ALogP> (113)
4.039

>  <HBA_Count> (113)
7

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
6

>  <Name> (113)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05221716292D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (114)
131

>  <Formula> (114)
C27H30ClNO11

>  <MolWeight> (114)
579.9802

>  <Item Name> (114)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (114)
S1208

>  <Synonyms> (114)
N/A

>  <Target> (114)
Topoisomerase

>  <Form> (114)
Hydrochloride

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

>  <CAS Number> (114)
25316-40-9

>  <ALogP> (114)
0.338

>  <HBA_Count> (114)
6

>  <HBD_Count> (114)
5

>  <Num_RotatableBonds> (114)
5

>  <Name> (114)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/05221716292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (115)
133

>  <Formula> (115)
C20H22N8O5

>  <MolWeight> (115)
454.43928

>  <Item Name> (115)
Abitrexate (Methotrexate)

>  <Catalog Number> (115)
S1210

>  <Synonyms> (115)
Methotrexate, Rheumatrex, Trexall

>  <Target> (115)
DHFR

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
59-05-2

>  <ALogP> (115)
0.114

>  <HBA_Count> (115)
7

>  <HBD_Count> (115)
3

>  <Num_RotatableBonds> (115)
9

>  <Name> (115)
Abitrexate (Methotrexate).cdx

$$$$
OSI-930.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    8.4422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    7.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    5.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    7.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2912    5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6953    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (116)
138

>  <Formula> (116)
C22H16F3N3O2S

>  <MolWeight> (116)
443.4415496

>  <Item Name> (116)
OSI-930

>  <Catalog Number> (116)
S1220

>  <Synonyms> (116)
N/A

>  <Target> (116)
c-Kit, VEGFR

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (116)
728033-96-3

>  <ALogP> (116)
6.266

>  <HBA_Count> (116)
3

>  <HBD_Count> (116)
2

>  <Num_RotatableBonds> (116)
7

>  <Name> (116)
OSI-930.cdx

$$$$
Etoposide.cdx
csChFnd80/05221716292D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4103    3.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  1  0  0  0
  6 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (117)
142

>  <Formula> (117)
C29H32O13

>  <MolWeight> (117)
588.55658

>  <Item Name> (117)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (117)
S1225

>  <Synonyms> (117)
Vepesid

>  <Target> (117)
Topoisomerase

>  <Form> (117)
Free Base

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

>  <CAS Number> (117)
33419-42-0

>  <ALogP> (117)
0.935

>  <HBA_Count> (117)
10

>  <HBD_Count> (117)
3

>  <Num_RotatableBonds> (117)
5

>  <Name> (117)
Etoposide.cdx

$$$$
KU-0063794.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (118)
143

>  <Formula> (118)
C25H31N5O4

>  <MolWeight> (118)
465.54474

>  <Item Name> (118)
Ku-0063794

>  <Catalog Number> (118)
S1226

>  <Synonyms> (118)
N/A

>  <Target> (118)
mTOR

>  <Form> (118)
Free Base

>  <URL> (118)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (118)
938440-64-3

>  <ALogP> (118)
3.274

>  <HBA_Count> (118)
6

>  <HBD_Count> (118)
1

>  <Num_RotatableBonds> (118)
5

>  <Name> (118)
KU-0063794.cdx

$$$$
Topotecan.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (119)
146

>  <Formula> (119)
C23H24ClN3O5

>  <MolWeight> (119)
457.90676

>  <Item Name> (119)
Topotecan HCl

>  <Catalog Number> (119)
S1231

>  <Synonyms> (119)
Hycamtin, NSC 609699

>  <Target> (119)
Topoisomerase

>  <Form> (119)
Hydrochloride

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

>  <CAS Number> (119)
119413-54-6

>  <ALogP> (119)
1.959

>  <HBA_Count> (119)
4

>  <HBD_Count> (119)
1

>  <Num_RotatableBonds> (119)
3

>  <Name> (119)
Topotecan.cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (120)
147

>  <Formula> (120)
C19H26O3

>  <MolWeight> (120)
302.40794

>  <Item Name> (120)
2-Methoxyestradiol

>  <Catalog Number> (120)
S1233

>  <Synonyms> (120)
2-ME2

>  <Target> (120)
HIF

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (120)
362-07-2

>  <ALogP> (120)
3.821

>  <HBA_Count> (120)
1

>  <HBD_Count> (120)
2

>  <Num_RotatableBonds> (120)
1

>  <Name> (120)
2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    9.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (121)
148

>  <Formula> (121)
C17H11N5

>  <MolWeight> (121)
285.30274

>  <Item Name> (121)
Letrozole

>  <Catalog Number> (121)
S1235

>  <Synonyms> (121)
Femara, Piroxicam

>  <Target> (121)
Aromatase

>  <Form> (121)
Free Base

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

>  <CAS Number> (121)
112809-51-5

>  <ALogP> (121)
2.749

>  <HBA_Count> (121)
2

>  <HBD_Count> (121)
0

>  <Num_RotatableBonds> (121)
3

>  <Name> (121)
Letrozole.cdx

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (122)
149

>  <Formula> (122)
C6H6N6O2

>  <MolWeight> (122)
194.15084

>  <Item Name> (122)
Temozolomide

>  <Catalog Number> (122)
S1237

>  <Synonyms> (122)
Methazolastone, Temodar, Temodal

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
85622-93-1

>  <ALogP> (122)
0.052

>  <HBA_Count> (122)
5

>  <HBD_Count> (122)
1

>  <Num_RotatableBonds> (122)
1

>  <Name> (122)
Methazolastone (Temozolomide).cdx

$$$$
MP-470.cdx
csChFnd80/05221716292D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.4326   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    8.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    9.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    7.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    6.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    2.4928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2614    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5676    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7655    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (123)
151

>  <Formula> (123)
C23H21N5O3S

>  <MolWeight> (123)
447.50954

>  <Item Name> (123)
Amuvatinib (MP-470)

>  <Catalog Number> (123)
S1244

>  <Synonyms> (123)
N/A

>  <Target> (123)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/MP-470.html

>  <CAS Number> (123)
850879-09-3

>  <ALogP> (123)
4.867

>  <HBA_Count> (123)
5

>  <HBD_Count> (123)
1

>  <Num_RotatableBonds> (123)
5

>  <Name> (123)
MP-470.cdx

$$$$
JNJ-7706621.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    4.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.3832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (124)
153

>  <Formula> (124)
C15H12F2N6O3S

>  <MolWeight> (124)
394.3559864

>  <Item Name> (124)
JNJ-7706621

>  <Catalog Number> (124)
S1249

>  <Synonyms> (124)
N/A

>  <Target> (124)
CDK, Aurora Kinase

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/JNJ-7706621.html

>  <CAS Number> (124)
443797-96-4

>  <ALogP> (124)
2.226

>  <HBA_Count> (124)
5

>  <HBD_Count> (124)
3

>  <Num_RotatableBonds> (124)
4

>  <Name> (124)
JNJ-7706621.cdx

$$$$
Dienogest.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8749    5.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816    7.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
  1 19  2  0  0  0  0
 12 20  1  1  0  0  0
 22 23  3  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (125)
155

>  <Formula> (125)
C20H25NO2

>  <MolWeight> (125)
311.418

>  <Item Name> (125)
Dienogest

>  <Catalog Number> (125)
S1251

>  <Synonyms> (125)
Natazia

>  <Target> (125)
Estrogen/progestogen Receptor

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
65928-58-7

>  <ALogP> (125)
3.046

>  <HBA_Count> (125)
1

>  <HBD_Count> (125)
0

>  <Num_RotatableBonds> (125)
1

>  <Name> (125)
Dienogest.cdx

$$$$
prasugrel.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.0530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.1338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
  2 18  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
>  <Mol_ID> (126)
158

>  <Formula> (126)
C20H20FNO3S

>  <MolWeight> (126)
373.4411032

>  <Item Name> (126)
Prasugrel (Effient)

>  <Catalog Number> (126)
S1258

>  <Synonyms> (126)
Effient, Efient, Prasita

>  <Target> (126)
P2 Receptor

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
150322-43-3

>  <ALogP> (126)
3.801

>  <HBA_Count> (126)
3

>  <HBD_Count> (126)
0

>  <Num_RotatableBonds> (126)
6

>  <Name> (126)
prasugrel.cdx

$$$$
Ramelteon.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (127)
159

>  <Formula> (127)
C16H21NO2

>  <MolWeight> (127)
259.34344

>  <Item Name> (127)
Ramelteon (TAK-375)

>  <Catalog Number> (127)
S1259

>  <Synonyms> (127)
Rozerem, TAK-375

>  <Target> (127)
MT Receptor

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
196597-26-9

>  <ALogP> (127)
2.826

>  <HBA_Count> (127)
2

>  <HBD_Count> (127)
1

>  <Num_RotatableBonds> (127)
4

>  <Name> (127)
Ramelteon.cdx

$$$$
s4261.cdx
csChFnd80/05221716292D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.2528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    4.9000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    5.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    5.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    4.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    4.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    4.6057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (128)
160

>  <Formula> (128)
C18H18ClMnN2O4

>  <MolWeight> (128)
416.737569

>  <Item Name> (128)
EUK 134

>  <Catalog Number> (128)
S4261

>  <Synonyms> (128)
N/A

>  <Target> (128)
Beta Amyloid

>  <Form> (128)
Complex

>  <URL> (128)
http://www.selleckchem.com/products/euk-134.html

>  <CAS Number> (128)
81065-76-1

>  <ALogP> (128)
3.526

>  <HBA_Count> (128)
4

>  <HBD_Count> (128)
0

>  <Num_RotatableBonds> (128)
2

>  <Name> (128)
s4261.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.1673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0949    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    7.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 15 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (129)
161

>  <Formula> (129)
C22H23ClF3N

>  <MolWeight> (129)
393.8729296

>  <Item Name> (129)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (129)
S1260

>  <Synonyms> (129)
Mimpara, Sensipar

>  <Target> (129)
CaSR

>  <Form> (129)
Hydrochloride

>  <URL> (129)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (129)
364782-34-3

>  <ALogP> (129)
6.338

>  <HBA_Count> (129)
0

>  <HBD_Count> (129)
1

>  <Num_RotatableBonds> (129)
7

>  <Name> (129)
Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    6.8818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    6.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.2745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    6.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    8.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    5.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  2  0  0  0  0
M  END
>  <Mol_ID> (130)
162

>  <Formula> (130)
C17H14F3N3O2S

>  <MolWeight> (130)
381.3721696

>  <Item Name> (130)
Celecoxib

>  <Catalog Number> (130)
S1261

>  <Synonyms> (130)
Celebrex, Celebra

>  <Target> (130)
COX

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
169590-42-5

>  <ALogP> (130)
4.428

>  <HBA_Count> (130)
3

>  <HBD_Count> (130)
1

>  <Num_RotatableBonds> (130)
4

>  <Name> (130)
Celecoxib.cdx

$$$$
BMS-708163.cdx
csChFnd80/05221716292D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.0247    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0247    6.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.6834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (131)
163

>  <Formula> (131)
C20H17ClF4N4O4S

>  <MolWeight> (131)
520.8849928

>  <Item Name> (131)
BMS-708163 (Avagacestat)

>  <Catalog Number> (131)
S1262

>  <Synonyms> (131)
N/A

>  <Target> (131)
Gamma-secretase

>  <Form> (131)
Free Base

>  <URL> (131)
http://www.selleckchem.com/products/BMS-708163.html

>  <CAS Number> (131)
1146699-66-2

>  <ALogP> (131)
3.364

>  <HBA_Count> (131)
6

>  <HBD_Count> (131)
1

>  <Num_RotatableBonds> (131)
10

>  <Name> (131)
BMS-708163.cdx

$$$$
PD173074.cdx
csChFnd80/05221716292D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   12.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (132)
164

>  <Formula> (132)
C28H41N7O3

>  <MolWeight> (132)
523.67024

>  <Item Name> (132)
PD173074

>  <Catalog Number> (132)
S1264

>  <Synonyms> (132)
N/A

>  <Target> (132)
FGFR, VEGFR

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/PD-173074.html

>  <CAS Number> (132)
219580-11-7

>  <ALogP> (132)
4.313

>  <HBA_Count> (132)
6

>  <HBD_Count> (132)
3

>  <Num_RotatableBonds> (132)
13

>  <Name> (132)
PD173074.cdx

$$$$
WYE-354.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   12.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   13.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    6.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6535    5.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5187    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4555    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2480    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (133)
165

>  <Formula> (133)
C24H29N7O5

>  <MolWeight> (133)
495.53096

>  <Item Name> (133)
WYE-354

>  <Catalog Number> (133)
S1266

>  <Synonyms> (133)
N/A

>  <Target> (133)
mTOR

>  <Form> (133)
Free Base

>  <URL> (133)
http://www.selleckchem.com/products/WYE-354.html

>  <CAS Number> (133)
1062169-56-5

>  <ALogP> (133)
1.886

>  <HBA_Count> (133)
8

>  <HBD_Count> (133)
1

>  <Num_RotatableBonds> (133)
6

>  <Name> (133)
WYE-354.cdx

$$$$
PLX-4032.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1955    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332    2.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    1.7823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    2.3634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4332    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (134)
166

>  <Formula> (134)
C23H18ClF2N3O3S

>  <MolWeight> (134)
489.9221264

>  <Item Name> (134)
Vemurafenib (PLX4032, RG7204)

>  <Catalog Number> (134)
S1267

>  <Synonyms> (134)
RG7204

>  <Target> (134)
Raf

>  <Form> (134)
Free Base

>  <URL> (134)
http://www.selleckchem.com/products/PLX-4032.html

>  <CAS Number> (134)
918504-65-1

>  <ALogP> (134)
4.953

>  <HBA_Count> (134)
4

>  <HBD_Count> (134)
2

>  <Num_RotatableBonds> (134)
7

>  <Name> (134)
PLX-4032.cdx

$$$$
Amisulpride.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2982    2.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    7.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290    4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    2.4165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (135)
169

>  <Formula> (135)
C17H27N3O4S

>  <MolWeight> (135)
369.47898

>  <Item Name> (135)
Amisulpride

>  <Catalog Number> (135)
S1280

>  <Synonyms> (135)
Solian

>  <Target> (135)
Dopamine Receptor

>  <Form> (135)
Free Base

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

>  <CAS Number> (135)
71675-85-9

>  <ALogP> (135)
1.127

>  <HBA_Count> (135)
4

>  <HBD_Count> (135)
2

>  <Num_RotatableBonds> (135)
7

>  <Name> (135)
Amisulpride.cdx

$$$$
Aniracetam.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    2.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    4.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (136)
170

>  <Formula> (136)
C12H13NO3

>  <MolWeight> (136)
219.23652

>  <Item Name> (136)
Aniracetam

>  <Catalog Number> (136)
S1281

>  <Synonyms> (136)
Draganon, Sarpul, Ampamet

>  <Target> (136)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (136)
Free Base

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

>  <CAS Number> (136)
72432-10-1

>  <ALogP> (136)
1.267

>  <HBA_Count> (136)
3

>  <HBD_Count> (136)
0

>  <Num_RotatableBonds> (136)
2

>  <Name> (136)
Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5726    5.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4858    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    8.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    7.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    3.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    6.9252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8129    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8129    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (137)
171

>  <Formula> (137)
C21H20ClNO5

>  <MolWeight> (137)
401.8402

>  <Item Name> (137)
Asenapine maleate

>  <Catalog Number> (137)
S1283

>  <Synonyms> (137)
Saphris

>  <Target> (137)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (137)
Maleate

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

>  <CAS Number> (137)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (137)
0.883

>  <HBA_Count> (137)
3

>  <HBD_Count> (137)
0

>  <Num_RotatableBonds> (137)
2

>  <Name> (137)
Asenapine maleate.cdx

$$$$
Benazepril hydrochloride.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1983    6.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    6.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    2.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    4.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189    5.4932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4566    6.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431    7.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954    7.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078    8.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    7.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731    5.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1410    6.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4951    5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8826    4.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415    4.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2127    5.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8252    6.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663    6.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    1.8457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 18 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (138)
172

>  <Formula> (138)
C24H29ClN2O5

>  <MolWeight> (138)
460.95046

>  <Item Name> (138)
Benazepril hydrochloride

>  <Catalog Number> (138)
S1284

>  <Synonyms> (138)
Lotensin

>  <Target> (138)
RAAS

>  <Form> (138)
Hydrochloride

>  <URL> (138)
http://www.selleckchem.com/products/Benazepril-hydrochloride.html

>  <CAS Number> (138)
86541-74-4

>  <ALogP> (138)
1.003

>  <HBA_Count> (138)
4

>  <HBD_Count> (138)
1

>  <Num_RotatableBonds> (138)
10

>  <Name> (138)
Benazepril hydrochloride.cdx

$$$$
Celastrol.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (139)
176

>  <Formula> (139)
C29H38O4

>  <MolWeight> (139)
450.60962

>  <Item Name> (139)
Celastrol

>  <Catalog Number> (139)
S1290

>  <Synonyms> (139)
N/A

>  <Target> (139)
Proteasome

>  <Form> (139)
Free Base

>  <URL> (139)
http://www.selleckchem.com/products/Celastrol.html

>  <CAS Number> (139)
34157-83-0

>  <ALogP> (139)
5.475

>  <HBA_Count> (139)
2

>  <HBD_Count> (139)
1

>  <Num_RotatableBonds> (139)
1

>  <Name> (139)
Celastrol.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/05221716292D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6769    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (140)
177

>  <Formula> (140)
C21H27Cl3N2O3

>  <MolWeight> (140)
461.80968

>  <Item Name> (140)
Cetirizine Dihydrochloride

>  <Catalog Number> (140)
S1291

>  <Synonyms> (140)
Zyrtec, Reactine

>  <Target> (140)
Histamine Receptor

>  <Form> (140)
Dihydrochloride

>  <URL> (140)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (140)
83881-52-1

>  <ALogP> (140)
1.217

>  <HBA_Count> (140)
2

>  <HBD_Count> (140)
0

>  <Num_RotatableBonds> (140)
8

>  <Name> (140)
CETIRIZINE DI HCL.cdx

$$$$
Cilnidipine.cdx
csChFnd80/05221716292D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (141)
178

>  <Formula> (141)
C27H28N2O7

>  <MolWeight> (141)
492.52042

>  <Item Name> (141)
Cilnidipine

>  <Catalog Number> (141)
S1293

>  <Synonyms> (141)
FRC 8653

>  <Target> (141)
Calcium Channel

>  <Form> (141)
Free Base

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

>  <CAS Number> (141)
132203-70-4

>  <ALogP> (141)
3.686

>  <HBA_Count> (141)
5

>  <HBD_Count> (141)
1

>  <Num_RotatableBonds> (141)
12

>  <Name> (141)
Cilnidipine.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/05221716292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (142)
182

>  <Formula> (142)
C21H24ClNO

>  <MolWeight> (142)
341.87436

>  <Item Name> (142)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (142)
S1869

>  <Synonyms> (142)
Priligy, LY-210448 hydrochloride

>  <Target> (142)
5-HT Receptor

>  <Form> (142)
Hydrochloride

>  <URL> (142)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (142)
129938-20-1

>  <ALogP> (142)
4.917

>  <HBA_Count> (142)
1

>  <HBD_Count> (142)
0

>  <Num_RotatableBonds> (142)
6

>  <Name> (142)
Dapoxetine hydrochloride.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (143)
183

>  <Formula> (143)
C10H8Cl3N3O

>  <MolWeight> (143)
292.54902

>  <Item Name> (143)
Anagrelide hydrochloride

>  <Catalog Number> (143)
S3172

>  <Synonyms> (143)
N/A

>  <Target> (143)
PDE

>  <Form> (143)
Hydrochloride

>  <URL> (143)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (143)
58579-51-4

>  <ALogP> (143)
2.347

>  <HBA_Count> (143)
2

>  <HBD_Count> (143)
1

>  <Num_RotatableBonds> (143)
0

>  <Name> (143)
Anagrelide hydrochloride.cdx

$$$$
Felodipine.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (144)
185

>  <Formula> (144)
C18H19Cl2NO4

>  <MolWeight> (144)
384.25376

>  <Item Name> (144)
Felodipine (Plendil)

>  <Catalog Number> (144)
S1885

>  <Synonyms> (144)
Renedil, Feloday

>  <Target> (144)
NULL

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
72509-76-3

>  <ALogP> (144)
3.549

>  <HBA_Count> (144)
4

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
6

>  <Name> (144)
Felodipine.cdx

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/05221716292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (145)
197

>  <Formula> (145)
C14H10Cl2NNaO2

>  <MolWeight> (145)
318.13047

>  <Item Name> (145)
Diclofenac Sodium

>  <Catalog Number> (145)
S1903

>  <Synonyms> (145)
Voltaren, Solaraze, Ecofenac

>  <Target> (145)
COX

>  <Form> (145)
Sodium Salt

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

>  <CAS Number> (145)
15307-79-6

>  <ALogP> (145)
2.899

>  <HBA_Count> (145)
0

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
4

>  <Name> (145)
ARTHROTEC (diclofenac sodium).cdx

$$$$
Flutamide .cdx
csChFnd80/05221716292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (146)
199

>  <Formula> (146)
C11H11F3N2O3

>  <MolWeight> (146)
276.2118496

>  <Item Name> (146)
Flutamide (Eulexin)

>  <Catalog Number> (146)
S1908

>  <Synonyms> (146)
Flutamin, Drogenil

>  <Target> (146)
P450

>  <Form> (146)
Free Base

>  <URL> (146)
http://www.selleckchem.com/products/Flutamide(Eulexin).html

>  <CAS Number> (146)
13311-84-7

>  <ALogP> (146)
2.916

>  <HBA_Count> (146)
1

>  <HBD_Count> (146)
1

>  <Num_RotatableBonds> (146)
4

>  <Name> (146)
Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (147)
200

>  <Formula> (147)
C24H25FNNaO4

>  <MolWeight> (147)
433.4477732

>  <Item Name> (147)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (147)
S1909

>  <Synonyms> (147)
Vastin

>  <Target> (147)
HMG-CoA Reductase

>  <Form> (147)
Sodium

>  <URL> (147)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (147)
93957-55-2

>  <ALogP> (147)
2.77

>  <HBA_Count> (147)
0

>  <HBD_Count> (147)
2

>  <Num_RotatableBonds> (147)
8

>  <Name> (147)
FLUVASTATIN SODIUM.cdx

$$$$
Irsogladine.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (148)
206

>  <Formula> (148)
C9H7Cl2N5

>  <MolWeight> (148)
256.09138

>  <Item Name> (148)
Irsogladine

>  <Catalog Number> (148)
S1929

>  <Synonyms> (148)
N/A

>  <Target> (148)
AChR,PDE

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
57381-26-7

>  <ALogP> (148)
2.443

>  <HBA_Count> (148)
3

>  <HBD_Count> (148)
2

>  <Num_RotatableBonds> (148)
1

>  <Name> (148)
Irsogladine.cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/05221716292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (149)
209

>  <Formula> (149)
C13H17ClN2

>  <MolWeight> (149)
236.74048

>  <Item Name> (149)
Medetomidine HCl

>  <Catalog Number> (149)
S3060

>  <Synonyms> (149)
N/A

>  <Target> (149)
Adrenergic Receptor

>  <Form> (149)
HCl

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

>  <CAS Number> (149)
86347-15-1

>  <ALogP> (149)
3.515

>  <HBA_Count> (149)
1

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
2

>  <Name> (149)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    9.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (150)
210

>  <Formula> (150)
C18H26ClN3O3

>  <MolWeight> (150)
367.87034

>  <Item Name> (150)
Prucalopride

>  <Catalog Number> (150)
S2875

>  <Synonyms> (150)
N/A

>  <Target> (150)
5-HT Receptor

>  <Form> (150)
Free Base

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

>  <CAS Number> (150)
179474-81-8

>  <ALogP> (150)
1.056

>  <HBA_Count> (150)
3

>  <HBD_Count> (150)
2

>  <Num_RotatableBonds> (150)
6

>  <Name> (150)
Prucalopride.cdx

$$$$
Cilostazol.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (151)
211

>  <Formula> (151)
C20H27N5O2

>  <MolWeight> (151)
369.46068

>  <Item Name> (151)
Cilostazol

>  <Catalog Number> (151)
S1294

>  <Synonyms> (151)
Pletal

>  <Target> (151)
PDE

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
73963-72-1

>  <ALogP> (151)
3.23

>  <HBA_Count> (151)
5

>  <HBD_Count> (151)
1

>  <Num_RotatableBonds> (151)
7

>  <Name> (151)
Cilostazol.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6629    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (152)
217

>  <Formula> (152)
C24H32O4

>  <MolWeight> (152)
384.50848

>  <Item Name> (152)
Megestrol Acetate

>  <Catalog Number> (152)
S1304

>  <Synonyms> (152)
Megace, Megace ES

>  <Target> (152)
Androgen Receptor

>  <Form> (152)
Free Base

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

>  <CAS Number> (152)
595-33-5

>  <ALogP> (152)
3.505

>  <HBA_Count> (152)
4

>  <HBD_Count> (152)
0

>  <Num_RotatableBonds> (152)
3

>  <Name> (152)
Megestrol Acetate.cdx

$$$$
Alizarin.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (153)
221

>  <Formula> (153)
C14H8O4

>  <MolWeight> (153)
240.21092

>  <Item Name> (153)
Alizarin

>  <Catalog Number> (153)
S2526

>  <Synonyms> (153)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (153)
P450 (e.g. CYP17)

>  <Form> (153)
Free Base

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

>  <CAS Number> (153)
72-48-0

>  <ALogP> (153)
2.324

>  <HBA_Count> (153)
2

>  <HBD_Count> (153)
2

>  <Num_RotatableBonds> (153)
0

>  <Name> (153)
Alizarin.cdx

$$$$
Costunolide.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (154)
222

>  <Formula> (154)
C15H20O2

>  <MolWeight> (154)
232.3181

>  <Item Name> (154)
Costunolide

>  <Catalog Number> (154)
S1319

>  <Synonyms> (154)
N/A

>  <Target> (154)
Telomerase

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
553-21-9

>  <ALogP> (154)
4.022

>  <HBA_Count> (154)
2

>  <HBD_Count> (154)
0

>  <Num_RotatableBonds> (154)
0

>  <Name> (154)
Costunolide.cdx

$$$$
Dexamethasone.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (155)
223

>  <Formula> (155)
C22H29FO5

>  <MolWeight> (155)
392.4610632

>  <Item Name> (155)
Dexamethasone

>  <Catalog Number> (155)
S1322

>  <Synonyms> (155)
Decadron

>  <Target> (155)
IL Receptor

>  <Form> (155)
Free Base

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

>  <CAS Number> (155)
50-02-2

>  <ALogP> (155)
1.708

>  <HBA_Count> (155)
2

>  <HBD_Count> (155)
2

>  <Num_RotatableBonds> (155)
2

>  <Name> (155)
Dexamethasone.cdx

$$$$
Doxazosin mesylate.cdx
csChFnd80/05221716292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    9.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   10.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    5.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    5.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    6.7949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2806    4.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    6.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   10.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806   11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806   11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9254    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5005    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (156)
224

>  <Formula> (156)
C24H29N5O8S

>  <MolWeight> (156)
547.58076

>  <Item Name> (156)
Doxazosin mesylate

>  <Catalog Number> (156)
S1324

>  <Synonyms> (156)
Cardura, Carduran

>  <Target> (156)
Adrenergic Receptor

>  <Form> (156)
Mesylate

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

>  <CAS Number> (156)
77883-43-3

>  <ALogP> (156)
2.071

>  <HBA_Count> (156)
7

>  <HBD_Count> (156)
1

>  <Num_RotatableBonds> (156)
4

>  <Name> (156)
Doxazosin mesylate.cdx

$$$$
Etodolac.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.4653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    5.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    3.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (157)
225

>  <Formula> (157)
C17H21NO3

>  <MolWeight> (157)
287.35354

>  <Item Name> (157)
Etodolac (Lodine)

>  <Catalog Number> (157)
S1328

>  <Synonyms> (157)
Lodine, Lodine XL

>  <Target> (157)
COX
COX

>  <Form> (157)
Free Base

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

>  <CAS Number> (157)
41340-25-4

>  <ALogP> (157)
3.723

>  <HBA_Count> (157)
2

>  <HBD_Count> (157)
1

>  <Num_RotatableBonds> (157)
4

>  <Name> (157)
Etodolac.cdx

$$$$
Etomidate.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0189    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    3.6032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0912    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (158)
226

>  <Formula> (158)
C14H16N2O2

>  <MolWeight> (158)
244.28904

>  <Item Name> (158)
Etomidate

>  <Catalog Number> (158)
S1329

>  <Synonyms> (158)
Amidate

>  <Target> (158)
GABA Receptor

>  <Form> (158)
Free Base

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

>  <CAS Number> (158)
33125-97-2

>  <ALogP> (158)
2.379

>  <HBA_Count> (158)
3

>  <HBD_Count> (158)
0

>  <Num_RotatableBonds> (158)
5

>  <Name> (158)
Etomidate.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/05221716292D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (159)
229

>  <Formula> (159)
C17H19ClF3NO

>  <MolWeight> (159)
345.7870696

>  <Item Name> (159)
Fluoxetine  HCl

>  <Catalog Number> (159)
S1333

>  <Synonyms> (159)
Prozac, Sarafem

>  <Target> (159)
5-HT Receptor

>  <Form> (159)
Hydrochloride

>  <URL> (159)
http://www.selleckchem.com/products/Fluoxetine-hydrochloride.html

>  <CAS Number> (159)
56296-78-7

>  <ALogP> (159)
4.415

>  <HBA_Count> (159)
1

>  <HBD_Count> (159)
1

>  <Num_RotatableBonds> (159)
7

>  <Name> (159)
Fluoxetine hydrochloride.cdx

$$$$
Genistein.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (160)
232

>  <Formula> (160)
C15H10O5

>  <MolWeight> (160)
270.2369

>  <Item Name> (160)
Genistein

>  <Catalog Number> (160)
S1342

>  <Synonyms> (160)
N/A

>  <Target> (160)
Topoisomerase
EGFR

>  <Form> (160)
Free Base

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

>  <CAS Number> (160)
446-72-0

>  <ALogP> (160)
2.14

>  <HBA_Count> (160)
2

>  <HBD_Count> (160)
3

>  <Num_RotatableBonds> (160)
1

>  <Name> (160)
Genistein.cdx

$$$$
Glimepiride.cdx
csChFnd80/05221716292D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (161)
234

>  <Formula> (161)
C24H34N4O5S

>  <MolWeight> (161)
490.61556

>  <Item Name> (161)
Glimepiride

>  <Catalog Number> (161)
S1344

>  <Synonyms> (161)
Amaryl, Glista OD

>  <Target> (161)
DPP-4

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
93479-97-1

>  <ALogP> (161)
3.781

>  <HBA_Count> (161)
5

>  <HBD_Count> (161)
3

>  <Num_RotatableBonds> (161)
7

>  <Name> (161)
Glimepiride.cdx

$$$$
TG100-115.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (162)
235

>  <Formula> (162)
C18H14N6O2

>  <MolWeight> (162)
346.34276

>  <Item Name> (162)
TG100-115

>  <Catalog Number> (162)
S1352

>  <Synonyms> (162)
N/A

>  <Target> (162)
PI3K

>  <Form> (162)
Free Base

>  <URL> (162)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (162)
677297-51-7

>  <ALogP> (162)
2.687

>  <HBA_Count> (162)
4

>  <HBD_Count> (162)
4

>  <Num_RotatableBonds> (162)
2

>  <Name> (162)
TG100-115.cdx

$$$$
Ketoconazole.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (163)
236

>  <Formula> (163)
C26H28Cl2N4O4

>  <MolWeight> (163)
531.43092

>  <Item Name> (163)
Ketoconazole

>  <Catalog Number> (163)
S1353

>  <Synonyms> (163)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (163)
P450

>  <Form> (163)
Free Base

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

>  <CAS Number> (163)
65277-42-1

>  <ALogP> (163)
3.61

>  <HBA_Count> (163)
5

>  <HBD_Count> (163)
0

>  <Num_RotatableBonds> (163)
7

>  <Name> (163)
Ketoconazole.cdx

$$$$
Lansoprazole.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (164)
237

>  <Formula> (164)
C16H14F3N3O2S

>  <MolWeight> (164)
369.3614696

>  <Item Name> (164)
Lansoprazole

>  <Catalog Number> (164)
S1354

>  <Synonyms> (164)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (164)
Proton Pump

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
103577-45-3

>  <ALogP> (164)
3.442

>  <HBA_Count> (164)
4

>  <HBD_Count> (164)
1

>  <Num_RotatableBonds> (164)
6

>  <Name> (164)
Lansoprazole.cdx

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    8.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (165)
239

>  <Formula> (165)
C22H23ClN2O2

>  <MolWeight> (165)
382.88322

>  <Item Name> (165)
Loratadine

>  <Catalog Number> (165)
S1358

>  <Synonyms> (165)
Alavert, Claritin

>  <Target> (165)
Histamine Receptor

>  <Form> (165)
Free Base

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

>  <CAS Number> (165)
79794-75-5

>  <ALogP> (165)
5

>  <HBA_Count> (165)
3

>  <HBD_Count> (165)
0

>  <Num_RotatableBonds> (165)
2

>  <Name> (165)
Loratadine(Alavert, Claritin).cdx

$$$$
mgcd265.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3028    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8863    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    4.8976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (166)
240

>  <Formula> (166)
C26H20FN5O2S2

>  <MolWeight> (166)
517.5977032

>  <Item Name> (166)
MGCD-265

>  <Catalog Number> (166)
S1361

>  <Synonyms> (166)
N/A

>  <Target> (166)
c-Met, VEGFR, Tie-2

>  <Form> (166)
Free Base

>  <URL> (166)
http://www.selleckchem.com/products/MGCD-265.html

>  <CAS Number> (166)
875337-44-3

>  <ALogP> (166)
6.037

>  <HBA_Count> (166)
4

>  <HBD_Count> (166)
2

>  <Num_RotatableBonds> (166)
8

>  <Name> (166)
mgcd265.cdx

$$$$
ON-01910.cdx
csChFnd80/05221716292D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.1073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (167)
241

>  <Formula> (167)
C21H24NNaO8S

>  <MolWeight> (167)
473.47193

>  <Item Name> (167)
Rigosertib (ON-01910)

>  <Catalog Number> (167)
S1362

>  <Synonyms> (167)
ON-01910

>  <Target> (167)
PLK

>  <Form> (167)
Sodium Salt

>  <URL> (167)
http://www.selleckchem.com/products/ON-01910.html

>  <CAS Number> (167)
1225497-78-8

>  <ALogP> (167)
0.632

>  <HBA_Count> (167)
6

>  <HBD_Count> (167)
1

>  <Num_RotatableBonds> (167)
11

>  <Name> (167)
ON-01910.cdx

$$$$
KI8751.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (168)
242

>  <Formula> (168)
C24H18F3N3O4

>  <MolWeight> (168)
469.4126296

>  <Item Name> (168)
Ki8751

>  <Catalog Number> (168)
S1363

>  <Synonyms> (168)
N/A

>  <Target> (168)
VEGFR, c-Kit, PDGFR

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/Ki8751.html

>  <CAS Number> (168)
228559-41-9

>  <ALogP> (168)
4.853

>  <HBA_Count> (168)
5

>  <HBD_Count> (168)
2

>  <Num_RotatableBonds> (168)
6

>  <Name> (168)
KI8751.cdx

$$$$
BMS707035.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7040    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (169)
245

>  <Formula> (169)
C17H19FN4O5S

>  <MolWeight> (169)
410.4199632

>  <Item Name> (169)
BMS-707035

>  <Catalog Number> (169)
S1366

>  <Synonyms> (169)
N/A

>  <Target> (169)
Integrase

>  <Form> (169)
Free Base

>  <URL> (169)
http://www.selleckchem.com/products/BMS-707035.html

>  <CAS Number> (169)
729607-74-3

>  <ALogP> (169)
0.385

>  <HBA_Count> (169)
5

>  <HBD_Count> (169)
2

>  <Num_RotatableBonds> (169)
4

>  <Name> (169)
BMS707035.cdx

$$$$
Amonafide.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (170)
246

>  <Formula> (170)
C16H17N3O2

>  <MolWeight> (170)
283.32508

>  <Item Name> (170)
Amonafide

>  <Catalog Number> (170)
S1367

>  <Synonyms> (170)
AS1413, Xanafide, Quinamed

>  <Target> (170)
Topoisomerase

>  <Form> (170)
Free Base

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

>  <CAS Number> (170)
69408-81-7

>  <ALogP> (170)
1.162

>  <HBA_Count> (170)
2

>  <HBD_Count> (170)
1

>  <Num_RotatableBonds> (170)
3

>  <Name> (170)
Amonafide.cdx

$$$$
Gestodene.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  2  0  0  0  0
  5 16  1  1  0  0  0
 10 17  1  6  0  0  0
  9 18  1  1  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 11 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 24 25  3  0  0  0  0
 12 26  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (171)
249

>  <Formula> (171)
C21H26O2

>  <MolWeight> (171)
310.42994

>  <Item Name> (171)
Gestodene

>  <Catalog Number> (171)
S1376

>  <Synonyms> (171)
N/A

>  <Target> (171)
Estrogen/progestogen Receptor

>  <Form> (171)
Free Base

>  <URL> (171)
http://www.selleckchem.com/products/Gestodene.html

>  <CAS Number> (171)
60282-87-3

>  <ALogP> (171)
4.462

>  <HBA_Count> (171)
1

>  <HBD_Count> (171)
0

>  <Num_RotatableBonds> (171)
1

>  <Name> (171)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/05221716292D

 34 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9942    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274    7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    6.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    7.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    1.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7771    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  6  0  0  0
 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
 12 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
  9 32  1  1  0  0  0
 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (172)
250

>  <Formula> (172)
C24H30O3

>  <MolWeight> (172)
366.4932

>  <Item Name> (172)
Drospirenone

>  <Catalog Number> (172)
S1377

>  <Synonyms> (172)
Angeliq

>  <Target> (172)
Estrogen/progestogen Receptor

>  <Form> (172)
Free Base

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

>  <CAS Number> (172)
67392-87-4

>  <ALogP> (172)
3.383

>  <HBA_Count> (172)
3

>  <HBD_Count> (172)
0

>  <Num_RotatableBonds> (172)
0

>  <Name> (172)
Drospirenone.cdx

$$$$
Isotretinoin.cdx
csChFnd80/05221716292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    4.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (173)
251

>  <Formula> (173)
C20H28O2

>  <MolWeight> (173)
300.43512

>  <Item Name> (173)
Isotretinoin

>  <Catalog Number> (173)
S1379

>  <Synonyms> (173)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (173)
Hydroxylase

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
4759-48-2

>  <ALogP> (173)
5.551

>  <HBA_Count> (173)
1

>  <HBD_Count> (173)
0

>  <Num_RotatableBonds> (173)
5

>  <Name> (173)
Isotretinoin.cdx

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/05221716292D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   15.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   14.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (174)
252

>  <Formula> (174)
C37H48N4O5

>  <MolWeight> (174)
628.80082

>  <Item Name> (174)
Lopinavir (ABT-378)

>  <Catalog Number> (174)
S1380

>  <Synonyms> (174)
ABT-378

>  <Target> (174)
HIV Protease

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
192725-17-0

>  <ALogP> (174)
4.926

>  <HBA_Count> (174)
4

>  <HBD_Count> (174)
4

>  <Num_RotatableBonds> (174)
15

>  <Name> (174)
LOPINAVIR (lopinavir).cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (175)
254

>  <Formula> (175)
C18H21ClN2

>  <MolWeight> (175)
300.82574

>  <Item Name> (175)
Mianserin hydrochloride

>  <Catalog Number> (175)
S1382

>  <Synonyms> (175)
Bolvidon, Norval, Tolvon

>  <Target> (175)
Histamine Receptor(HT receptor)

>  <Form> (175)
Hydrochloride

>  <URL> (175)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

>  <CAS Number> (175)
21535-47-7

>  <ALogP> (175)
4.088

>  <HBA_Count> (175)
0

>  <HBD_Count> (175)
0

>  <Num_RotatableBonds> (175)
0

>  <Name> (175)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/05221716292D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    4.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (176)
255

>  <Formula> (176)
C27H33ClFN3O10

>  <MolWeight> (176)
614.0164232

>  <Item Name> (176)
Mosapride citrate

>  <Catalog Number> (176)
S1385

>  <Synonyms> (176)
TAK-370, AS-4370, Gasmot

>  <Target> (176)
5-HT Receptor

>  <Form> (176)
Citrate

>  <URL> (176)
http://www.selleckchem.com/products/Mosapride-citrate.html

>  <CAS Number> (176)
112885-42-4

>  <ALogP> (176)
-1.422

>  <HBA_Count> (176)
6

>  <HBD_Count> (176)
2

>  <Num_RotatableBonds> (176)
12

>  <Name> (176)
Mosapride citrate.cdx

$$$$
Nafamostat mesylate.cdx
csChFnd80/05221716292D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9930    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (177)
256

>  <Formula> (177)
C21H25N5O8S2

>  <MolWeight> (177)
539.5819

>  <Item Name> (177)
Nafamostat mesylate

>  <Catalog Number> (177)
S1386

>  <Synonyms> (177)
Futhan, FUT-175

>  <Target> (177)
Proteasome

>  <Form> (177)
Dimesylate

>  <URL> (177)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (177)
82956-11-4

>  <ALogP> (177)
1.364

>  <HBA_Count> (177)
2

>  <HBD_Count> (177)
3

>  <Num_RotatableBonds> (177)
6

>  <Name> (177)
Nafamostat mesylate.cdx

$$$$
Omeprazole.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.6289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.0884    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (178)
258

>  <Formula> (178)
C17H19N3O3S

>  <MolWeight> (178)
345.41606

>  <Item Name> (178)
Omeprazole (Prilosec)

>  <Catalog Number> (178)
S1389

>  <Synonyms> (178)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (178)
Proton Pump, ATPase

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
73590-58-6

>  <ALogP> (178)
2.904

>  <HBA_Count> (178)
5

>  <HBD_Count> (178)
1

>  <Num_RotatableBonds> (178)
5

>  <Name> (178)
Omeprazole.cdx

$$$$
Pelitinib.cdx
csChFnd80/05221716292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (179)
260

>  <Formula> (179)
C24H23ClFN5O2

>  <MolWeight> (179)
467.9231232

>  <Item Name> (179)
Pelitinib (EKB-569)

>  <Catalog Number> (179)
S1392

>  <Synonyms> (179)
WAY-EKB 569

>  <Target> (179)
EGFR

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
257933-82-7

>  <ALogP> (179)
4.455

>  <HBA_Count> (179)
3

>  <HBD_Count> (179)
2

>  <Num_RotatableBonds> (179)
8

>  <Name> (179)
Pelitinib.cdx

$$$$
resveratrol.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (180)
262

>  <Formula> (180)
C14H12O3

>  <MolWeight> (180)
228.24328

>  <Item Name> (180)
Resveratrol

>  <Catalog Number> (180)
S1396

>  <Synonyms> (180)
N/A

>  <Target> (180)
Sirtuin

>  <Form> (180)
Free Base

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

>  <CAS Number> (180)
501-36-0

>  <ALogP> (180)
3.09

>  <HBA_Count> (180)
0

>  <HBD_Count> (180)
3

>  <Num_RotatableBonds> (180)
2

>  <Name> (180)
resveratrol.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/05221716292D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    6.5177    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (181)
263

>  <Formula> (181)
C32H53BrN2O4

>  <MolWeight> (181)
609.67822

>  <Item Name> (181)
Rocuronium bromide

>  <Catalog Number> (181)
S1397

>  <Synonyms> (181)
Zemuron, Esmeron

>  <Target> (181)
AChR

>  <Form> (181)
Bromide

>  <URL> (181)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (181)
119302-91-9

>  <ALogP> (181)
0.282

>  <HBA_Count> (181)
3

>  <HBD_Count> (181)
1

>  <Num_RotatableBonds> (181)
6

>  <Name> (181)
Rocuronium bromide.cdx

$$$$
Stavudine.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.1380    2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    2.7798    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0593    4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.0166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6976    3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    2.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502    0.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7576    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574    0.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1652    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (182)
264

>  <Formula> (182)
C10H12N2O4

>  <MolWeight> (182)
224.21328

>  <Item Name> (182)
Stavudine (d4T)

>  <Catalog Number> (182)
S1398

>  <Synonyms> (182)
Zerit

>  <Target> (182)
Reverse Transcriptase

>  <Form> (182)
Free Base

>  <URL> (182)
http://www.selleckchem.com/products/Stavudine.html

>  <CAS Number> (182)
3056-17-5

>  <ALogP> (182)
-0.515

>  <HBA_Count> (182)
3

>  <HBD_Count> (182)
2

>  <Num_RotatableBonds> (182)
2

>  <Name> (182)
Stavudine.cdx

$$$$
Tenofovir(PMPA).cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7838    3.1104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7939    4.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7738    4.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7738    2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 19  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (183)
266

>  <Formula> (183)
C9H14N5O4P

>  <MolWeight> (183)
287.212321

>  <Item Name> (183)
Tenofovir (Viread)

>  <Catalog Number> (183)
S1401

>  <Synonyms> (183)
Viread

>  <Target> (183)
Reverse Transcriptase

>  <Form> (183)
Free Base

>  <URL> (183)
http://www.selleckchem.com/products/Tenofovir.html

>  <CAS Number> (183)
147127-20-6

>  <ALogP> (183)
-0.772

>  <HBA_Count> (183)
4

>  <HBD_Count> (183)
1

>  <Num_RotatableBonds> (183)
5

>  <Name> (183)
Tenofovir(PMPA).cdx

$$$$
S1130.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.2972    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    7.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    6.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    5.5104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7179    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    7.3249    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  9  1  0  0  0  0
 13 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (184)
267

>  <Formula> (184)
C20H19BrN4O3

>  <MolWeight> (184)
443.29386

>  <Item Name> (184)
YM155 (Sepantronium Bromide)

>  <Catalog Number> (184)
S1130

>  <Synonyms> (184)
N/A

>  <Target> (184)
Survivin

>  <Form> (184)
Bromide

>  <URL> (184)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (184)
781661-94-7

>  <ALogP> (184)
-0.733

>  <HBA_Count> (184)
5

>  <HBD_Count> (184)
0

>  <Num_RotatableBonds> (184)
5

>  <Name> (184)
S1130.cdx

$$$$
Trilostane.cdx
csChFnd80/05221716292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4138    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6262    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0511    3.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4760    3.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4760    5.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2635    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    5.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    4.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386    6.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    2.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  3  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (185)
269

>  <Formula> (185)
C20H27NO3

>  <MolWeight> (185)
329.43328

>  <Item Name> (185)
Trilostane

>  <Catalog Number> (185)
S1404

>  <Synonyms> (185)
Vetoryl

>  <Target> (185)
Dehydrogenase

>  <Form> (185)
Free Base

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

>  <CAS Number> (185)
13647-35-3

>  <ALogP> (185)
2.434

>  <HBA_Count> (185)
1

>  <HBD_Count> (185)
2

>  <Num_RotatableBonds> (185)
0

>  <Name> (185)
Trilostane.cdx

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (186)
274

>  <Formula> (186)
C16H18ClNO6S2

>  <MolWeight> (186)
419.90022

>  <Item Name> (186)
Clopidogrel (Plavix)

>  <Catalog Number> (186)
S1415

>  <Synonyms> (186)
Iscover

>  <Target> (186)
P2 Receptor

>  <Form> (186)
Sulfate

>  <URL> (186)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

>  <CAS Number> (186)
120202-66-6

>  <ALogP> (186)
3.128

>  <HBA_Count> (186)
2

>  <HBD_Count> (186)
0

>  <Num_RotatableBonds> (186)
4

>  <Name> (186)
Clopidogrel bisulfate.cdx

$$$$
Droxinostat.cdx
csChFnd80/05221716292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (187)
276

>  <Formula> (187)
C11H14ClNO3

>  <MolWeight> (187)
243.68676

>  <Item Name> (187)
Droxinostat

>  <Catalog Number> (187)
S1422

>  <Synonyms> (187)
N/A

>  <Target> (187)
HDAC

>  <Form> (187)
Free Base

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

>  <CAS Number> (187)
99873-43-5

>  <ALogP> (187)
2.4

>  <HBA_Count> (187)
2

>  <HBD_Count> (187)
1

>  <Num_RotatableBonds> (187)
5

>  <Name> (187)
Droxinostat.cdx

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/05221716292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (188)
277

>  <Formula> (188)
C24H35Cl2N3O4

>  <MolWeight> (188)
500.4584

>  <Item Name> (188)
Ranolazine dihydrochloride

>  <Catalog Number> (188)
S1425

>  <Synonyms> (188)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (188)
Calcium Channel

>  <Form> (188)
Dihydrochloride

>  <URL> (188)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (188)
95635-56-6

>  <ALogP> (188)
3.755

>  <HBA_Count> (188)
3

>  <HBD_Count> (188)
2

>  <Num_RotatableBonds> (188)
9

>  <Name> (188)
Ranolazine dihydrochloride.cdx

$$$$
Repaglinide.cdx
csChFnd80/05221716292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (189)
278

>  <Formula> (189)
C27H36N2O4

>  <MolWeight> (189)
452.58574

>  <Item Name> (189)
Repaglinide

>  <Catalog Number> (189)
S1426

>  <Synonyms> (189)
Prandin, GlucoNorm, NovoNorm

>  <Target> (189)
Potassium Channel

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
135062-02-1

>  <ALogP> (189)
5.307

>  <HBA_Count> (189)
3

>  <HBD_Count> (189)
1

>  <Num_RotatableBonds> (189)
10

>  <Name> (189)
Repaglinide.cdx

$$$$
Rolipram.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3810    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (190)
279

>  <Formula> (190)
C16H21NO3

>  <MolWeight> (190)
275.34284

>  <Item Name> (190)
Rolipram

>  <Catalog Number> (190)
S1430

>  <Synonyms> (190)
N/A

>  <Target> (190)
PDE

>  <Form> (190)
Free Base

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

>  <CAS Number> (190)
61413-54-5

>  <ALogP> (190)
2.349

>  <HBA_Count> (190)
3

>  <HBD_Count> (190)
1

>  <Num_RotatableBonds> (190)
4

>  <Name> (190)
Rolipram.cdx

$$$$
A 922500.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8785    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0112    4.7670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3012    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6281    6.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644    7.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (191)
280

>  <Formula> (191)
C26H24N2O4

>  <MolWeight> (191)
428.47976

>  <Item Name> (191)
A 922500

>  <Catalog Number> (191)
S2674

>  <Synonyms> (191)
N/A

>  <Target> (191)
Diacylglycerol Acyltransferase 1

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (191)
959122-11-3

>  <ALogP> (191)
4.636

>  <HBA_Count> (191)
3

>  <HBD_Count> (191)
2

>  <Num_RotatableBonds> (191)
6

>  <Name> (191)
A 922500.cdx

$$$$
Sildenafil citrate.cdx
csChFnd80/05221716292D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   11.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    9.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   14.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0163    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    5.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (192)
281

>  <Formula> (192)
C28H38N6O11S

>  <MolWeight> (192)
666.69992

>  <Item Name> (192)
Sildenafil citrate

>  <Catalog Number> (192)
S1431

>  <Synonyms> (192)
Viagra, Revatio

>  <Target> (192)
PDE

>  <Form> (192)
Citrate

>  <URL> (192)
http://www.selleckchem.com/products/Sildenafil-citrate.html

>  <CAS Number> (192)
171599-83-0

>  <ALogP> (192)
-2.107

>  <HBA_Count> (192)
9

>  <HBD_Count> (192)
1

>  <Num_RotatableBonds> (192)
12

>  <Name> (192)
Sildenafil citrate.cdx

$$$$

csChFnd80/05221716292D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -8.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -5.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (193)
282

>  <Formula> (193)
C18H27N3O6S

>  <MolWeight> (193)
413.48848

>  <Item Name> (193)
Sumatriptan succinate

>  <Catalog Number> (193)
S1432

>  <Synonyms> (193)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (193)
5-HT Receptor

>  <Form> (193)
Succinate

>  <URL> (193)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

>  <CAS Number> (193)
103628-48-4

>  <ALogP> (193)
-1.958

>  <HBA_Count> (193)
4

>  <HBD_Count> (193)
2

>  <Num_RotatableBonds> (193)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521   11.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    8.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    7.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (194)
283

>  <Formula> (194)
C21H24ClN2NaO4S

>  <MolWeight> (194)
458.93403

>  <Item Name> (194)
Tianeptine sodium

>  <Catalog Number> (194)
S1436

>  <Synonyms> (194)
Stablon, Coaxil, Tatinol

>  <Target> (194)
5-HT Receptor

>  <Form> (194)
Sodium Salt

>  <URL> (194)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (194)
30123-17-2

>  <ALogP> (194)
2.453

>  <HBA_Count> (194)
2

>  <HBD_Count> (194)
1

>  <Num_RotatableBonds> (194)
8

>  <Name> (194)
Tianeptine sodium salt.cdx

$$$$
Topiramate.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (195)
284

>  <Formula> (195)
C12H21NO8S

>  <MolWeight> (195)
339.36204

>  <Item Name> (195)
Topiramate

>  <Catalog Number> (195)
S1438

>  <Synonyms> (195)
Topamax

>  <Target> (195)
Carbonic Anhydrase

>  <Form> (195)
Free Base

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

>  <CAS Number> (195)
97240-79-4

>  <ALogP> (195)
-1.932

>  <HBA_Count> (195)
6

>  <HBD_Count> (195)
1

>  <Num_RotatableBonds> (195)
3

>  <Name> (195)
Topiramate.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/05221716292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (196)
286

>  <Formula> (196)
C17H28ClNO2

>  <MolWeight> (196)
313.86272

>  <Item Name> (196)
Venlafaxine HCl

>  <Catalog Number> (196)
S1441

>  <Synonyms> (196)
Effexor, Efexor

>  <Target> (196)
5-HT Receptor

>  <Form> (196)
Hydrochloride

>  <URL> (196)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

>  <CAS Number> (196)
99300-78-4

>  <ALogP> (196)
3.404

>  <HBA_Count> (196)
1

>  <HBD_Count> (196)
0

>  <Num_RotatableBonds> (196)
5

>  <Name> (196)
Venlafaxine hydrochloride.cdx

$$$$
Voriconazole.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (197)
287

>  <Formula> (197)
C16H14F3N5O

>  <MolWeight> (197)
349.3104696

>  <Item Name> (197)
Voriconazole

>  <Catalog Number> (197)
S1442

>  <Synonyms> (197)
Vfend

>  <Target> (197)
P450

>  <Form> (197)
Free Base

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

>  <CAS Number> (197)
137234-62-9

>  <ALogP> (197)
2.071

>  <HBA_Count> (197)
4

>  <HBD_Count> (197)
0

>  <Num_RotatableBonds> (197)
5

>  <Name> (197)
Voriconazole.cdx

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/05221716292D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (198)
291

>  <Formula> (198)
C31H31ClFN7O2

>  <MolWeight> (198)
588.0749432

>  <Item Name> (198)
Aurora A Inhibitor I

>  <Catalog Number> (198)
S1451

>  <Synonyms> (198)
N/A

>  <Target> (198)
Aurora Kinase

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (198)
1158838-45-9

>  <ALogP> (198)
5.621

>  <HBA_Count> (198)
4

>  <HBD_Count> (198)
3

>  <Num_RotatableBonds> (198)
9

>  <Name> (198)
Aurora A Inhibitor I.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (199)
292

>  <Formula> (199)
C30H33ClN4O2

>  <MolWeight> (199)
517.06162

>  <Item Name> (199)
Ispinesib (SB-715992)

>  <Catalog Number> (199)
S1452

>  <Synonyms> (199)
N/A

>  <Target> (199)
Kinesin

>  <Form> (199)
Free Base

>  <URL> (199)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (199)
336113-53-2

>  <ALogP> (199)
5.259

>  <HBA_Count> (199)
3

>  <HBD_Count> (199)
1

>  <Num_RotatableBonds> (199)
9

>  <Name> (199)
Ispinesib, SB-715992.cdx

$$$$
Tipifarnib.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (200)
293

>  <Formula> (200)
C27H22Cl2N4O

>  <MolWeight> (200)
489.39578

>  <Item Name> (200)
Tipifarnib (Zarnestra)

>  <Catalog Number> (200)
S1453

>  <Synonyms> (200)
R115777

>  <Target> (200)
Farnesyltransferase, Ras

>  <Form> (200)
Free Base

>  <URL> (200)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

>  <CAS Number> (200)
192185-72-1

>  <ALogP> (200)
4.808

>  <HBA_Count> (200)
2

>  <HBD_Count> (200)
1

>  <Num_RotatableBonds> (200)
4

>  <Name> (200)
Tipifarnib.cdx

$$$$
PHA-6806320.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   11.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763    9.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    8.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272   10.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952   10.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    6.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    6.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8504    7.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4716    4.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2050    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5481    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1857    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4944    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1726    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5207    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (201)
294

>  <Formula> (201)
C28H35N7O2

>  <MolWeight> (201)
501.6232

>  <Item Name> (201)
PHA-680632

>  <Catalog Number> (201)
S1454

>  <Synonyms> (201)
N/A

>  <Target> (201)
Aurora Kinase

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/PHA-680632.html

>  <CAS Number> (201)
398493-79-3

>  <ALogP> (201)
4.339

>  <HBA_Count> (201)
3

>  <HBD_Count> (201)
3

>  <Num_RotatableBonds> (201)
6

>  <Name> (201)
PHA-6806320.cdx

$$$$
SB207499.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176    3.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9699    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9653    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176    3.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6699    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    5.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    6.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7767    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5940    0.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702    2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6699    1.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  3  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (202)
295

>  <Formula> (202)
C20H25NO4

>  <MolWeight> (202)
343.4168

>  <Item Name> (202)
Cilomilast (SB-207499)

>  <Catalog Number> (202)
S1455

>  <Synonyms> (202)
N/A

>  <Target> (202)
PDE

>  <Form> (202)
Free Base

>  <URL> (202)
http://www.selleckchem.com/products/Cilomilast(SB-207499).html

>  <CAS Number> (202)
153259-65-5

>  <ALogP> (202)
4.174

>  <HBA_Count> (202)
3

>  <HBD_Count> (202)
0

>  <Num_RotatableBonds> (202)
5

>  <Name> (202)
SB207499.cdx

$$$$
Thiazovivin.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.9611    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    0.5082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    2.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7009    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (203)
297

>  <Formula> (203)
C15H13N5OS

>  <MolWeight> (203)
311.36162

>  <Item Name> (203)
Thiazovivin

>  <Catalog Number> (203)
S1459

>  <Synonyms> (203)
N/A

>  <Target> (203)
ROCK

>  <Form> (203)
Free Base

>  <URL> (203)
http://www.selleckchem.com/products/Thiazovivin.html

>  <CAS Number> (203)
1226056-71-8

>  <ALogP> (203)
2.357

>  <HBA_Count> (203)
4

>  <HBD_Count> (203)
2

>  <Num_RotatableBonds> (203)
5

>  <Name> (203)
Thiazovivin.cdx

$$$$
sp600125.cdx
csChFnd80/05221716292D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
>  <Mol_ID> (204)
298

>  <Formula> (204)
C14H8N2O

>  <MolWeight> (204)
220.22612

>  <Item Name> (204)
SP600125

>  <Catalog Number> (204)
S1460

>  <Synonyms> (204)
N/A

>  <Target> (204)
JNK

>  <Form> (204)
Free Base

>  <URL> (204)
http://www.selleckchem.com/products/SP600125.html

>  <CAS Number> (204)
129-56-6

>  <ALogP> (204)
2.994

>  <HBA_Count> (204)
2

>  <HBD_Count> (204)
1

>  <Num_RotatableBonds> (204)
0

>  <Name> (204)
sp600125.cdx

$$$$
FG-4592.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (205)
299

>  <Formula> (205)
C19H16N2O5

>  <MolWeight> (205)
352.34074

>  <Item Name> (205)
Roxadustat (FG-4592)

>  <Catalog Number> (205)
S1007

>  <Synonyms> (205)
N/A

>  <Target> (205)
HIF

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/fg-4592.html

>  <CAS Number> (205)
808118-40-3

>  <ALogP> (205)
2.306

>  <HBA_Count> (205)
4

>  <HBD_Count> (205)
2

>  <Num_RotatableBonds> (205)
5

>  <Name> (205)
FG-4592.cdx

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.5240    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    5.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    7.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    4.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    7.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    9.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8613    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819    9.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    3.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.6538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    3.1753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1694    3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    5.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  1  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (206)
303

>  <Formula> (206)
C21H25ClFN3O4

>  <MolWeight> (206)
437.8923032

>  <Item Name> (206)
Moxifloxacin hydrochloride

>  <Catalog Number> (206)
S1465

>  <Synonyms> (206)
Avelox, Avalox

>  <Target> (206)
Topoisomerase

>  <Form> (206)
Hydrochloride

>  <URL> (206)
http://www.selleckchem.com/products/Moxifloxacin.html

>  <CAS Number> (206)
186826-86-8

>  <ALogP> (206)
-0.32

>  <HBA_Count> (206)
3

>  <HBD_Count> (206)
1

>  <Num_RotatableBonds> (206)
4

>  <Name> (206)
Moxifloxacin hydrochloride.cdx

$$$$
TSU-68 (SU6668).cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    6.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2895    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    6.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2895    8.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (207)
305

>  <Formula> (207)
C18H18N2O3

>  <MolWeight> (207)
310.34712

>  <Item Name> (207)
TSU-68 (SU6668, Orantinib)

>  <Catalog Number> (207)
S1470

>  <Synonyms> (207)
SU6668

>  <Target> (207)
VEGFR, PDGFR , FGFR

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (207)
252916-29-3

>  <ALogP> (207)
2.868

>  <HBA_Count> (207)
2

>  <HBD_Count> (207)
2

>  <Num_RotatableBonds> (207)
4

>  <Name> (207)
TSU-68 (SU6668).cdx

$$$$
FCE28073.cdx
csChFnd80/05221716292D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5661    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    7.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    5.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (208)
306

>  <Formula> (208)
C18H23FN2O5S

>  <MolWeight> (208)
398.4490232

>  <Item Name> (208)
Safinamide Mesylate (FCE28073)

>  <Catalog Number> (208)
S1472

>  <Synonyms> (208)
FCE-28073(R-isomer), PNU-151774E, NW-1015

>  <Target> (208)
MAO

>  <Form> (208)
Mesylate

>  <URL> (208)
http://www.selleckchem.com/products/Safinamide-mesilate.html

>  <CAS Number> (208)
202825-46-5

>  <ALogP> (208)
2.064

>  <HBA_Count> (208)
2

>  <HBD_Count> (208)
2

>  <Num_RotatableBonds> (208)
7

>  <Name> (208)
FCE28073.cdx

$$$$
GSK429286A.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (209)
307

>  <Formula> (209)
C21H16F4N4O2

>  <MolWeight> (209)
432.3709528

>  <Item Name> (209)
GSK429286A

>  <Catalog Number> (209)
S1474

>  <Synonyms> (209)
N/A

>  <Target> (209)
ROCK

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/GSK429286A.html

>  <CAS Number> (209)
864082-47-3

>  <ALogP> (209)
3.033

>  <HBA_Count> (209)
3

>  <HBD_Count> (209)
3

>  <Num_RotatableBonds> (209)
4

>  <Name> (209)
GSK429286A.cdx

$$$$
AS-703026.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0949    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
M  END
>  <Mol_ID> (210)
308

>  <Formula> (210)
C15H15FIN3O3

>  <MolWeight> (210)
431.2007732

>  <Item Name> (210)
Pimasertib (AS-703026)

>  <Catalog Number> (210)
S1475

>  <Synonyms> (210)
N/A

>  <Target> (210)
MEK

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/AS703026.html

>  <CAS Number> (210)
1236699-92-5

>  <ALogP> (210)
1.171

>  <HBA_Count> (210)
2

>  <HBD_Count> (210)
4

>  <Num_RotatableBonds> (210)
6

>  <Name> (210)
AS-703026.cdx

$$$$
SB525334.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    5.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    6.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    2.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (211)
309

>  <Formula> (211)
C21H21N5

>  <MolWeight> (211)
343.42494

>  <Item Name> (211)
SB 525334

>  <Catalog Number> (211)
S1476

>  <Synonyms> (211)
N/A

>  <Target> (211)
TGF-beta/Smad

>  <Form> (211)
Free Base

>  <URL> (211)
http://www.selleckchem.com/products/SB-525334.html

>  <CAS Number> (211)
356559-20-1

>  <ALogP> (211)
4.305

>  <HBA_Count> (211)
4

>  <HBD_Count> (211)
1

>  <Num_RotatableBonds> (211)
3

>  <Name> (211)
SB525334.cdx

$$$$
VX-222.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.0929    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8805    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3054    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5094    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9343    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1425    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    8.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    7.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471    8.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3471    8.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   10.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (212)
310

>  <Formula> (212)
C25H35NO4S

>  <MolWeight> (212)
445.6147

>  <Item Name> (212)
VX-222 (VCH-222, Lomibuvir)

>  <Catalog Number> (212)
S1480

>  <Synonyms> (212)
VCH222

>  <Target> (212)
HCV Protease

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/VX-222.html

>  <CAS Number> (212)
1026785-55-6

>  <ALogP> (212)
6.021

>  <HBA_Count> (212)
2

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
6

>  <Name> (212)
VX-222.cdx

$$$$
LY-335979.cdx
csChFnd80/05221716292D

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   13.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3432   13.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5545   12.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   11.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   10.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   10.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   12.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   13.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   12.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   11.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    9.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432   14.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432   15.9236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432   15.9236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    7.3409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    7.3409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    5.9409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 11 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 22 18  1  1  0  0  0
 26 37  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (213)
311

>  <Formula> (213)
C32H34Cl3F2N3O2

>  <MolWeight> (213)
636.9870664

>  <Item Name> (213)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (213)
S1481

>  <Synonyms> (213)
RS-33295-198

>  <Target> (213)
P-gp

>  <Form> (213)
Trihydrochloride

>  <URL> (213)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (213)
167465-36-3

>  <ALogP> (213)
5.845

>  <HBA_Count> (213)
2

>  <HBD_Count> (213)
1

>  <Num_RotatableBonds> (213)
6

>  <Name> (213)
LY-335979.cdx

$$$$
BMS-790052.cdx
csChFnd80/05221716292D

 54 59  0  0  0  0  0  0  0  0999 V2000
   12.5495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5495    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0447    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1447    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8447    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1447    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2398    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    4.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    4.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    2.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3942    2.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3942    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627    4.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    1.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8398    2.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6212    4.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    5.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5229    4.9933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8544    4.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6773    5.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8544    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5229    6.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2855    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6501    2.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3520    2.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5837    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9483    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1525    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0813    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4459    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3794    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7441    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  6  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 34 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 35 39  1  6  0  0  0
 23 27  1  6  0  0  0
M  END
>  <Mol_ID> (214)
312

>  <Formula> (214)
C40H50N8O6

>  <MolWeight> (214)
738.875

>  <Item Name> (214)
Daclatasvir (BMS-790052)

>  <Catalog Number> (214)
S1482

>  <Synonyms> (214)
N/A

>  <Target> (214)
HCV Protease

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (214)
1009119-64-5

>  <ALogP> (214)
5.048

>  <HBA_Count> (214)
8

>  <HBD_Count> (214)
4

>  <Num_RotatableBonds> (214)
13

>  <Name> (214)
BMS-790052.cdx

$$$$
MC-1568.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0199    2.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2324    1.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (215)
314

>  <Formula> (215)
C17H15FN2O3

>  <MolWeight> (215)
314.3110032

>  <Item Name> (215)
MC1568

>  <Catalog Number> (215)
S1484

>  <Synonyms> (215)
N/A

>  <Target> (215)
HDAC

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/MC1568.html

>  <CAS Number> (215)
852475-26-4

>  <ALogP> (215)
2.981

>  <HBA_Count> (215)
2

>  <HBD_Count> (215)
1

>  <Num_RotatableBonds> (215)
5

>  <Name> (215)
MC-1568.cdx

$$$$
HMN-214.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.8976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (216)
315

>  <Formula> (216)
C22H20N2O5S

>  <MolWeight> (216)
424.4696

>  <Item Name> (216)
HMN-214

>  <Catalog Number> (216)
S1485

>  <Synonyms> (216)
N/A

>  <Target> (216)
PLK

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/HMN-214.html

>  <CAS Number> (216)
173529-46-9

>  <ALogP> (216)
2.282

>  <HBA_Count> (216)
4

>  <HBD_Count> (216)
0

>  <Num_RotatableBonds> (216)
6

>  <Name> (216)
HMN-214.cdx

$$$$
AEE-788.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9868    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820    6.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    5.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820    4.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820    4.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    5.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1795    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5795    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 26 33  1  1  0  0  0
M  END
>  <Mol_ID> (217)
316

>  <Formula> (217)
C27H32N6

>  <MolWeight> (217)
440.58318

>  <Item Name> (217)
AEE788 (NVP-AEE788)

>  <Catalog Number> (217)
S1486

>  <Synonyms> (217)
N/A

>  <Target> (217)
EGFR, Flt, VEGFR, HER2

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/AEE788.html

>  <CAS Number> (217)
497839-62-0

>  <ALogP> (217)
5.042

>  <HBA_Count> (217)
2

>  <HBD_Count> (217)
2

>  <Num_RotatableBonds> (217)
7

>  <Name> (217)
AEE-788.cdx

$$$$
PHA-793887.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.9815    8.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    7.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    5.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    5.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    7.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    8.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    7.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    5.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (218)
317

>  <Formula> (218)
C19H31N5O2

>  <MolWeight> (218)
361.48174

>  <Item Name> (218)
PHA-793887

>  <Catalog Number> (218)
S1487

>  <Synonyms> (218)
N/A

>  <Target> (218)
CDK

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (218)
718630-59-2

>  <ALogP> (218)
1.895

>  <HBA_Count> (218)
3

>  <HBD_Count> (218)
2

>  <Num_RotatableBonds> (218)
4

>  <Name> (218)
PHA-793887.cdx

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/05221716292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    5.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    5.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    7.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    8.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    8.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    6.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5334    9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (219)
318

>  <Formula> (219)
C17H26ClN3O2S

>  <MolWeight> (219)
371.92524

>  <Item Name> (219)
Naratriptan HCl

>  <Catalog Number> (219)
S1488

>  <Synonyms> (219)
Amerge, Naramig

>  <Target> (219)
5-HT Receptor

>  <Form> (219)
Hydrochloride

>  <URL> (219)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

>  <CAS Number> (219)
143388-64-1

>  <ALogP> (219)
2.435

>  <HBA_Count> (219)
2

>  <HBD_Count> (219)
2

>  <Num_RotatableBonds> (219)
5

>  <Name> (219)
Naratriptan Hydrochloride.cdx

$$$$

csChFnd80/05221716292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.8023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -5.5974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730   -6.9898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424   -7.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0424   -6.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1056   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099   -8.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898   -9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6573  -10.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023   -9.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -4.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  7  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (220)
319

>  <Formula> (220)
C14H16ClN3O4S2

>  <MolWeight> (220)
389.87754

>  <Item Name> (220)
PIK-93

>  <Catalog Number> (220)
S1489

>  <Synonyms> (220)
N/A

>  <Target> (220)
PI3K, VEGFR

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (220)
593960-11-3

>  <ALogP> (220)
1.076

>  <HBA_Count> (220)
4

>  <HBD_Count> (220)
3

>  <Num_RotatableBonds> (220)
6

$$$$
AP24534.cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    5.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052    3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412    4.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426    3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8131    5.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990    0.9030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0639    1.7620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6066    3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425    4.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505    5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0522    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (221)
320

>  <Formula> (221)
C29H27F3N6O

>  <MolWeight> (221)
532.5594896

>  <Item Name> (221)
Ponatinib (AP24534)

>  <Catalog Number> (221)
S1490

>  <Synonyms> (221)
N/A

>  <Target> (221)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (221)
943319-70-8

>  <ALogP> (221)
4.884

>  <HBA_Count> (221)
3

>  <HBD_Count> (221)
1

>  <Num_RotatableBonds> (221)
7

>  <Name> (221)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (222)
321

>  <Formula> (222)
C10H12FN5O4

>  <MolWeight> (222)
285.2317832

>  <Item Name> (222)
Fludarabine (Fludara)

>  <Catalog Number> (222)
S1491

>  <Synonyms> (222)
F-ara-A, NSC 118218

>  <Target> (222)
STAT, DNA/RNA Synthesis

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

>  <CAS Number> (222)
21679-14-1

>  <ALogP> (222)
-1.312

>  <HBA_Count> (222)
4

>  <HBD_Count> (222)
4

>  <Num_RotatableBonds> (222)
2

>  <Name> (222)
Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/05221716292D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    8.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   10.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   10.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    6.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483    6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   10.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   11.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694   13.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   12.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    5.4350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   10.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641   12.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273   13.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516   12.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315    9.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7838    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462   10.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215    7.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1361    8.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (223)
322

>  <Formula> (223)
C26H37FN6O6S2

>  <MolWeight> (223)
612.7369832

>  <Item Name> (223)
LY2228820

>  <Catalog Number> (223)
S1494

>  <Synonyms> (223)
N/A

>  <Target> (223)
p38 MAPK

>  <Form> (223)
Mesylate

>  <URL> (223)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (223)
862507-23-1

>  <ALogP> (223)
5.117

>  <HBA_Count> (223)
3

>  <HBD_Count> (223)
2

>  <Num_RotatableBonds> (223)
5

>  <Name> (223)
LY2228820.cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (224)
324

>  <Formula> (224)
C23H31NO7

>  <MolWeight> (224)
433.49474

>  <Item Name> (224)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (224)
S1501

>  <Synonyms> (224)
CellCept, RS 61443, TM-MMF

>  <Target> (224)
Dehydrogenase

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (224)
128794-94-5

>  <ALogP> (224)
3.209

>  <HBA_Count> (224)
6

>  <HBD_Count> (224)
1

>  <Num_RotatableBonds> (224)
10

>  <Name> (224)
CELLCEPT (mycophenolate mofetil).cdx

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (225)
325

>  <Formula> (225)
C10H14N4O4

>  <MolWeight> (225)
254.24256

>  <Item Name> (225)
Dyphylline (Dilor)

>  <Catalog Number> (225)
S1504

>  <Synonyms> (225)
Neothylline, Lufyllin, diprophylline

>  <Target> (225)
PDE

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

>  <CAS Number> (225)
479-18-5

>  <ALogP> (225)
-1.151

>  <HBA_Count> (225)
3

>  <HBD_Count> (225)
2

>  <Num_RotatableBonds> (225)
3

>  <Name> (225)
NEOTHYLLINE (dyphylline).cdx

$$$$
CIALIS (tadalafil).cdx
csChFnd80/05221716292D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  6  0  0  0
  7 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (226)
327

>  <Formula> (226)
C22H19N3O4

>  <MolWeight> (226)
389.40396

>  <Item Name> (226)
Tadalafil (Cialis)

>  <Catalog Number> (226)
S1512

>  <Synonyms> (226)
IC 351

>  <Target> (226)
PDE

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

>  <CAS Number> (226)
171596-29-5

>  <ALogP> (226)
2.183

>  <HBA_Count> (226)
4

>  <HBD_Count> (226)
1

>  <Num_RotatableBonds> (226)
1

>  <Name> (226)
CIALIS (tadalafil).cdx

$$$$
SB 939.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (227)
329

>  <Formula> (227)
C20H30N4O2

>  <MolWeight> (227)
358.4778

>  <Item Name> (227)
SB939 (Pracinostat)

>  <Catalog Number> (227)
S1515

>  <Synonyms> (227)
N/A

>  <Target> (227)
HDAC

>  <Form> (227)
Free Base

>  <URL> (227)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (227)
929016-96-6

>  <ALogP> (227)
3.71

>  <HBA_Count> (227)
2

>  <HBD_Count> (227)
1

>  <Num_RotatableBonds> (227)
10

>  <Name> (227)
SB 939.cdx

$$$$
XL-765.cdx
csChFnd80/05221716292D

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    9.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    3.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7830    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1806    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
>  <Mol_ID> (228)
330

>  <Formula> (228)
C31H29N5O6S

>  <MolWeight> (228)
599.65686

>  <Item Name> (228)
XL765

>  <Catalog Number> (228)
S1523

>  <Synonyms> (228)
N/A

>  <Target> (228)
PI3K, mTOR

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/XL765(SAR245409).html#

>  <CAS Number> (228)
1349796-36-6

>  <ALogP> (228)
5.631

>  <HBA_Count> (228)
8

>  <HBD_Count> (228)
3

>  <Num_RotatableBonds> (228)
10

>  <Name> (228)
XL-765.cdx

$$$$
AT7519.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (229)
331

>  <Formula> (229)
C16H17Cl2N5O2

>  <MolWeight> (229)
382.24448

>  <Item Name> (229)
AT7519

>  <Catalog Number> (229)
S1524

>  <Synonyms> (229)
N/A

>  <Target> (229)
CDK

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/AT7519.html

>  <CAS Number> (229)
844442-38-2

>  <ALogP> (229)
1.599

>  <HBA_Count> (229)
3

>  <HBD_Count> (229)
4

>  <Num_RotatableBonds> (229)
4

>  <Name> (229)
AT7519.cdx

$$$$
MK-1775.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.7278    7.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    4.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    5.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    5.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    6.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    6.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    4.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    4.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    3.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    0.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    3.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8741    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8741    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (230)
332

>  <Formula> (230)
C27H32N8O2

>  <MolWeight> (230)
500.59538

>  <Item Name> (230)
MK-1775

>  <Catalog Number> (230)
S1525

>  <Synonyms> (230)
N/A

>  <Target> (230)
Wee1

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/MK-1775.html

>  <CAS Number> (230)
955365-80-7

>  <ALogP> (230)
4.158

>  <HBA_Count> (230)
4

>  <HBD_Count> (230)
1

>  <Num_RotatableBonds> (230)
7

>  <Name> (230)
MK-1775.cdx

$$$$
AC220.cdx
csChFnd80/05221716292D

 40 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2157    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1525    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4525    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5219    3.5596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6581    5.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2958    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9435    7.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    6.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2823    8.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6299    7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9923    6.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3446    6.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7069    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0592    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0492    5.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6868    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3345    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (231)
333

>  <Formula> (231)
C29H32N6O4S

>  <MolWeight> (231)
560.66718

>  <Item Name> (231)
Quizartinib (AC220)

>  <Catalog Number> (231)
S1526

>  <Synonyms> (231)
N/A

>  <Target> (231)
Flt

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/AC-220.html

>  <CAS Number> (231)
950769-58-1

>  <ALogP> (231)
5.064

>  <HBA_Count> (231)
6

>  <HBD_Count> (231)
2

>  <Num_RotatableBonds> (231)
8

>  <Name> (231)
AC220.cdx

$$$$
s4075.cdx
csChFnd80/05221716292D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (232)
334

>  <Formula> (232)
C10H8N2O2S2Zn

>  <MolWeight> (232)
317.70272

>  <Item Name> (232)
Zinc Pyrithione

>  <Catalog Number> (232)
S4075

>  <Synonyms> (232)
N/A

>  <Target> (232)
Proton Pump

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/zinc-pyrithione.html

>  <CAS Number> (232)
13463-41-7

>  <ALogP> (232)
0.874

>  <HBA_Count> (232)
2

>  <HBD_Count> (232)
0

>  <Num_RotatableBonds> (232)
0

>  <Name> (232)
s4075.cdx

$$$$
A-966492.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    5.9134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9924    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 20 16  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (233)
335

>  <Formula> (233)
C18H17FN4O

>  <MolWeight> (233)
324.3521832

>  <Item Name> (233)
A-966492

>  <Catalog Number> (233)
S2197

>  <Synonyms> (233)
N/A

>  <Target> (233)
PARP

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/A-966492.html

>  <CAS Number> (233)
934162-61-5

>  <ALogP> (233)
2.505

>  <HBA_Count> (233)
2

>  <HBD_Count> (233)
3

>  <Num_RotatableBonds> (233)
3

>  <Name> (233)
A-966492.cdx

$$$$
Hesperadin .cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    4.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    4.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    6.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140    5.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1764    7.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864    8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    7.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5475    9.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   10.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   11.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   12.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   12.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (234)
336

>  <Formula> (234)
C29H32N4O3S

>  <MolWeight> (234)
516.65438

>  <Item Name> (234)
Hesperadin

>  <Catalog Number> (234)
S1529

>  <Synonyms> (234)
N/A

>  <Target> (234)
Aurora Kinase

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/Hesperadin.html

>  <CAS Number> (234)
422513-13-1

>  <ALogP> (234)
4.071

>  <HBA_Count> (234)
3

>  <HBD_Count> (234)
3

>  <Num_RotatableBonds> (234)
8

>  <Name> (234)
Hesperadin .cdx

$$$$
BIX02188.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    5.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    7.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    8.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    8.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1622    5.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3746    5.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3746    7.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5829    5.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <Mol_ID> (235)
337

>  <Formula> (235)
C26H26N4O2

>  <MolWeight> (235)
426.51024

>  <Item Name> (235)
BIX 02188

>  <Catalog Number> (235)
S1530

>  <Synonyms> (235)
N/A

>  <Target> (235)
MEK

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/BIX-02188.html

>  <CAS Number> (235)
1094614-84-2

>  <ALogP> (235)
3.102

>  <HBA_Count> (235)
2

>  <HBD_Count> (235)
3

>  <Num_RotatableBonds> (235)
6

>  <Name> (235)
BIX02188.cdx

$$$$
BIX02189.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    5.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    7.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    8.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    8.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1622    5.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3746    5.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3746    7.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5829    5.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <Mol_ID> (236)
338

>  <Formula> (236)
C27H28N4O2

>  <MolWeight> (236)
440.53682

>  <Item Name> (236)
BIX 02189

>  <Catalog Number> (236)
S1531

>  <Synonyms> (236)
N/A

>  <Target> (236)
MEK

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/BIX-02189.html

>  <CAS Number> (236)
1094614-85-3

>  <ALogP> (236)
3.308

>  <HBA_Count> (236)
2

>  <HBD_Count> (236)
2

>  <Num_RotatableBonds> (236)
6

>  <Name> (236)
BIX02189.cdx

$$$$
AZD7762.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    8.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    6.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1792    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    2.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257    3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8985    5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118    5.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
M  END
>  <Mol_ID> (237)
343

>  <Formula> (237)
C17H19FN4O2S

>  <MolWeight> (237)
362.4217632

>  <Item Name> (237)
AZD7762

>  <Catalog Number> (237)
S1532

>  <Synonyms> (237)
N/A

>  <Target> (237)
Chk

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/AZD7762.html

>  <CAS Number> (237)
860352-01-8

>  <ALogP> (237)
2.009

>  <HBA_Count> (237)
2

>  <HBD_Count> (237)
4

>  <Num_RotatableBonds> (237)
4

>  <Name> (237)
AZD7762.cdx

$$$$
R406 free base.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  2  0  0  0  0
M  END
>  <Mol_ID> (238)
344

>  <Formula> (238)
C22H23FN6O5

>  <MolWeight> (238)
470.4536232

>  <Item Name> (238)
R406(free base)

>  <Catalog Number> (238)
S1533

>  <Synonyms> (238)
N/A

>  <Target> (238)
Syk

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/R406(free-base).html

>  <CAS Number> (238)
841290-80-0

>  <ALogP> (238)
3.881

>  <HBA_Count> (238)
8

>  <HBD_Count> (238)
3

>  <Num_RotatableBonds> (238)
7

>  <Name> (238)
R406 free base.cdx

$$$$
DMXAA.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (239)
345

>  <Formula> (239)
C17H14O4

>  <MolWeight> (239)
282.29066

>  <Item Name> (239)
DMXAA (Vadimezan)

>  <Catalog Number> (239)
S1537

>  <Synonyms> (239)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan

>  <Target> (239)
VDA

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/DMXAA(ASA404).html

>  <CAS Number> (239)
117570-53-3

>  <ALogP> (239)
3.601

>  <HBA_Count> (239)
3

>  <HBD_Count> (239)
0

>  <Num_RotatableBonds> (239)
2

>  <Name> (239)
DMXAA.cdx

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (240)
347

>  <Formula> (240)
C21H25ClO6

>  <MolWeight> (240)
408.8726

>  <Item Name> (240)
Dapagliflozin

>  <Catalog Number> (240)
S1548

>  <Synonyms> (240)
BMS-512148

>  <Target> (240)
SGLT

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/Dapagliflozin.html

>  <CAS Number> (240)
461432-26-8

>  <ALogP> (240)
2.409

>  <HBA_Count> (240)
2

>  <HBD_Count> (240)
4

>  <Num_RotatableBonds> (240)
6

>  <Name> (240)
Dapagliflozin (BMS-512148).cdx

$$$$
Pimobendan.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2903    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.6934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0951    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7474    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9556    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (241)
348

>  <Formula> (241)
C19H18N4O2

>  <MolWeight> (241)
334.37182

>  <Item Name> (241)
Pimobendan (Vetmedin)

>  <Catalog Number> (241)
S1550

>  <Synonyms> (241)
Acardi, pimobendane

>  <Target> (241)
PDE

>  <Form> (241)
Free Base

>  <URL> (241)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

>  <CAS Number> (241)
74150-27-9

>  <ALogP> (241)
2.936

>  <HBA_Count> (241)
4

>  <HBD_Count> (241)
2

>  <Num_RotatableBonds> (241)
3

>  <Name> (241)
Pimobendan.cdx

$$$$
Clarithromycin.cdx
csChFnd80/05221716292D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.3523   10.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3523    8.7176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5642    8.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   10.8207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9911    8.0176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2061    8.7176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2061   10.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9911   10.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    5.9207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9911    6.6176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5673   12.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9911   12.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7792   12.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   14.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    5.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   12.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   10.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   11.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   11.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5436   10.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   12.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9771    7.0873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6771    5.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    5.8749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7771    7.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    8.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6771    8.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9795    9.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747    9.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820    7.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   10.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698    9.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2334    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9334    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2334    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1358    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458    3.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458    4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  2  0  0  0  0
 12 17  1  1  0  0  0
  4 18  1  1  0  0  0
  1 19  1  1  0  0  0
 10 20  1  1  0  0  0
  7 21  1  1  0  0  0
 21 22  1  0  0  0  0
 13 23  1  6  0  0  0
  2 24  1  6  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 33 34  1  6  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 28 37  1  1  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 45 46  1  1  0  0  0
 42 47  1  1  0  0  0
 43 48  1  6  0  0  0
 41 49  1  6  0  0  0
 43 50  1  1  0  0  0
 50 51  1  0  0  0  0
 11 46  1  6  0  0  0
  6 37  1  6  0  0  0
 24 52  1  0  0  0  0
M  END
>  <Mol_ID> (242)
351

>  <Formula> (242)
C38H69NO13

>  <MolWeight> (242)
747.95336

>  <Item Name> (242)
Clarithromycin (Biaxin, Klacid)

>  <Catalog Number> (242)
S2555

>  <Synonyms> (242)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

>  <Target> (242)
P450

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/clarithromycin.html

>  <CAS Number> (242)
81103-11-9

>  <ALogP> (242)
2.2

>  <HBA_Count> (242)
9

>  <HBD_Count> (242)
3

>  <Num_RotatableBonds> (242)
8

>  <Name> (242)
Clarithromycin.cdx

$$$$
AZD 8055.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 22 34  1  6  0  0  0
M  END
>  <Mol_ID> (243)
352

>  <Formula> (243)
C25H31N5O4

>  <MolWeight> (243)
465.54474

>  <Item Name> (243)
AZD8055

>  <Catalog Number> (243)
S1555

>  <Synonyms> (243)
N/A

>  <Target> (243)
mTOR

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/AZD8055.html

>  <CAS Number> (243)
1009298-09-2

>  <ALogP> (243)
3.274

>  <HBA_Count> (243)
6

>  <HBD_Count> (243)
1

>  <Num_RotatableBonds> (243)
5

>  <Name> (243)
AZD 8055.cdx

$$$$
EX527.cdx
csChFnd80/05221716292D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.2978    3.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    3.4087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8590    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (244)
353

>  <Formula> (244)
C13H13ClN2O

>  <MolWeight> (244)
248.70812

>  <Item Name> (244)
EX 527

>  <Catalog Number> (244)
S1541

>  <Synonyms> (244)
SEN0014196

>  <Target> (244)
Sirtuin

>  <Form> (244)
Free Base

>  <URL> (244)
http://www.selleckchem.com/products/EX-527.html

>  <CAS Number> (244)
49843-98-3

>  <ALogP> (244)
3.149

>  <HBA_Count> (244)
1

>  <HBD_Count> (244)
2

>  <Num_RotatableBonds> (244)
1

>  <Name> (244)
EX527.cdx

$$$$
PHT-427.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.4556    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.6893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    2.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0581    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (245)
354

>  <Formula> (245)
C20H31N3O2S2

>  <MolWeight> (245)
409.60904

>  <Item Name> (245)
PHT-427

>  <Catalog Number> (245)
S1556

>  <Synonyms> (245)
N/A

>  <Target> (245)
Akt, PDK-1

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/PHT-427.html

>  <CAS Number> (245)
1191951-57-1

>  <ALogP> (245)
6.296

>  <HBA_Count> (245)
4

>  <HBD_Count> (245)
1

>  <Num_RotatableBonds> (245)
14

>  <Name> (245)
PHT-427.cdx

$$$$
KRN633.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (246)
356

>  <Formula> (246)
C20H21ClN4O4

>  <MolWeight> (246)
416.85814

>  <Item Name> (246)
KRN 633

>  <Catalog Number> (246)
S1557

>  <Synonyms> (246)
N/A

>  <Target> (246)
VEGFR, PDGFR

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/KRN-633.html

>  <CAS Number> (246)
286370-15-8

>  <ALogP> (246)
4.107

>  <HBA_Count> (246)
6

>  <HBD_Count> (246)
2

>  <Num_RotatableBonds> (246)
7

>  <Name> (246)
KRN633.cdx

$$$$
AT7867.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (247)
357

>  <Formula> (247)
C20H20ClN3

>  <MolWeight> (247)
337.8459

>  <Item Name> (247)
AT7867

>  <Catalog Number> (247)
S1558

>  <Synonyms> (247)
N/A

>  <Target> (247)
Akt, S6 kinase

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/AT7867.html

>  <CAS Number> (247)
857531-00-1

>  <ALogP> (247)
3.85

>  <HBA_Count> (247)
1

>  <HBD_Count> (247)
2

>  <Num_RotatableBonds> (247)
3

>  <Name> (247)
AT7867.cdx

$$$$
BMS777607.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 18  1  0  0  0  0
 21 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (248)
358

>  <Formula> (248)
C25H19ClF2N4O4

>  <MolWeight> (248)
512.8925664

>  <Item Name> (248)
BMS 777607

>  <Catalog Number> (248)
S1561

>  <Synonyms> (248)
N/A

>  <Target> (248)
c-Met

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/BMS-777607.html

>  <CAS Number> (248)
1025720-94-8

>  <ALogP> (248)
3.517

>  <HBA_Count> (248)
5

>  <HBD_Count> (248)
2

>  <Num_RotatableBonds> (248)
7

>  <Name> (248)
BMS777607.cdx

$$$$
VX-809.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.3668    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6246    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6246    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2577    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2577    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8908    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8908    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (249)
359

>  <Formula> (249)
C24H18F2N2O5

>  <MolWeight> (249)
452.4069264

>  <Item Name> (249)
VX-809 (Lumacaftor)

>  <Catalog Number> (249)
S1565

>  <Synonyms> (249)
N/A

>  <Target> (249)
CFTR

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/VX-809.html

>  <CAS Number> (249)
936727-05-8

>  <ALogP> (249)
6.411

>  <HBA_Count> (249)
5

>  <HBD_Count> (249)
1

>  <Num_RotatableBonds> (249)
5

>  <Name> (249)
VX-809.cdx

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (250)
360

>  <Formula> (250)
C13H11N3O4

>  <MolWeight> (250)
273.24414

>  <Item Name> (250)
Pomalidomide

>  <Catalog Number> (250)
S1567

>  <Synonyms> (250)
CC-4047

>  <Target> (250)
TNF-alpha, COX

>  <Form> (250)
Free Base

>  <URL> (250)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

>  <CAS Number> (250)
19171-19-8

>  <ALogP> (250)
-0.65

>  <HBA_Count> (250)
4

>  <HBD_Count> (250)
2

>  <Num_RotatableBonds> (250)
1

>  <Name> (250)
ALVESCO (ciclesonide).cdx

$$$$
PD318088.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (251)
361

>  <Formula> (251)
C16H13BrF3IN2O4

>  <MolWeight> (251)
561.0890996

>  <Item Name> (251)
PD318088

>  <Catalog Number> (251)
S1568

>  <Synonyms> (251)
N/A

>  <Target> (251)
MEK

>  <Form> (251)
Free Base

>  <URL> (251)
http://www.selleckchem.com/products/PD318088.html

>  <CAS Number> (251)
391210-00-7

>  <ALogP> (251)
3.327

>  <HBA_Count> (251)
2

>  <HBD_Count> (251)
4

>  <Num_RotatableBonds> (251)
7

>  <Name> (251)
PD318088.cdx

$$$$
KU-60019.cdx
csChFnd80/05221716292D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 25  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (252)
363

>  <Formula> (252)
C30H33N3O5S

>  <MolWeight> (252)
547.66512

>  <Item Name> (252)
KU-60019

>  <Catalog Number> (252)
S1570

>  <Synonyms> (252)
N/A

>  <Target> (252)
ATM

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (252)
925701-49-1

>  <ALogP> (252)
3.818

>  <HBA_Count> (252)
5

>  <HBD_Count> (252)
1

>  <Num_RotatableBonds> (252)
5

>  <Name> (252)
KU-60019.cdx

$$$$
BS-181.cdx
csChFnd80/05221716292D

 29 30  0  0  0  0  0  0  0  0999 V2000
   10.8783    5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    3.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222    3.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2451    4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222    5.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8533    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9198    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2180    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    7.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    9.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   10.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865   12.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   10.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (253)
364

>  <Formula> (253)
C22H33ClN6

>  <MolWeight> (253)
416.99062

>  <Item Name> (253)
BS-181 HCl

>  <Catalog Number> (253)
S1572

>  <Synonyms> (253)
N/A

>  <Target> (253)
CDK

>  <Form> (253)
Hydrochloride

>  <URL> (253)
http://www.selleckchem.com/products/BS-181.html

>  <CAS Number> (253)
1397219-81-6

>  <ALogP> (253)
4.684

>  <HBA_Count> (253)
2

>  <HBD_Count> (253)
3

>  <Num_RotatableBonds> (253)
11

>  <Name> (253)
BS-181.cdx

$$$$
Fasudil HCl.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (254)
365

>  <Formula> (254)
C14H18ClN3O2S

>  <MolWeight> (254)
327.82962

>  <Item Name> (254)
Fasudil HCl (HA-1077)

>  <Catalog Number> (254)
S1573

>  <Synonyms> (254)
AT-877

>  <Target> (254)
ROCK

>  <Form> (254)
Hydrochloride

>  <URL> (254)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (254)
105628-07-7

>  <ALogP> (254)
0.57

>  <HBA_Count> (254)
3

>  <HBD_Count> (254)
1

>  <Num_RotatableBonds> (254)
2

>  <Name> (254)
Fasudil HCl.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    7.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    7.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    7.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    6.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (255)
366

>  <Formula> (255)
C31H37N5O3

>  <MolWeight> (255)
527.65718

>  <Item Name> (255)
BIRB 796 (Doramapimod)

>  <Catalog Number> (255)
S1574

>  <Synonyms> (255)
N/A

>  <Target> (255)
p38 MAPK

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (255)
285983-48-4

>  <ALogP> (255)
5.907

>  <HBA_Count> (255)
4

>  <HBD_Count> (255)
2

>  <Num_RotatableBonds> (255)
8

>  <Name> (255)
BIRB 796 (Doramapimod).cdx

$$$$
RO4929097.cdx
csChFnd80/05221716292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.4687    5.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    3.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    3.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5115    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    4.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195    4.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998    5.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8985    5.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9892    5.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2879    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    6.2818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7169    3.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9256    4.0597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2779    4.4220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993    6.9116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3516    7.2740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    6.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    6.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
>  <Mol_ID> (256)
367

>  <Formula> (256)
C22H20F5N3O3

>  <MolWeight> (256)
469.404516

>  <Item Name> (256)
RO4929097

>  <Catalog Number> (256)
S1575

>  <Synonyms> (256)
RO-4929097

>  <Target> (256)
Y-Secretase

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (256)
847925-91-1

>  <ALogP> (256)
3.184

>  <HBA_Count> (256)
3

>  <HBD_Count> (256)
3

>  <Num_RotatableBonds> (256)
6

>  <Name> (256)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    6.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    7.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    6.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8282    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2233    3.4976    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   16.9209    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9209    4.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 18  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (257)
368

>  <Formula> (257)
C26H21N3O2S

>  <MolWeight> (257)
439.52884

>  <Item Name> (257)
Tie2 kinase inhibitor

>  <Catalog Number> (257)
S1577

>  <Synonyms> (257)
N/A

>  <Target> (257)
Tie-2

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (257)
948557-43-5

>  <ALogP> (257)
4.57

>  <HBA_Count> (257)
4

>  <HBD_Count> (257)
1

>  <Num_RotatableBonds> (257)
5

>  <Name> (257)
Tie 2k inase inhibitor.cdx

$$$$
Altrenogest.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
M  END
>  <Mol_ID> (258)
370

>  <Formula> (258)
C21H26O2

>  <MolWeight> (258)
310.42994

>  <Item Name> (258)
Altrenogest

>  <Catalog Number> (258)
S3167

>  <Synonyms> (258)
N/A

>  <Target> (258)
Estrogen/progestogen Receptor

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (258)
850-52-2

>  <ALogP> (258)
3.561

>  <HBA_Count> (258)
1

>  <HBD_Count> (258)
0

>  <Num_RotatableBonds> (258)
2

>  <Name> (258)
Altrenogest.cdx

$$$$
Apixaban.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.7491    7.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    6.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    7.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749    4.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559    5.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    8.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    9.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   10.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   11.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    9.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   12.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   13.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    5.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    6.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4773    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653    4.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938    2.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6129    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9199    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7889    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (259)
371

>  <Formula> (259)
C25H25N5O4

>  <MolWeight> (259)
459.4971

>  <Item Name> (259)
Apixaban

>  <Catalog Number> (259)
S1593

>  <Synonyms> (259)
N/A

>  <Target> (259)
Factor Xa

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (259)
503612-47-3

>  <ALogP> (259)
2.865

>  <HBA_Count> (259)
5

>  <HBD_Count> (259)
1

>  <Num_RotatableBonds> (259)
5

>  <Name> (259)
Apixaban.cdx

$$$$
Semagacestat.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177    2.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (260)
372

>  <Formula> (260)
C19H27N3O4

>  <MolWeight> (260)
361.43538

>  <Item Name> (260)
Semagacestat (LY450139)

>  <Catalog Number> (260)
S1594

>  <Synonyms> (260)
LY-450139, LY450139

>  <Target> (260)
Gamma-secretase

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (260)
425386-60-3

>  <ALogP> (260)
0.632

>  <HBA_Count> (260)
3

>  <HBD_Count> (260)
3

>  <Num_RotatableBonds> (260)
5

>  <Name> (260)
Semagacestat.cdx

$$$$

csChFnd80/05221716292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (261)
374

>  <Formula> (261)
C27H30Cl2F2N6O

>  <MolWeight> (261)
563.4695064

>  <Item Name> (261)
NVP-BSK805 2HCl

>  <Catalog Number> (261)
S2686

>  <Synonyms> (261)
N/A

>  <Target> (261)
JAK

>  <Form> (261)
HCl

>  <URL> (261)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (261)
1092499-93-8 (free base)

>  <ALogP> (261)
3.92

>  <HBA_Count> (261)
4

>  <HBD_Count> (261)
1

>  <Num_RotatableBonds> (261)
5

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/05221716292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (262)
379

>  <Formula> (262)
C9H13BrN2O2

>  <MolWeight> (262)
261.11572

>  <Item Name> (262)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (262)
S1608

>  <Synonyms> (262)
Mestinon, Regonol

>  <Target> (262)
AChR

>  <Form> (262)
Bromide

>  <URL> (262)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (262)
101-26-8

>  <ALogP> (262)
-1.014

>  <HBA_Count> (262)
2

>  <HBD_Count> (262)
0

>  <Num_RotatableBonds> (262)
2

>  <Name> (262)
MESTINON (pyridostigmine bromide).cdx

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (263)
383

>  <Formula> (263)
C8H5F3N2OS

>  <MolWeight> (263)
234.1983096

>  <Item Name> (263)
Riluzole (Rilutek)

>  <Catalog Number> (263)
S1614

>  <Synonyms> (263)
PK-26124, RP-54274, Rilutek

>  <Target> (263)
Sodium Channel

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

>  <CAS Number> (263)
1744-22-5

>  <ALogP> (263)
3.828

>  <HBA_Count> (263)
2

>  <HBD_Count> (263)
1

>  <Num_RotatableBonds> (263)
2

>  <Name> (263)
RILUZOLE (riluzole).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (264)
384

>  <Formula> (264)
C23H27FN4O2

>  <MolWeight> (264)
410.4844832

>  <Item Name> (264)
Risperidone (Risperdal)

>  <Catalog Number> (264)
S1615

>  <Synonyms> (264)
R 64 766, Risperdal

>  <Target> (264)
5-HT Receptor

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

>  <CAS Number> (264)
106266-06-2

>  <ALogP> (264)
3.317

>  <HBA_Count> (264)
4

>  <HBD_Count> (264)
0

>  <Num_RotatableBonds> (264)
4

>  <Name> (264)
RISPERIDONE (risperidone).cdx

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/05221716292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (265)
389

>  <Formula> (265)
C5H9NO3S

>  <MolWeight> (265)
163.19486

>  <Item Name> (265)
Acetylcysteine

>  <Catalog Number> (265)
S1623

>  <Synonyms> (265)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (265)
AChR

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/Acetylcysteine.html

>  <CAS Number> (265)
616-91-1

>  <ALogP> (265)
-0.578

>  <HBA_Count> (265)
2

>  <HBD_Count> (265)
1

>  <Num_RotatableBonds> (265)
3

>  <Name> (265)
ACETADOTE (acetylcysteine).cdx

$$$$
Naproxen sodium.cdx
csChFnd80/05221716292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (266)
391

>  <Formula> (266)
C14H13NaO3

>  <MolWeight> (266)
252.24099

>  <Item Name> (266)
Naproxen Sodium

>  <Catalog Number> (266)
S1626

>  <Synonyms> (266)
Anaprox, Naprelan

>  <Target> (266)
COX

>  <Form> (266)
Sodium Salt

>  <URL> (266)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (266)
26159-34-2

>  <ALogP> (266)
1.375

>  <HBA_Count> (266)
1

>  <HBD_Count> (266)
0

>  <Num_RotatableBonds> (266)
3

>  <Name> (266)
Naproxen sodium.cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/05221716292D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (267)
395

>  <Formula> (267)
C5H4N4O

>  <MolWeight> (267)
136.11146

>  <Item Name> (267)
Allopurinol (Zyloprim)

>  <Catalog Number> (267)
S1630

>  <Synonyms> (267)
Aloprim

>  <Target> (267)
Others

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

>  <CAS Number> (267)
315-30-0

>  <ALogP> (267)
-2.125

>  <HBA_Count> (267)
3

>  <HBD_Count> (267)
2

>  <Num_RotatableBonds> (267)
0

>  <Name> (267)
ALLOPURINOL (allopurinol).cdx

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/05221716292D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (268)
398

>  <Formula> (268)
C13H18O2

>  <MolWeight> (268)
206.28082

>  <Item Name> (268)
Ibuprofen (Advil)

>  <Catalog Number> (268)
S1638

>  <Synonyms> (268)
Brufen, Nurofen, Motrin

>  <Target> (268)
COX

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (268)
15687-27-1

>  <ALogP> (268)
3.607

>  <HBA_Count> (268)
1

>  <HBD_Count> (268)
0

>  <Num_RotatableBonds> (268)
4

>  <Name> (268)
ACHES-N-PAIN (ibuprofen).cdx

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (269)
403

>  <Formula> (269)
C16H14O3

>  <MolWeight> (269)
254.28056

>  <Item Name> (269)
Ketoprofen (Actron)

>  <Catalog Number> (269)
S1645

>  <Synonyms> (269)
Orudis, Oruvail

>  <Target> (269)
COX

>  <Form> (269)
Free Base

>  <URL> (269)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

>  <CAS Number> (269)
22071-15-4

>  <ALogP> (269)
3.361

>  <HBA_Count> (269)
2

>  <HBD_Count> (269)
0

>  <Num_RotatableBonds> (269)
4

>  <Name> (269)
ACTRON (ketoprofen).cdx

$$$$
AT101.cdx
csChFnd80/05221716292D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (270)
407

>  <Formula> (270)
C32H34O10

>  <MolWeight> (270)
578.60636

>  <Item Name> (270)
AT101

>  <Catalog Number> (270)
S2812

>  <Synonyms> (270)
N/A

>  <Target> (270)
Bcl-2

>  <Form> (270)
acetic acid salt

>  <URL> (270)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (270)
866541-93-7

>  <ALogP> (270)
6.388

>  <HBA_Count> (270)
3

>  <HBD_Count> (270)
6

>  <Num_RotatableBonds> (270)
5

>  <Name> (270)
AT101.cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (271)
408

>  <Formula> (271)
C16H21N3O2

>  <MolWeight> (271)
287.35684

>  <Item Name> (271)
Zolmitriptan (Zomig)

>  <Catalog Number> (271)
S1649

>  <Synonyms> (271)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (271)
5-HT Receptor

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

>  <CAS Number> (271)
139264-17-8

>  <ALogP> (271)
2.457

>  <HBA_Count> (271)
2

>  <HBD_Count> (271)
2

>  <Num_RotatableBonds> (271)
5

>  <Name> (271)
ZOMIG (zolmitriptan).cdx

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (272)
415

>  <Formula> (272)
C19H21N3O5

>  <MolWeight> (272)
371.38714

>  <Item Name> (272)
Isradipine (Dynacirc)

>  <Catalog Number> (272)
S1662

>  <Synonyms> (272)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (272)
Calcium Channel

>  <Form> (272)
Free Base

>  <URL> (272)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

>  <CAS Number> (272)
75695-93-1

>  <ALogP> (272)
2.168

>  <HBA_Count> (272)
7

>  <HBD_Count> (272)
1

>  <Num_RotatableBonds> (272)
6

>  <Name> (272)
DYNACIRC (isradipine).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (273)
416

>  <Formula> (273)
C18H22O2

>  <MolWeight> (273)
270.36608

>  <Item Name> (273)
Estrone

>  <Catalog Number> (273)
S1665

>  <Synonyms> (273)
Oestrone

>  <Target> (273)
Estrogen/progestogen Receptor

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (273)
53-16-7

>  <ALogP> (273)
3.938

>  <HBA_Count> (273)
1

>  <HBD_Count> (273)
1

>  <Num_RotatableBonds> (273)
0

>  <Name> (273)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
Pregnenolone.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (274)
420

>  <Formula> (274)
C21H32O2

>  <MolWeight> (274)
316.47758

>  <Item Name> (274)
Pregnenolone

>  <Catalog Number> (274)
S1914

>  <Synonyms> (274)
N/A

>  <Target> (274)
Estrogen/progestogen Receptor

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/pregnenolone.html

>  <CAS Number> (274)
145-13-1

>  <ALogP> (274)
3.624

>  <HBA_Count> (274)
1

>  <HBD_Count> (274)
1

>  <Num_RotatableBonds> (274)
1

>  <Name> (274)
Pregnenolone.cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (275)
432

>  <Formula> (275)
C9H11F2N3O4

>  <MolWeight> (275)
263.1981464

>  <Item Name> (275)
Gemcitabine (Gemzar)

>  <Catalog Number> (275)
S1714

>  <Synonyms> (275)
Gemzar

>  <Target> (275)
Autophagy,DNA/RNA Synthesis

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (275)
95058-81-4

>  <ALogP> (275)
-1.394

>  <HBA_Count> (275)
3

>  <HBD_Count> (275)
3

>  <Num_RotatableBonds> (275)
2

>  <Name> (275)
GEMCITABINE (gemcitabine).cdx

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (276)
433

>  <Formula> (276)
C15H12N2O

>  <MolWeight> (276)
236.26858

>  <Item Name> (276)
Carbamazepine (Carbatrol)

>  <Catalog Number> (276)
S1693

>  <Synonyms> (276)
Equetro, Tegretol, Biston

>  <Target> (276)
Autophagy,Sodium Channel

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

>  <CAS Number> (276)
298-46-4

>  <ALogP> (276)
2.679

>  <HBA_Count> (276)
1

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
0

>  <Name> (276)
CARBAMAZEPINE (carbamazepine).cdx

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/05221716292D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (277)
436

>  <Formula> (277)
C10H12N4O3

>  <MolWeight> (277)
236.22728

>  <Item Name> (277)
Didanosine (Videx)

>  <Catalog Number> (277)
S1702

>  <Synonyms> (277)
Videx EC

>  <Target> (277)
NULL

>  <Form> (277)
Free Base

>  <URL> (277)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (277)
69655-05-6

>  <ALogP> (277)
-0.844

>  <HBA_Count> (277)
4

>  <HBD_Count> (277)
2

>  <Num_RotatableBonds> (277)
2

>  <Name> (277)
DIDANOSINE (didanosine).cdx

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/05221716292D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (278)
437

>  <Formula> (278)
C16H31NaO4

>  <MolWeight> (278)
310.40471

>  <Item Name> (278)
Divalproex sodium

>  <Catalog Number> (278)
S1703

>  <Synonyms> (278)
Depakote, Epival

>  <Target> (278)
HDAC

>  <Form> (278)
Sodium Salt

>  <URL> (278)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (278)
76584-70-8

>  <ALogP> (278)
4.025

>  <HBA_Count> (278)
1

>  <HBD_Count> (278)
0

>  <Num_RotatableBonds> (278)
10

>  <Name> (278)
DIVALPROEX (divalproex sodium).cdx

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (279)
439

>  <Formula> (279)
C8H11N3O3S

>  <MolWeight> (279)
229.25624

>  <Item Name> (279)
Lamivudine (Epivir)

>  <Catalog Number> (279)
S1706

>  <Synonyms> (279)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (279)
Reverse Transcriptase

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (279)
134678-17-4

>  <ALogP> (279)
-0.59

>  <HBA_Count> (279)
3

>  <HBD_Count> (279)
2

>  <Num_RotatableBonds> (279)
2

>  <Name> (279)
EPIVIR (lamivudine).cdx

$$$$
DCC-2036.cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (280)
443

>  <Formula> (280)
C30H28FN7O3

>  <MolWeight> (280)
553.5868232

>  <Item Name> (280)
DCC-2036 (Rebastinib)

>  <Catalog Number> (280)
S2634

>  <Synonyms> (280)
N/A

>  <Target> (280)
Bcr-Abl

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (280)
1020172-07-9

>  <ALogP> (280)
5.14

>  <HBA_Count> (280)
6

>  <HBD_Count> (280)
3

>  <Num_RotatableBonds> (280)
7

>  <Name> (280)
DCC-2036.cdx

$$$$
FELDENE (piroxicam).cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (281)
444

>  <Formula> (281)
C15H13N3O4S

>  <MolWeight> (281)
331.34642

>  <Item Name> (281)
Piroxicam (Feldene)

>  <Catalog Number> (281)
S1713

>  <Synonyms> (281)
Roxam

>  <Target> (281)
COX

>  <Form> (281)
Free Base

>  <URL> (281)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (281)
36322-90-4

>  <ALogP> (281)
0.501

>  <HBA_Count> (281)
4

>  <HBD_Count> (281)
2

>  <Num_RotatableBonds> (281)
2

>  <Name> (281)
FELDENE (piroxicam).cdx

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/05221716292D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (282)
447

>  <Formula> (282)
C20H32N5O8P

>  <MolWeight> (282)
501.470541

>  <Item Name> (282)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (282)
S1718

>  <Synonyms> (282)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (282)
Reverse Transcriptase

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (282)
142340-99-6

>  <ALogP> (282)
1.666

>  <HBA_Count> (282)
10

>  <HBD_Count> (282)
1

>  <Num_RotatableBonds> (282)
15

>  <Name> (282)
HEPSERA (adefovir dipivoxil).cdx

$$$$
HIVID (zalcitabine).cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (283)
448

>  <Formula> (283)
C9H13N3O3

>  <MolWeight> (283)
211.21782

>  <Item Name> (283)
Zalcitabine

>  <Catalog Number> (283)
S1719

>  <Synonyms> (283)
Hivid, Dideoxycytidine

>  <Target> (283)
Reverse Transcriptase

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Zalcitabine.html

>  <CAS Number> (283)
7481-89-2

>  <ALogP> (283)
-0.991

>  <HBA_Count> (283)
3

>  <HBD_Count> (283)
2

>  <Num_RotatableBonds> (283)
2

>  <Name> (283)
HIVID (zalcitabine).cdx

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/05221716292D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (284)
461

>  <Formula> (284)
C15H14N4O

>  <MolWeight> (284)
266.29786

>  <Item Name> (284)
Nevirapine (Viramune)

>  <Catalog Number> (284)
S1742

>  <Synonyms> (284)
Viramune, BI-RG 587

>  <Target> (284)
Reverse Transcriptase

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (284)
129618-40-2

>  <ALogP> (284)
2.293

>  <HBA_Count> (284)
3

>  <HBD_Count> (284)
1

>  <Num_RotatableBonds> (284)
1

>  <Name> (284)
NEVIRAPINE (nevirapine).cdx

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (285)
462

>  <Formula> (285)
C21H26N2O7

>  <MolWeight> (285)
418.44034

>  <Item Name> (285)
Nimodipine (Nimotop)

>  <Catalog Number> (285)
S1747

>  <Synonyms> (285)
Nimotop

>  <Target> (285)
Autophagy,Calcium Channel

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (285)
66085-59-4

>  <ALogP> (285)
2.361

>  <HBA_Count> (285)
5

>  <HBD_Count> (285)
1

>  <Num_RotatableBonds> (285)
10

>  <Name> (285)
NIMOTOP (nimodipine).cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/05221716292D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   12.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   11.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   11.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   12.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109   12.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872   14.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    5.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109    3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872    5.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 40  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (286)
466

>  <Formula> (286)
C46H54N6O8S2

>  <MolWeight> (286)
883.08636

>  <Item Name> (286)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (286)
S1763

>  <Synonyms> (286)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (286)
Dopamine Receptor

>  <Form> (286)
Fumarate

>  <URL> (286)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (286)
111974-72-2

>  <ALogP> (286)
-0.718

>  <HBA_Count> (286)
6

>  <HBD_Count> (286)
2

>  <Num_RotatableBonds> (286)
14

>  <Name> (286)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (287)
470

>  <Formula> (287)
C18H18ClNS

>  <MolWeight> (287)
315.86022

>  <Item Name> (287)
Chlorprothixene

>  <Catalog Number> (287)
S1771

>  <Synonyms> (287)
Cloxan, Taractan, Truxal

>  <Target> (287)
Dopamine Receptor

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/Chlorprothixene.html

>  <CAS Number> (287)
113-59-7

>  <ALogP> (287)
5.123

>  <HBA_Count> (287)
0

>  <HBD_Count> (287)
0

>  <Num_RotatableBonds> (287)
3

>  <Name> (287)
TARACTAN (chlorprothixene).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (288)
474

>  <Formula> (288)
C8H12N4O5

>  <MolWeight> (288)
244.20468

>  <Item Name> (288)
Azacitidine (Vidaza)

>  <Catalog Number> (288)
S1782

>  <Synonyms> (288)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (288)
DNA/RNA Synthesis

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (288)
320-67-2

>  <ALogP> (288)
-2.505

>  <HBA_Count> (288)
4

>  <HBD_Count> (288)
4

>  <Num_RotatableBonds> (288)
2

>  <Name> (288)
VIDAZA (azacitidine).cdx

$$$$
ALTACE (ramipril).cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (289)
479

>  <Formula> (289)
C23H32N2O5

>  <MolWeight> (289)
416.51058

>  <Item Name> (289)
Ramipril (Altace)

>  <Catalog Number> (289)
S1793

>  <Synonyms> (289)
Tritace

>  <Target> (289)
RAAS

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (289)
87333-19-5

>  <ALogP> (289)
0.308

>  <HBA_Count> (289)
4

>  <HBD_Count> (289)
1

>  <Num_RotatableBonds> (289)
10

>  <Name> (289)
ALTACE (ramipril).cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/05221716292D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    8.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    9.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    9.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    8.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    7.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    8.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    8.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    7.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    4.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    4.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    4.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    4.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (290)
487

>  <Formula> (290)
C28H30N2O8

>  <MolWeight> (290)
522.5464

>  <Item Name> (290)
Azatadine maleate

>  <Catalog Number> (290)
S3186

>  <Synonyms> (290)
N/A

>  <Target> (290)
Histamine Receptor

>  <Form> (290)
Maleate

>  <URL> (290)
http://www.selleckchem.com/products/azatadine-dimaleate.html

>  <CAS Number> (290)
3978-86-7

>  <ALogP> (290)
1.128

>  <HBA_Count> (290)
5

>  <HBD_Count> (290)
0

>  <Num_RotatableBonds> (290)
4

>  <Name> (290)
Azatadine dimaleate.cdx

$$$$
Baricitinib.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    8.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  3  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (291)
488

>  <Formula> (291)
C16H17N7O2S

>  <MolWeight> (291)
371.41688

>  <Item Name> (291)
Baricitinib (LY3009104)

>  <Catalog Number> (291)
S2851

>  <Synonyms> (291)
INCB 28050

>  <Target> (291)
JAK

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (291)
1187594-09-7

>  <ALogP> (291)
0.36

>  <HBA_Count> (291)
5

>  <HBD_Count> (291)
1

>  <Num_RotatableBonds> (291)
5

>  <Name> (291)
Baricitinib.cdx

$$$$
Amlodipine besylate.cdx
csChFnd80/05221716292D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    1.4428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3538    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    3.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (292)
490

>  <Formula> (292)
C26H31ClN2O8S

>  <MolWeight> (292)
567.05094

>  <Item Name> (292)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (292)
S1813

>  <Synonyms> (292)
Istin

>  <Target> (292)
Calcium Channel

>  <Form> (292)
Besylate

>  <URL> (292)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (292)
111470-99-6

>  <ALogP> (292)
2.739

>  <HBA_Count> (292)
5

>  <HBD_Count> (292)
2

>  <Num_RotatableBonds> (292)
11

>  <Name> (292)
Amlodipine besylate.cdx

$$$$
cimetidine.cdx
csChFnd80/05221716292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (293)
494

>  <Formula> (293)
C10H16N6S

>  <MolWeight> (293)
252.33924

>  <Item Name> (293)
Cimetidine (Tagamet)

>  <Catalog Number> (293)
S1845

>  <Synonyms> (293)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (293)
NULL

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (293)
51481-61-9

>  <ALogP> (293)
0.007

>  <HBA_Count> (293)
2

>  <HBD_Count> (293)
3

>  <Num_RotatableBonds> (293)
7

>  <Name> (293)
cimetidine.cdx

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/05221716292D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (294)
500

>  <Formula> (294)
C24H32N2O9

>  <MolWeight> (294)
492.51888

>  <Item Name> (294)
Enalapril maleate (Vasotec)

>  <Catalog Number> (294)
S1941

>  <Synonyms> (294)
Glioten, Renitec

>  <Target> (294)
Opioid Receptor

>  <Form> (294)
Maleate

>  <URL> (294)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (294)
76095-16-4

>  <ALogP> (294)
-0.502

>  <HBA_Count> (294)
6

>  <HBD_Count> (294)
1

>  <Num_RotatableBonds> (294)
12

>  <Name> (294)
LEXXEL (enalapril maleate).cdx

$$$$
Nefiracetam.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (295)
505

>  <Formula> (295)
C14H18N2O2

>  <MolWeight> (295)
246.30492

>  <Item Name> (295)
Nefiracetam (Translon)

>  <Catalog Number> (295)
S1969

>  <Synonyms> (295)
DM 9384, Translon, DZL-221

>  <Target> (295)
GABA Receptor

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

>  <CAS Number> (295)
77191-36-7

>  <ALogP> (295)
1.443

>  <HBA_Count> (295)
2

>  <HBD_Count> (295)
1

>  <Num_RotatableBonds> (295)
3

>  <Name> (295)
Nefiracetam.cdx

$$$$
Nicorandil.cdx
csChFnd80/05221716292D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (296)
506

>  <Formula> (296)
C8H9N3O4

>  <MolWeight> (296)
211.17476

>  <Item Name> (296)
Nicorandil (Ikorel)

>  <Catalog Number> (296)
S1971

>  <Synonyms> (296)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (296)
Potassium Channel

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (296)
65141-46-0

>  <ALogP> (296)
1.758

>  <HBA_Count> (296)
3

>  <HBD_Count> (296)
1

>  <Num_RotatableBonds> (296)
5

>  <Name> (296)
Nicorandil.cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (297)
508

>  <Formula> (297)
C18H24BrNO4

>  <MolWeight> (297)
398.29146

>  <Item Name> (297)
Methscopolamine (Pamine)

>  <Catalog Number> (297)
S1978

>  <Synonyms> (297)
N/A

>  <Target> (297)
AChR

>  <Form> (297)
quaternary-N bromide salt

>  <URL> (297)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (297)
155-41-9

>  <ALogP> (297)
-2.949

>  <HBA_Count> (297)
3

>  <HBD_Count> (297)
1

>  <Num_RotatableBonds> (297)
5

>  <Name> (297)
PAMINE (methscopolamine bromide).cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8466    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (298)
510

>  <Formula> (298)
C23H23ClFNO5

>  <MolWeight> (298)
447.8838232

>  <Item Name> (298)
Elvitegravir (GS-9137)

>  <Catalog Number> (298)
S2001

>  <Synonyms> (298)
N/A

>  <Target> (298)
Integrase

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (298)
697761-98-1

>  <ALogP> (298)
4.665

>  <HBA_Count> (298)
3

>  <HBD_Count> (298)
1

>  <Num_RotatableBonds> (298)
7

>  <Name> (298)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    3.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4983    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3439    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (299)
512

>  <Formula> (299)
C20H21FN6O5

>  <MolWeight> (299)
444.4163432

>  <Item Name> (299)
Raltegravir (MK-0518)

>  <Catalog Number> (299)
S2005

>  <Synonyms> (299)
Isentress

>  <Target> (299)
Integrase

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (299)
518048-05-0

>  <ALogP> (299)
-0.291

>  <HBA_Count> (299)
7

>  <HBD_Count> (299)
3

>  <Num_RotatableBonds> (299)
6

>  <Name> (299)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (300)
513

>  <Formula> (300)
C12H13ClN4

>  <MolWeight> (300)
248.71142

>  <Item Name> (300)
Pyrimethamine

>  <Catalog Number> (300)
S2006

>  <Synonyms> (300)
Daraprim

>  <Target> (300)
NULL

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (300)
58-14-0

>  <ALogP> (300)
2.75

>  <HBA_Count> (300)
2

>  <HBD_Count> (300)
2

>  <Num_RotatableBonds> (300)
2

>  <Name> (300)
pyrimethamine.cdx

$$$$
Synephrine.cdx
csChFnd80/05221716292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (301)
520

>  <Formula> (301)
C9H13NO2

>  <MolWeight> (301)
167.20502

>  <Item Name> (301)
Synephrine (Oxedrine)

>  <Catalog Number> (301)
S2362

>  <Synonyms> (301)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (301)
Androgen Receptor

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (301)
94-07-5

>  <ALogP> (301)
0.615

>  <HBA_Count> (301)
0

>  <HBD_Count> (301)
3

>  <Num_RotatableBonds> (301)
3

>  <Name> (301)
Synephrine.cdx

$$$$
Indirubin.cdx
csChFnd80/05221716292D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (302)
539

>  <Formula> (302)
C16H10N2O2

>  <MolWeight> (302)
262.2628

>  <Item Name> (302)
Indirubin

>  <Catalog Number> (302)
S2386

>  <Synonyms> (302)
N/A

>  <Target> (302)
GSK-3

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (302)
479-41-4

>  <ALogP> (302)
1.876

>  <HBA_Count> (302)
2

>  <HBD_Count> (302)
2

>  <Num_RotatableBonds> (302)
0

>  <Name> (302)
Indirubin.cdx

$$$$
Quercetin.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (303)
543

>  <Formula> (303)
C15H10O7

>  <MolWeight> (303)
302.2357

>  <Item Name> (303)
Quercetin (Sophoretin)

>  <Catalog Number> (303)
S2391

>  <Synonyms> (303)
Meletin, Quercetine

>  <Target> (303)
PI3K, PKC, Src, Sirtuin

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (303)
117-39-5

>  <ALogP> (303)
1.63

>  <HBA_Count> (303)
2

>  <HBD_Count> (303)
5

>  <Num_RotatableBonds> (303)
1

>  <Name> (303)
Quercetin.cdx

$$$$
Naringenin.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (304)
546

>  <Formula> (304)
C15H12O5

>  <MolWeight> (304)
272.25278

>  <Item Name> (304)
Naringenin

>  <Catalog Number> (304)
S2394

>  <Synonyms> (304)
N/A

>  <Target> (304)
P450

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (304)
480-41-1

>  <ALogP> (304)
2.373

>  <HBA_Count> (304)
2

>  <HBD_Count> (304)
3

>  <Num_RotatableBonds> (304)
1

>  <Name> (304)
Naringenin.cdx

$$$$
S-(+)-Rolipram.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (305)
556

>  <Formula> (305)
C16H21NO3

>  <MolWeight> (305)
275.34284

>  <Item Name> (305)
S-(+)-Rolipram

>  <Catalog Number> (305)
S2127

>  <Synonyms> (305)
N/A

>  <Target> (305)
PDE

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/sRolipram.html

>  <CAS Number> (305)
85416-73-5

>  <ALogP> (305)
2.349

>  <HBA_Count> (305)
3

>  <HBD_Count> (305)
1

>  <Num_RotatableBonds> (305)
4

>  <Name> (305)
S-(+)-Rolipram.cdx

$$$$
Roflumilast.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (306)
558

>  <Formula> (306)
C17H14Cl2F2N2O3

>  <MolWeight> (306)
403.2074664

>  <Item Name> (306)
Roflumilast (Daxas)

>  <Catalog Number> (306)
S2131

>  <Synonyms> (306)
Daxas

>  <Target> (306)
PDE

>  <Form> (306)
Free Base

>  <URL> (306)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

>  <CAS Number> (306)
162401-32-3

>  <ALogP> (306)
4.402

>  <HBA_Count> (306)
4

>  <HBD_Count> (306)
1

>  <Num_RotatableBonds> (306)
7

>  <Name> (306)
Roflumilast.cdx

$$$$
E7080.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    5.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    6.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    8.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    8.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8659    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8766    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0741    1.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4954    1.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    3.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9055    4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
>  <Mol_ID> (307)
559

>  <Formula> (307)
C21H19ClN4O4

>  <MolWeight> (307)
426.85296

>  <Item Name> (307)
E7080 (Lenvatinib)

>  <Catalog Number> (307)
S1164

>  <Synonyms> (307)
N/A

>  <Target> (307)
VEGFR

>  <Form> (307)
Free Base

>  <URL> (307)
http://www.selleckchem.com/products/E7080.html

>  <CAS Number> (307)
417716-92-8

>  <ALogP> (307)
2.832

>  <HBA_Count> (307)
5

>  <HBD_Count> (307)
3

>  <Num_RotatableBonds> (307)
6

>  <Name> (307)
E7080.cdx

$$$$
AZD8330.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 11 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (308)
560

>  <Formula> (308)
C16H17FIN3O4

>  <MolWeight> (308)
461.2267532

>  <Item Name> (308)
AZD8330

>  <Catalog Number> (308)
S2134

>  <Synonyms> (308)
N/A

>  <Target> (308)
MEK

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

>  <CAS Number> (308)
869357-68-6

>  <ALogP> (308)
1.653

>  <HBA_Count> (308)
3

>  <HBD_Count> (308)
3

>  <Num_RotatableBonds> (308)
6

>  <Name> (308)
AZD8330.cdx

$$$$
Ethynodiol diacetate.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322    8.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    9.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1683    7.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209    4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4818    6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 22 23  3  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (309)
563

>  <Formula> (309)
C24H32O4

>  <MolWeight> (309)
384.50848

>  <Item Name> (309)
Ethynodiol diacetate

>  <Catalog Number> (309)
S3160

>  <Synonyms> (309)
N/A

>  <Target> (309)
Estrogen/progestogen Receptor

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

>  <CAS Number> (309)
297-76-7

>  <ALogP> (309)
4.973

>  <HBA_Count> (309)
4

>  <HBD_Count> (309)
0

>  <Num_RotatableBonds> (309)
4

>  <Name> (309)
Ethynodiol diacetate.cdx

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/05221716292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (310)
564

>  <Formula> (310)
C17H22ClNO

>  <MolWeight> (310)
291.81568

>  <Item Name> (310)
Atomoxetine HCl

>  <Catalog Number> (310)
S3175

>  <Synonyms> (310)
N/A

>  <Target> (310)
5-HT Receptor

>  <Form> (310)
HCl

>  <URL> (310)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

>  <CAS Number> (310)
82248-59-7

>  <ALogP> (310)
3.959

>  <HBA_Count> (310)
1

>  <HBD_Count> (310)
1

>  <Num_RotatableBonds> (310)
6

>  <Name> (310)
Atomoxetine hydrochloride.cdx

$$$$
BRL54443.cdx
csChFnd80/05221716292D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.4394    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    2.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 13  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (311)
565

>  <Formula> (311)
C14H18N2O

>  <MolWeight> (311)
230.30552

>  <Item Name> (311)
BRL 54443

>  <Catalog Number> (311)
S2852

>  <Synonyms> (311)
N/A

>  <Target> (311)
5-HT Receptor

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/brl-54443.html

>  <CAS Number> (311)
57477-39-1

>  <ALogP> (311)
2.572

>  <HBA_Count> (311)
0

>  <HBD_Count> (311)
2

>  <Num_RotatableBonds> (311)
1

>  <Name> (311)
BRL54443.cdx

$$$$
GSK 1292263.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9629    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1757    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5823    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2563    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1243    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558    2.2418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6855    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6263    3.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0553    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378    2.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    3.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    4.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    3.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 10 13  1  0  0  0  0
  1  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  0  0  0  0
 27 30  1  0  0  0  0
 19 29  1  0  0  0  0
 18 22  1  0  0  0  0
 17 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (312)
566

>  <Formula> (312)
C23H28N4O4S

>  <MolWeight> (312)
456.55782

>  <Item Name> (312)
GSK1292263

>  <Catalog Number> (312)
S2149

>  <Synonyms> (312)
N/A

>  <Target> (312)
GPR

>  <Form> (312)
Free Base

>  <URL> (312)
http://www.selleckchem.com/products/GSK1292263.html

>  <CAS Number> (312)
1032823-75-8

>  <ALogP> (312)
3.893

>  <HBA_Count> (312)
7

>  <HBD_Count> (312)
0

>  <Num_RotatableBonds> (312)
7

>  <Name> (312)
GSK 1292263.cdx

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (313)
570

>  <Formula> (313)
C20H24ClN

>  <MolWeight> (313)
313.86426

>  <Item Name> (313)
Amitriptyline HCl

>  <Catalog Number> (313)
S3183

>  <Synonyms> (313)
N/A

>  <Target> (313)
5-HT Receptor

>  <Form> (313)
HCl

>  <URL> (313)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

>  <CAS Number> (313)
549-18-8

>  <ALogP> (313)
5.154

>  <HBA_Count> (313)
0

>  <HBD_Count> (313)
0

>  <Num_RotatableBonds> (313)
3

>  <Name> (313)
Amitriptyline hydrochloride.cdx

$$$$
KW2449.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    5.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    5.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    5.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2316    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651    5.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6627    2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0321    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (314)
574

>  <Formula> (314)
C20H20N4O

>  <MolWeight> (314)
332.399

>  <Item Name> (314)
KW 2449

>  <Catalog Number> (314)
S2158

>  <Synonyms> (314)
N/A

>  <Target> (314)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/KW-2449.html

>  <CAS Number> (314)
1000669-72-6

>  <ALogP> (314)
2.723

>  <HBA_Count> (314)
2

>  <HBD_Count> (314)
2

>  <Num_RotatableBonds> (314)
3

>  <Name> (314)
KW2449.cdx

$$$$
raf265.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.7422    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    4.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753    7.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0084    5.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0084    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2167    7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4956    6.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4324    7.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    8.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8199    7.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399    8.9094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3874    6.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199    7.7807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
>  <Mol_ID> (315)
576

>  <Formula> (315)
C24H16F6N6O

>  <MolWeight> (315)
518.4138592

>  <Item Name> (315)
RAF265 (CHIR-265)

>  <Catalog Number> (315)
S2161

>  <Synonyms> (315)
N/A

>  <Target> (315)
Raf, VEGFR

>  <Form> (315)
Free Base

>  <URL> (315)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

>  <CAS Number> (315)
927880-90-8

>  <ALogP> (315)
6.469

>  <HBA_Count> (315)
4

>  <HBD_Count> (315)
2

>  <Num_RotatableBonds> (315)
7

>  <Name> (315)
raf265.cdx

$$$$

csChFnd80/05221716292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -3.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9074   -4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1156   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239   -4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1156   -6.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3734   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -9.7124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (316)
577

>  <Formula> (316)
C24H30ClN3O5

>  <MolWeight> (316)
475.9651

>  <Item Name> (316)
ITF2357 (Givinostat)

>  <Catalog Number> (316)
S2170

>  <Synonyms> (316)
N/A

>  <Target> (316)
HDAC

>  <Form> (316)
HCl & hydrate

>  <URL> (316)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

>  <CAS Number> (316)
732302-99-7

>  <ALogP> (316)
4.046

>  <HBA_Count> (316)
3

>  <HBD_Count> (316)
2

>  <Num_RotatableBonds> (316)
9

$$$$
AG14361.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    5.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    9.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    8.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    6.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   10.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    9.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (317)
579

>  <Formula> (317)
C19H20N4O

>  <MolWeight> (317)
320.3883

>  <Item Name> (317)
AG14361

>  <Catalog Number> (317)
S2178

>  <Synonyms> (317)
N/A

>  <Target> (317)
PARP

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/AG14361.html

>  <CAS Number> (317)
328543-09-5

>  <ALogP> (317)
2.576

>  <HBA_Count> (317)
2

>  <HBD_Count> (317)
1

>  <Num_RotatableBonds> (317)
3

>  <Name> (317)
AG14361.cdx

$$$$
LY2784544.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0197    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    5.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    7.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   10.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   10.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (318)
580

>  <Formula> (318)
C23H25ClFN7O

>  <MolWeight> (318)
469.9423032

>  <Item Name> (318)
Gandotinib (LY2784544)

>  <Catalog Number> (318)
S2179

>  <Synonyms> (318)
N/A

>  <Target> (318)
JAK

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/LY2784544.html

>  <CAS Number> (318)
1229236-86-5

>  <ALogP> (318)
3.938

>  <HBA_Count> (318)
4

>  <HBD_Count> (318)
2

>  <Num_RotatableBonds> (318)
6

>  <Name> (318)
LY2784544.cdx

$$$$
MLN2238.cdx
csChFnd80/05221716292D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (319)
581

>  <Formula> (319)
C14H19BCl2N2O4

>  <MolWeight> (319)
361.02866

>  <Item Name> (319)
Ixazomib (MLN2238)

>  <Catalog Number> (319)
S2180

>  <Synonyms> (319)
N/A

>  <Target> (319)
Proteasome

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (319)
1072833-77-2

>  <ALogP> (319)
3.344

>  <HBA_Count> (319)
2

>  <HBD_Count> (319)
2

>  <Num_RotatableBonds> (319)
7

>  <Name> (319)
MLN2238.cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/05221716292D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    0.7154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (320)
584

>  <Formula> (320)
C22H32ClNO3

>  <MolWeight> (320)
393.94738

>  <Item Name> (320)
Oxybutynin chloride

>  <Catalog Number> (320)
S3117

>  <Synonyms> (320)
N/A

>  <Target> (320)
AChR

>  <Form> (320)
Chloride

>  <URL> (320)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (320)
1508-65-2

>  <ALogP> (320)
5.028

>  <HBA_Count> (320)
2

>  <HBD_Count> (320)
0

>  <Num_RotatableBonds> (320)
10

>  <Name> (320)
Oxybutynin chloride.cdx

$$$$
MLN9708.cdx
csChFnd80/05221716292D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (321)
585

>  <Formula> (321)
C20H23BCl2N2O9

>  <MolWeight> (321)
517.12162

>  <Item Name> (321)
MLN9708

>  <Catalog Number> (321)
S2181

>  <Synonyms> (321)
N/A

>  <Target> (321)
Proteasome

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/MLN9708.html

>  <CAS Number> (321)
1201902-80-8

>  <ALogP> (321)
3.497

>  <HBA_Count> (321)
7

>  <HBD_Count> (321)
2

>  <Num_RotatableBonds> (321)
10

>  <Name> (321)
MLN9708.cdx

$$$$
Avasimibe.cdx
csChFnd80/05221716292D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
M  END
>  <Mol_ID> (322)
588

>  <Formula> (322)
C29H43NO4S

>  <MolWeight> (322)
501.72102

>  <Item Name> (322)
Avasimibe (CI-1011)

>  <Catalog Number> (322)
S2187

>  <Synonyms> (322)
CI-1011

>  <Target> (322)
P450

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

>  <CAS Number> (322)
166518-60-1

>  <ALogP> (322)
8.227

>  <HBA_Count> (322)
2

>  <HBD_Count> (322)
1

>  <Num_RotatableBonds> (322)
10

>  <Name> (322)
Avasimibe.cdx

$$$$
AZD8931.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.6827    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  2  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 14 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (323)
589

>  <Formula> (323)
C23H25ClFN5O3

>  <MolWeight> (323)
473.9277032

>  <Item Name> (323)
AZD8931

>  <Catalog Number> (323)
S2192

>  <Synonyms> (323)
N/A

>  <Target> (323)
EGFR, HER2

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/AZD8931.html

>  <CAS Number> (323)
848942-61-0

>  <ALogP> (323)
3.485

>  <HBA_Count> (323)
5

>  <HBD_Count> (323)
2

>  <Num_RotatableBonds> (323)
7

>  <Name> (323)
AZD8931.cdx

$$$$
GSK 461364.cdx
csChFnd80/05221716292D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    7.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    8.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588    6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4206    5.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117    7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    7.8811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    7.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1320    9.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    6.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3541    4.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    3.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5583    3.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4239    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3607    0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7301    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2259    2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6571    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0217    4.3192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7235    5.0660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194    5.3815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (324)
590

>  <Formula> (324)
C27H28F3N5O2S

>  <MolWeight> (324)
543.6037296

>  <Item Name> (324)
GSK461364

>  <Catalog Number> (324)
S2193

>  <Synonyms> (324)
N/A

>  <Target> (324)
PLK

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/GSK461364.html

>  <CAS Number> (324)
929095-18-1

>  <ALogP> (324)
5.125

>  <HBA_Count> (324)
3

>  <HBD_Count> (324)
1

>  <Num_RotatableBonds> (324)
8

>  <Name> (324)
GSK 461364.cdx

$$$$
R406.cdx
csChFnd80/05221716292D

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.0580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196    5.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4288    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6412    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7312    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1288    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (325)
591

>  <Formula> (325)
C28H29FN6O8S

>  <MolWeight> (325)
628.6286632

>  <Item Name> (325)
R406

>  <Catalog Number> (325)
S2194

>  <Synonyms> (325)
N/A

>  <Target> (325)
Syk, Flt

>  <Form> (325)
Besylate

>  <URL> (325)
http://www.selleckchem.com/products/R406.html

>  <CAS Number> (325)
841290-81-1

>  <ALogP> (325)
5.044

>  <HBA_Count> (325)
8

>  <HBD_Count> (325)
3

>  <Num_RotatableBonds> (325)
8

>  <Name> (325)
R406.cdx

$$$$
CYT997.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 10  1  0  0  0  0
  9 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (326)
592

>  <Formula> (326)
C24H30N6O2

>  <MolWeight> (326)
434.534

>  <Item Name> (326)
CYT997

>  <Catalog Number> (326)
S2195

>  <Synonyms> (326)
N/A

>  <Target> (326)
Microtubule Associated

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/CYT997.html

>  <CAS Number> (326)
917111-44-5

>  <ALogP> (326)
3.744

>  <HBA_Count> (326)
5

>  <HBD_Count> (326)
3

>  <Num_RotatableBonds> (326)
9

>  <Name> (326)
CYT997.cdx

$$$$
SGI 1776 free base.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    8.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3288    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0676    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3991    1.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362    0.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (327)
593

>  <Formula> (327)
C20H22F3N5O

>  <MolWeight> (327)
405.4167896

>  <Item Name> (327)
SGI-1776 free base

>  <Catalog Number> (327)
S2198

>  <Synonyms> (327)
N/A

>  <Target> (327)
Pim

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/SGI-1776.html

>  <CAS Number> (327)
1025065-69-3

>  <ALogP> (327)
5.206

>  <HBA_Count> (327)
3

>  <HBD_Count> (327)
1

>  <Num_RotatableBonds> (327)
6

>  <Name> (327)
SGI 1776 free base.cdx

$$$$
BMS817378.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   11.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (328)
594

>  <Formula> (328)
C23H15ClF2N4O3

>  <MolWeight> (328)
468.8400064

>  <Item Name> (328)
BMS 794833

>  <Catalog Number> (328)
S2201

>  <Synonyms> (328)
BMS794833

>  <Target> (328)
c-Met, VEGFR

>  <Form> (328)
Free Base

>  <URL> (328)
http://www.selleckchem.com/products/BMS-794833.html

>  <CAS Number> (328)
1174046-72-0

>  <ALogP> (328)
2.85

>  <HBA_Count> (328)
4

>  <HBD_Count> (328)
3

>  <Num_RotatableBonds> (328)
5

>  <Name> (328)
BMS817378.cdx

$$$$
NVP-BHG712.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    6.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4743    7.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (329)
595

>  <Formula> (329)
C26H20F3N7O

>  <MolWeight> (329)
503.4785096

>  <Item Name> (329)
NVP-BHG712

>  <Catalog Number> (329)
S2202

>  <Synonyms> (329)
N/A

>  <Target> (329)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/NVP-BHG712.html

>  <CAS Number> (329)
940310-85-0

>  <ALogP> (329)
4.871

>  <HBA_Count> (329)
5

>  <HBD_Count> (329)
2

>  <Num_RotatableBonds> (329)
6

>  <Name> (329)
NVP-BHG712.cdx

$$$$
OSI 420.cdx
csChFnd80/05221716292D

 29 30  0  0  0  0  0  0  0  0999 V2000
    8.4828    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  3  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <Mol_ID> (330)
596

>  <Formula> (330)
C21H22ClN3O4

>  <MolWeight> (330)
415.87008

>  <Item Name> (330)
OSI-420 (Desmethyl Erlotinib)

>  <Catalog Number> (330)
S2205

>  <Synonyms> (330)
CP-473420

>  <Target> (330)
EGFR

>  <Form> (330)
Hydrochloride

>  <URL> (330)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

>  <CAS Number> (330)
183320-51-6

>  <ALogP> (330)
4.283

>  <HBA_Count> (330)
5

>  <HBD_Count> (330)
2

>  <Num_RotatableBonds> (330)
9

>  <Name> (330)
OSI 420.cdx

$$$$
PIK 293.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.6470    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.1988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   10.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (331)
597

>  <Formula> (331)
C22H19N7O

>  <MolWeight> (331)
397.43256

>  <Item Name> (331)
PIK-293

>  <Catalog Number> (331)
S2207

>  <Synonyms> (331)
N/A

>  <Target> (331)
PI3K

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/PIK-293.html

>  <CAS Number> (331)
900185-01-5

>  <ALogP> (331)
3.162

>  <HBA_Count> (331)
5

>  <HBD_Count> (331)
1

>  <Num_RotatableBonds> (331)
3

>  <Name> (331)
PIK 293.cdx

$$$$
Formestane.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
 17 20  2  0  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (332)
598

>  <Formula> (332)
C19H26O3

>  <MolWeight> (332)
302.40794

>  <Item Name> (332)
Formestane

>  <Catalog Number> (332)
S2208

>  <Synonyms> (332)
Lentaron(R), 17-dione, CGP-32349, NSC 282175

>  <Target> (332)
Aromatase

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/Formestane.html

>  <CAS Number> (332)
566-48-3

>  <ALogP> (332)
3.036

>  <HBA_Count> (332)
2

>  <HBD_Count> (332)
1

>  <Num_RotatableBonds> (332)
0

>  <Name> (332)
Formestane.cdx

$$$$
AZ 960.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4138    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   11.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    8.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709    9.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   10.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8387    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  1  1  0  0  0
 21 25  1  0  0  0  0
  8 26  3  0  0  0  0
M  END
>  <Mol_ID> (333)
599

>  <Formula> (333)
C18H16F2N6

>  <MolWeight> (333)
354.3566464

>  <Item Name> (333)
AZ 960

>  <Catalog Number> (333)
S2214

>  <Synonyms> (333)
N/A

>  <Target> (333)
JAK

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/AZ-960.html

>  <CAS Number> (333)
905586-69-8

>  <ALogP> (333)
4.495

>  <HBA_Count> (333)
2

>  <HBD_Count> (333)
3

>  <Num_RotatableBonds> (333)
5

>  <Name> (333)
AZ 960.cdx

$$$$
DAPT.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3116    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (334)
600

>  <Formula> (334)
C23H26F2N2O4

>  <MolWeight> (334)
432.4603464

>  <Item Name> (334)
DAPT (GSI-IX)

>  <Catalog Number> (334)
S2215

>  <Synonyms> (334)
GSI-IX

>  <Target> (334)
Gamma-secretase, Beta Amyloid

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (334)
208255-80-5

>  <ALogP> (334)
3.385

>  <HBA_Count> (334)
4

>  <HBD_Count> (334)
2

>  <Num_RotatableBonds> (334)
9

>  <Name> (334)
DAPT.cdx

$$$$
Mubritinib.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451    7.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9049    8.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4743    9.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6514   11.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   10.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897    9.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189   12.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6064   12.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1738   13.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5613   13.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288   15.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4982   15.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445   16.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3656   17.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4288   16.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
>  <Mol_ID> (335)
601

>  <Formula> (335)
C25H23F3N4O2

>  <MolWeight> (335)
468.4709296

>  <Item Name> (335)
Mubritinib (TAK 165)

>  <Catalog Number> (335)
S2216

>  <Synonyms> (335)
TAK 165, TAK165

>  <Target> (335)
HER2

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (335)
366017-09-6

>  <ALogP> (335)
5.844

>  <HBA_Count> (335)
5

>  <HBD_Count> (335)
0

>  <Num_RotatableBonds> (335)
11

>  <Name> (335)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/05221716292D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    4.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    4.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573    6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9036    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015    5.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5804    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7268    7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284    9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    4.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7518    1.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0545    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (336)
602

>  <Formula> (336)
C33H45ClN4O9

>  <MolWeight> (336)
677.1848

>  <Item Name> (336)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (336)
S2217

>  <Synonyms> (336)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (336)
Topoisomerase

>  <Form> (336)
HCl & trihydrate

>  <URL> (336)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (336)
136572-09-3

>  <ALogP> (336)
3.446

>  <HBA_Count> (336)
6

>  <HBD_Count> (336)
0

>  <Num_RotatableBonds> (336)
5

>  <Name> (336)
irinotecan.cdx

$$$$
PP442.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    6.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    7.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   11.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (337)
603

>  <Formula> (337)
C16H16N6O

>  <MolWeight> (337)
308.33784

>  <Item Name> (337)
Torkinib (PP242)

>  <Catalog Number> (337)
S2218

>  <Synonyms> (337)
TORKinib

>  <Target> (337)
mTOR

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (337)
1092351-67-1

>  <ALogP> (337)
2.908

>  <HBA_Count> (337)
3

>  <HBD_Count> (337)
3

>  <Num_RotatableBonds> (337)
2

>  <Name> (337)
PP442.cdx

$$$$
CYT 387.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (338)
604

>  <Formula> (338)
C23H22N6O2

>  <MolWeight> (338)
414.45978

>  <Item Name> (338)
Momelotinib (CYT387)

>  <Catalog Number> (338)
S2219

>  <Synonyms> (338)
CYT 11387

>  <Target> (338)
JAK

>  <Form> (338)
Free Base

>  <URL> (338)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (338)
1056634-68-4

>  <ALogP> (338)
2.857

>  <HBA_Count> (338)
4

>  <HBD_Count> (338)
2

>  <Num_RotatableBonds> (338)
6

>  <Name> (338)
CYT 387.cdx

$$$$
SB 590885.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.2427    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    4.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052    5.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    9.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    7.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1946    4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878    4.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3852    5.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7753    5.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5727    6.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9628    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9799    8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (339)
605

>  <Formula> (339)
C27H27N5O2

>  <MolWeight> (339)
453.53558

>  <Item Name> (339)
SB590885

>  <Catalog Number> (339)
S2220

>  <Synonyms> (339)
GSK2118436

>  <Target> (339)
Raf

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/SB590885.html

>  <CAS Number> (339)
405554-55-4

>  <ALogP> (339)
4.503

>  <HBA_Count> (339)
4

>  <HBD_Count> (339)
1

>  <Num_RotatableBonds> (339)
7

>  <Name> (339)
SB 590885.cdx

$$$$
Apigenin.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (340)
613

>  <Formula> (340)
C15H10O5

>  <MolWeight> (340)
270.2369

>  <Item Name> (340)
Apigenin

>  <Catalog Number> (340)
S2262

>  <Synonyms> (340)
N/A

>  <Target> (340)
P450

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/Apigenin.html

>  <CAS Number> (340)
520-36-5

>  <ALogP> (340)
2.41

>  <HBA_Count> (340)
2

>  <HBD_Count> (340)
3

>  <Num_RotatableBonds> (340)
1

>  <Name> (340)
Apigenin.cdx

$$$$
Asiatic acid.cdx
csChFnd80/05221716292D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.6249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    8.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (341)
616

>  <Formula> (341)
C30H48O5

>  <MolWeight> (341)
488.69912

>  <Item Name> (341)
Asiatic acid

>  <Catalog Number> (341)
S2266

>  <Synonyms> (341)
N/A

>  <Target> (341)
p38 MAPK

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/Asiatic-acid.html

>  <CAS Number> (341)
464-92-6

>  <ALogP> (341)
4.435

>  <HBA_Count> (341)
1

>  <HBD_Count> (341)
3

>  <Num_RotatableBonds> (341)
2

>  <Name> (341)
Asiatic acid.cdx

$$$$
Baicalein.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (342)
617

>  <Formula> (342)
C15H10O5

>  <MolWeight> (342)
270.2369

>  <Item Name> (342)
Baicalein

>  <Catalog Number> (342)
S2268

>  <Synonyms> (342)
N/A

>  <Target> (342)
P450

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/Baicalein.html

>  <CAS Number> (342)
491-67-8

>  <ALogP> (342)
2.41

>  <HBA_Count> (342)
2

>  <HBD_Count> (342)
3

>  <Num_RotatableBonds> (342)
1

>  <Name> (342)
Baicalein.cdx

$$$$
Azithromycin.cdx
csChFnd80/05221716292D

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    4.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    6.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    8.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    8.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    9.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    7.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   10.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    9.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6309    8.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8433   10.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    6.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    4.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  1  0  0  0
  6 19  1  1  0  0  0
  8 20  1  1  0  0  0
  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
  4 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  0  0  0  0
 30 53  1  1  0  0  0
 41 54  1  1  0  0  0
M  END
>  <Mol_ID> (343)
621

>  <Formula> (343)
C38H72N2O12

>  <MolWeight> (343)
748.98448

>  <Item Name> (343)
Azithromycin

>  <Catalog Number> (343)
s1835

>  <Synonyms> (343)
CP-62993, XZ-450

>  <Target> (343)
autophagy

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (343)
83905-01-5

>  <ALogP> (343)
2.078

>  <HBA_Count> (343)
7

>  <HBD_Count> (343)
3

>  <Num_RotatableBonds> (343)
7

>  <Name> (343)
Azithromycin.cdx

$$$$
VX 765.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (344)
622

>  <Formula> (344)
C24H33ClN4O6

>  <MolWeight> (344)
508.99502

>  <Item Name> (344)
Belnacasan (VX-765)

>  <Catalog Number> (344)
S2228

>  <Synonyms> (344)
N/A

>  <Target> (344)
Caspase

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (344)
273404-37-8

>  <ALogP> (344)
1.698

>  <HBA_Count> (344)
6

>  <HBD_Count> (344)
3

>  <Num_RotatableBonds> (344)
8

>  <Name> (344)
VX 765.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (345)
630

>  <Formula> (345)
C19H20O3

>  <MolWeight> (345)
296.3603

>  <Item Name> (345)
Cryptotanshinone

>  <Catalog Number> (345)
S2285

>  <Synonyms> (345)
N/A

>  <Target> (345)
STAT

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (345)
35825-57-1

>  <ALogP> (345)
3.761

>  <HBA_Count> (345)
3

>  <HBD_Count> (345)
0

>  <Num_RotatableBonds> (345)
0

>  <Name> (345)
Cryptotanshinone.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (346)
631

>  <Formula> (346)
C20H25ClN2O5

>  <MolWeight> (346)
408.8759

>  <Item Name> (346)
Amlodipine (Norvasc)

>  <Catalog Number> (346)
S1905

>  <Synonyms> (346)
Istin, Norvasc, Caduet

>  <Target> (346)
Calcium Channel

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (346)
88150-42-9

>  <ALogP> (346)
1.576

>  <HBA_Count> (346)
5

>  <HBD_Count> (346)
2

>  <Num_RotatableBonds> (346)
10

>  <Name> (346)
AMLODIPINE (amlodipine).cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/05221716292D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (347)
637

>  <Formula> (347)
C20H16N2O5

>  <MolWeight> (347)
364.35144

>  <Item Name> (347)
10-Hydroxycamptothecin

>  <Catalog Number> (347)
S2423

>  <Synonyms> (347)
N/A

>  <Target> (347)
Topoisomerase

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (347)
19685-09-7

>  <ALogP> (347)
1.504

>  <HBA_Count> (347)
4

>  <HBD_Count> (347)
1

>  <Num_RotatableBonds> (347)
1

>  <Name> (347)
10-Hydroxycamptothecin.cdx

$$$$
Tolbutamide.cdx
csChFnd80/05221716292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (348)
644

>  <Formula> (348)
C12H18N2O3S

>  <MolWeight> (348)
270.34792

>  <Item Name> (348)
Tolbutamide

>  <Catalog Number> (348)
S2443

>  <Synonyms> (348)
N/A

>  <Target> (348)
Potassium Channel

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (348)
64-77-7

>  <ALogP> (348)
2.336

>  <HBA_Count> (348)
3

>  <HBD_Count> (348)
2

>  <Num_RotatableBonds> (348)
5

>  <Name> (348)
Tolbutamide.cdx

$$$$
Hesperetin.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (349)
645

>  <Formula> (349)
C16H14O6

>  <MolWeight> (349)
302.27876

>  <Item Name> (349)
Hesperetin

>  <Catalog Number> (349)
S2308

>  <Synonyms> (349)
N/A

>  <Target> (349)
Histamine Receptor

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (349)
520-33-2

>  <ALogP> (349)
2.357

>  <HBA_Count> (349)
3

>  <HBD_Count> (349)
3

>  <Num_RotatableBonds> (349)
2

>  <Name> (349)
Hesperetin.cdx

$$$$
Honokiol.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (350)
647

>  <Formula> (350)
C18H18O2

>  <MolWeight> (350)
266.33432

>  <Item Name> (350)
Honokiol

>  <Catalog Number> (350)
S2310

>  <Synonyms> (350)
N/A

>  <Target> (350)
Akt, MEK

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (350)
35354-74-6

>  <ALogP> (350)
4.88

>  <HBA_Count> (350)
0

>  <HBD_Count> (350)
2

>  <Num_RotatableBonds> (350)
5

>  <Name> (350)
Honokiol.cdx

$$$$
Icariin.cdx
csChFnd80/05221716292D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
 25 37  1  6  0  0  0
 23 38  1  6  0  0  0
 32 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 15 46  2  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (351)
649

>  <Formula> (351)
C33H40O15

>  <MolWeight> (351)
676.6617

>  <Item Name> (351)
Icariin

>  <Catalog Number> (351)
S2312

>  <Synonyms> (351)
N/A

>  <Target> (351)
PDE

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (351)
489-32-7

>  <ALogP> (351)
0.983

>  <HBA_Count> (351)
7

>  <HBD_Count> (351)
8

>  <Num_RotatableBonds> (351)
9

>  <Name> (351)
Icariin.cdx

$$$$
Luteolin.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (352)
654

>  <Formula> (352)
C15H10O6

>  <MolWeight> (352)
286.2363

>  <Item Name> (352)
Luteolin

>  <Catalog Number> (352)
S2320

>  <Synonyms> (352)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (352)
PDE

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (352)
491-70-3

>  <ALogP> (352)
2.168

>  <HBA_Count> (352)
2

>  <HBD_Count> (352)
4

>  <Num_RotatableBonds> (352)
1

>  <Name> (352)
Luteolin.cdx

$$$$
matrine.cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (353)
656

>  <Formula> (353)
C15H24N2O

>  <MolWeight> (353)
248.36386

>  <Item Name> (353)
Matrine ((+)-Matrine)

>  <Catalog Number> (353)
S2322

>  <Synonyms> (353)
(+)-Matrine

>  <Target> (353)
Opioid Receptor

>  <Form> (353)
Free Base

>  <URL> (353)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (353)
519-02-8

>  <ALogP> (353)
1.417

>  <HBA_Count> (353)
1

>  <HBD_Count> (353)
0

>  <Num_RotatableBonds> (353)
0

>  <Name> (353)
matrine.cdx

$$$$
Parthenolide.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (354)
670

>  <Formula> (354)
C15H20O3

>  <MolWeight> (354)
248.3175

>  <Item Name> (354)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (354)
S2341

>  <Synonyms> (354)
N/A

>  <Target> (354)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (354)
Free Base

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

>  <CAS Number> (354)
20554-84-1

>  <ALogP> (354)
2.923

>  <HBA_Count> (354)
3

>  <HBD_Count> (354)
0

>  <Num_RotatableBonds> (354)
0

>  <Name> (354)
Parthenolide.cdx

$$$$
Sodium Danshensu.cdx
csChFnd80/05221716292D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (355)
680

>  <Formula> (355)
C9H9NaO5

>  <MolWeight> (355)
220.15453

>  <Item Name> (355)
Sodium Danshensu

>  <Catalog Number> (355)
S2401

>  <Synonyms> (355)
N/A

>  <Target> (355)
P450

>  <Form> (355)
Sodium Salt

>  <URL> (355)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (355)
67920-52-9

>  <ALogP> (355)
-0.795

>  <HBA_Count> (355)
0

>  <HBD_Count> (355)
3

>  <Num_RotatableBonds> (355)
3

>  <Name> (355)
Sodium Danshensu.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (356)
682

>  <Formula> (356)
C15H10O4

>  <MolWeight> (356)
254.2375

>  <Item Name> (356)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (356)
S2406

>  <Synonyms> (356)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (356)
EGFR, mTOR

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (356)
481-74-3

>  <ALogP> (356)
2.81

>  <HBA_Count> (356)
2

>  <HBD_Count> (356)
2

>  <Num_RotatableBonds> (356)
0

>  <Name> (356)
Chrysophanic acid.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/05221716292D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (357)
684

>  <Formula> (357)
C10H18ClN

>  <MolWeight> (357)
187.70962

>  <Item Name> (357)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (357)
S2451

>  <Synonyms> (357)
Symmetrel

>  <Target> (357)
Dopamine Receptor

>  <Form> (357)
Hydrochloride

>  <URL> (357)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (357)
665-66-7

>  <ALogP> (357)
1.877

>  <HBA_Count> (357)
0

>  <HBD_Count> (357)
1

>  <Num_RotatableBonds> (357)
0

>  <Name> (357)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/05221716292D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (358)
685

>  <Formula> (358)
C13H19Cl2NO

>  <MolWeight> (358)
276.20206

>  <Item Name> (358)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (358)
S2452

>  <Synonyms> (358)
Wellbutrin, Zyban, Budeprion

>  <Target> (358)
Dopamine Receptor

>  <Form> (358)
Hydrochloride

>  <URL> (358)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (358)
31677-93-7

>  <ALogP> (358)
3.501

>  <HBA_Count> (358)
1

>  <HBD_Count> (358)
1

>  <Num_RotatableBonds> (358)
4

>  <Name> (358)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/05221716292D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (359)
686

>  <Formula> (359)
C10H16ClN3O5

>  <MolWeight> (359)
293.70414

>  <Item Name> (359)
Benserazide HCl

>  <Catalog Number> (359)
S2453

>  <Synonyms> (359)
Serazide

>  <Target> (359)
Dopamine Receptor

>  <Form> (359)
Hydrochloride

>  <URL> (359)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (359)
14919-77-8

>  <ALogP> (359)
-1.245

>  <HBA_Count> (359)
1

>  <HBD_Count> (359)
7

>  <Num_RotatableBonds> (359)
5

>  <Name> (359)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/05221716292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (360)
687

>  <Formula> (360)
C18H29ClN2O

>  <MolWeight> (360)
324.88866

>  <Item Name> (360)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (360)
S2454

>  <Synonyms> (360)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (360)
Sodium Channel

>  <Form> (360)
Hydrochloride

>  <URL> (360)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (360)
18010-40-7

>  <ALogP> (360)
4.692

>  <HBA_Count> (360)
1

>  <HBD_Count> (360)
1

>  <Num_RotatableBonds> (360)
5

>  <Name> (360)
Bupivacaine hydrochloride.cdx

$$$$
Astragaloside A.cdx
csChFnd80/05221716292D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (361)
688

>  <Formula> (361)
C41H68O14

>  <MolWeight> (361)
784.97022

>  <Item Name> (361)
Astragaloside A

>  <Catalog Number> (361)
S2415

>  <Synonyms> (361)
Cyclosiversioside F

>  <Target> (361)
Calcium Channel

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (361)
83207-58-3

>  <ALogP> (361)
-0.348

>  <HBA_Count> (361)
5

>  <HBD_Count> (361)
8

>  <Num_RotatableBonds> (361)
7

>  <Name> (361)
Astragaloside A.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/05221716292D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (362)
689

>  <Formula> (362)
C7H17ClN2O2

>  <MolWeight> (362)
196.67508

>  <Item Name> (362)
Bethanechol chloride

>  <Catalog Number> (362)
S2455

>  <Synonyms> (362)
N/A

>  <Target> (362)
AChR

>  <Form> (362)
quaternary-N Chloride salt

>  <URL> (362)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (362)
590-63-6

>  <ALogP> (362)
-3.702

>  <HBA_Count> (362)
2

>  <HBD_Count> (362)
1

>  <Num_RotatableBonds> (362)
4

>  <Name> (362)
Carbamyl-beta-methylcholine chloride.cdx

$$$$
Chlorpromazine HCl.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (363)
690

>  <Formula> (363)
C17H20Cl2N2S

>  <MolWeight> (363)
355.3251

>  <Item Name> (363)
Chlorpromazine HCl

>  <Catalog Number> (363)
S2456

>  <Synonyms> (363)
Promacid

>  <Target> (363)
Dopamine Receptor, Potassium Channel

>  <Form> (363)
Hydrochloride

>  <URL> (363)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (363)
69-09-0

>  <ALogP> (363)
5.121

>  <HBA_Count> (363)
0

>  <HBD_Count> (363)
0

>  <Num_RotatableBonds> (363)
4

>  <Name> (363)
Chlorpromazine HCl.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/05221716292D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (364)
692

>  <Formula> (364)
C9H10Cl3N3

>  <MolWeight> (364)
266.5548

>  <Item Name> (364)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (364)
S2458

>  <Synonyms> (364)
Catapres

>  <Target> (364)
Adrenergic Receptor

>  <Form> (364)
Hydrochloride

>  <URL> (364)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (364)
4205-91-8

>  <ALogP> (364)
2.736

>  <HBA_Count> (364)
1

>  <HBD_Count> (364)
2

>  <Num_RotatableBonds> (364)
2

>  <Name> (364)
Clonidine HCl.cdx

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (365)
694

>  <Formula> (365)
C19H28O2

>  <MolWeight> (365)
288.42442

>  <Item Name> (365)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (365)
S2604

>  <Synonyms> (365)
DHEA

>  <Target> (365)
Androgen Receptor

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (365)
53-43-0

>  <ALogP> (365)
3.338

>  <HBA_Count> (365)
1

>  <HBD_Count> (365)
1

>  <Num_RotatableBonds> (365)
0

>  <Name> (365)
Dehydroepiandrosterone.cdx

$$$$
Domperidone.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (366)
695

>  <Formula> (366)
C22H24ClN5O2

>  <MolWeight> (366)
425.91126

>  <Item Name> (366)
Domperidone (Motilium)

>  <Catalog Number> (366)
S2461

>  <Synonyms> (366)
Motilium, Motillium, Motinorm, Costi

>  <Target> (366)
Dopamine Receptor

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (366)
57808-66-9

>  <ALogP> (366)
2.453

>  <HBA_Count> (366)
2

>  <HBD_Count> (366)
2

>  <Num_RotatableBonds> (366)
5

>  <Name> (366)
Domperidone.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/05221716292D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (367)
699

>  <Formula> (367)
C30H60I3N3O3

>  <MolWeight> (367)
891.52911

>  <Item Name> (367)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (367)
S2471

>  <Synonyms> (367)
Flaxedil

>  <Target> (367)
AChR

>  <Form> (367)
tri-quaternary-N iodide salt

>  <URL> (367)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (367)
65-29-2

>  <ALogP> (367)
-8.065

>  <HBA_Count> (367)
3

>  <HBD_Count> (367)
0

>  <Num_RotatableBonds> (367)
21

>  <Name> (367)
Gallamine triethiodide.cdx

$$$$
Hexestrol.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (368)
700

>  <Formula> (368)
C18H22O2

>  <MolWeight> (368)
270.36608

>  <Item Name> (368)
Hexestrol (Bibenzyl)

>  <Catalog Number> (368)
S2473

>  <Synonyms> (368)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (368)
Estrogen/progestogen Receptor

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (368)
84-16-2

>  <ALogP> (368)
5.192

>  <HBA_Count> (368)
0

>  <HBD_Count> (368)
2

>  <Num_RotatableBonds> (368)
5

>  <Name> (368)
Hexestrol.cdx

$$$$
Imatinib.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (369)
701

>  <Formula> (369)
C29H31N7O

>  <MolWeight> (369)
493.60274

>  <Item Name> (369)
Imatinib (STI571)

>  <Catalog Number> (369)
S2475

>  <Synonyms> (369)
STI571, Glivec

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (369)
152459-95-5

>  <ALogP> (369)
4.22

>  <HBA_Count> (369)
4

>  <HBD_Count> (369)
2

>  <Num_RotatableBonds> (369)
7

>  <Name> (369)
Imatinib.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (370)
703

>  <Formula> (370)
C29H34Cl2N2O2

>  <MolWeight> (370)
513.49846

>  <Item Name> (370)
Loperamide hydrochloride

>  <Catalog Number> (370)
S2480

>  <Synonyms> (370)
N/A

>  <Target> (370)
Opioid Receptor

>  <Form> (370)
Hydrochloride

>  <URL> (370)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (370)
34552-83-5

>  <ALogP> (370)
5.017

>  <HBA_Count> (370)
1

>  <HBD_Count> (370)
0

>  <Num_RotatableBonds> (370)
7

>  <Name> (370)
Loperamide HCl.cdx

$$$$
LY 411575.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 21  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
  9 35  1  6  0  0  0
M  END
>  <Mol_ID> (371)
705

>  <Formula> (371)
C26H23F2N3O4

>  <MolWeight> (371)
479.4753264

>  <Item Name> (371)
LY411575

>  <Catalog Number> (371)
S2714

>  <Synonyms> (371)
N/A

>  <Target> (371)
Gamma-secretase

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/ly-411575.html

>  <CAS Number> (371)
209984-57-6

>  <ALogP> (371)
2.625

>  <HBA_Count> (371)
3

>  <HBD_Count> (371)
3

>  <Num_RotatableBonds> (371)
5

>  <Name> (371)
LY 411575.cdx

$$$$
PCI-32765.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    4.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    3.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    4.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9870    5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    5.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    4.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    7.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    6.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007    5.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    6.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    7.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6878    9.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    1.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
>  <Mol_ID> (372)
706

>  <Formula> (372)
C25H24N6O2

>  <MolWeight> (372)
440.49706

>  <Item Name> (372)
PCI-32765 (Ibrutinib)

>  <Catalog Number> (372)
S2680

>  <Synonyms> (372)
N/A

>  <Target> (372)
Src

>  <Form> (372)
Free Base

>  <URL> (372)
http://www.selleckchem.com/products/pci-32765.html

>  <CAS Number> (372)
936563-96-1

>  <ALogP> (372)
3.985

>  <HBA_Count> (372)
5

>  <HBD_Count> (372)
1

>  <Num_RotatableBonds> (372)
5

>  <Name> (372)
PCI-32765.cdx

$$$$
TAK-901.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933   10.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294    3.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9759    6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836    5.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 14  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (373)
707

>  <Formula> (373)
C28H32N4O3S

>  <MolWeight> (373)
504.64368

>  <Item Name> (373)
TAK-901

>  <Catalog Number> (373)
S2718

>  <Synonyms> (373)
N/A

>  <Target> (373)
Aurora Kinase

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/tak-901.html

>  <CAS Number> (373)
934541-31-8

>  <ALogP> (373)
4.056

>  <HBA_Count> (373)
4

>  <HBD_Count> (373)
2

>  <Num_RotatableBonds> (373)
5

>  <Name> (373)
TAK-901.cdx

$$$$
TG1012009.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8371    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  2  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (374)
708

>  <Formula> (374)
C26H35N7O2S

>  <MolWeight> (374)
509.6668

>  <Item Name> (374)
TG101209

>  <Catalog Number> (374)
S2692

>  <Synonyms> (374)
N/A

>  <Target> (374)
Flt, JAK, c-RET

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/tg101209.html

>  <CAS Number> (374)
936091-14-4

>  <ALogP> (374)
4.659

>  <HBA_Count> (374)
4

>  <HBD_Count> (374)
3

>  <Num_RotatableBonds> (374)
8

>  <Name> (374)
TG1012009.cdx

$$$$
WAY362450.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    4.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490    6.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    6.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9434    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5203    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318    8.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775    4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4638    6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5925    7.5686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8846    4.7888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (375)
709

>  <Formula> (375)
C25H24F2N2O3

>  <MolWeight> (375)
438.4664664

>  <Item Name> (375)
Turofexorate Isopropyl (XL335)

>  <Catalog Number> (375)
S2694

>  <Synonyms> (375)
N/A

>  <Target> (375)
FXR

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/way-362450.html

>  <CAS Number> (375)
629664-81-9

>  <ALogP> (375)
4.968

>  <HBA_Count> (375)
3

>  <HBD_Count> (375)
1

>  <Num_RotatableBonds> (375)
4

>  <Name> (375)
WAY362450.cdx

$$$$
AMG900.cdx
csChFnd80/05221716292D

 37 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (376)
710

>  <Formula> (376)
C28H21N7OS

>  <MolWeight> (376)
503.57764

>  <Item Name> (376)
AMG 900

>  <Catalog Number> (376)
S2719

>  <Synonyms> (376)
N/A

>  <Target> (376)
Aurora Kinase

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (376)
945595-80-2

>  <ALogP> (376)
6.487

>  <HBA_Count> (376)
6

>  <HBD_Count> (376)
2

>  <Num_RotatableBonds> (376)
6

>  <Name> (376)
AMG900.cdx

$$$$
Manidipine HCl.cdx
csChFnd80/05221716292D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (377)
711

>  <Formula> (377)
C35H40Cl2N4O6

>  <MolWeight> (377)
683.6213

>  <Item Name> (377)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (377)
S2482

>  <Synonyms> (377)
N/A

>  <Target> (377)
Calcium Channel

>  <Form> (377)
Dihydrochloride

>  <URL> (377)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (377)
89226-75-5

>  <ALogP> (377)
5.822

>  <HBA_Count> (377)
4

>  <HBD_Count> (377)
1

>  <Num_RotatableBonds> (377)
12

>  <Name> (377)
Manidipine HCl.cdx

$$$$
Milrinone.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (378)
712

>  <Formula> (378)
C12H9N3O

>  <MolWeight> (378)
211.21936

>  <Item Name> (378)
Milrinone (Primacor)

>  <Catalog Number> (378)
S2484

>  <Synonyms> (378)
Primacor

>  <Target> (378)
ATPase

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (378)
78415-72-2

>  <ALogP> (378)
0.356

>  <HBA_Count> (378)
2

>  <HBD_Count> (378)
1

>  <Num_RotatableBonds> (378)
1

>  <Name> (378)
Milrinone.cdx

$$$$
nateglinide.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (379)
716

>  <Formula> (379)
C19H27NO3

>  <MolWeight> (379)
317.42258

>  <Item Name> (379)
Nateglinide (Starlix)

>  <Catalog Number> (379)
S2489

>  <Synonyms> (379)
Starlix

>  <Target> (379)
Potassium Channel

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (379)
105816-04-4

>  <ALogP> (379)
3.981

>  <HBA_Count> (379)
2

>  <HBD_Count> (379)
1

>  <Num_RotatableBonds> (379)
6

>  <Name> (379)
nateglinide.cdx

$$$$
Nitrendipine.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (380)
718

>  <Formula> (380)
C18H20N2O6

>  <MolWeight> (380)
360.3612

>  <Item Name> (380)
Nitrendipine

>  <Catalog Number> (380)
S2491

>  <Synonyms> (380)
N/A

>  <Target> (380)
Calcium Channel

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (380)
39562-70-4

>  <ALogP> (380)
2.115

>  <HBA_Count> (380)
4

>  <HBD_Count> (380)
1

>  <Num_RotatableBonds> (380)
7

>  <Name> (380)
Nitrendipine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (381)
721

>  <Formula> (381)
C21H24ClNO3

>  <MolWeight> (381)
373.87316

>  <Item Name> (381)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (381)
S2494

>  <Synonyms> (381)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (381)
Histamine Receptor

>  <Form> (381)
Hydrochloride

>  <URL> (381)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (381)
140462-76-6

>  <ALogP> (381)
0.92

>  <HBA_Count> (381)
2

>  <HBD_Count> (381)
0

>  <Num_RotatableBonds> (381)
5

>  <Name> (381)
Olopatadine HCl.cdx

$$$$
Oxymetazoline HCl.cdx
csChFnd80/05221716292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    3.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
>  <Mol_ID> (382)
722

>  <Formula> (382)
C16H25ClN2O

>  <MolWeight> (382)
296.8355

>  <Item Name> (382)
Oxymetazoline hydrochloride

>  <Catalog Number> (382)
S2495

>  <Synonyms> (382)
N/A

>  <Target> (382)
Adrenergic Receptor

>  <Form> (382)
Hydrochloride

>  <URL> (382)
http://www.selleckchem.com/products/Oxymetazoline-hydrochloride.html

>  <CAS Number> (382)
2315-02-8

>  <ALogP> (382)
3.664

>  <HBA_Count> (382)
1

>  <HBD_Count> (382)
2

>  <Num_RotatableBonds> (382)
3

>  <Name> (382)
Oxymetazoline HCl.cdx

$$$$
Ozagrel.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (383)
723

>  <Formula> (383)
C13H12N2O2

>  <MolWeight> (383)
228.24658

>  <Item Name> (383)
Ozagrel

>  <Catalog Number> (383)
S2496

>  <Synonyms> (383)
OKY 046

>  <Target> (383)
Factor Xa

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (383)
82571-53-7

>  <ALogP> (383)
1.604

>  <HBA_Count> (383)
2

>  <HBD_Count> (383)
0

>  <Num_RotatableBonds> (383)
4

>  <Name> (383)
Ozagrel.cdx

$$$$
GSK2126458.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (384)
725

>  <Formula> (384)
C25H17F2N5O3S

>  <MolWeight> (384)
505.4959864

>  <Item Name> (384)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (384)
S2658

>  <Synonyms> (384)
N/A

>  <Target> (384)
PI3K, mTOR

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (384)
1086062-66-9

>  <ALogP> (384)
3.705

>  <HBA_Count> (384)
7

>  <HBD_Count> (384)
1

>  <Num_RotatableBonds> (384)
6

>  <Name> (384)
GSK2126458.cdx

$$$$
Racecadotril.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (385)
727

>  <Formula> (385)
C21H23NO4S

>  <MolWeight> (385)
385.47662

>  <Item Name> (385)
Racecadotril (Acetorphan)

>  <Catalog Number> (385)
S2503

>  <Synonyms> (385)
Acetorphan

>  <Target> (385)
Opioid Receptor

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (385)
81110-73-8

>  <ALogP> (385)
3.128

>  <HBA_Count> (385)
4

>  <HBD_Count> (385)
1

>  <Num_RotatableBonds> (385)
11

>  <Name> (385)
Racecadotril.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (386)
730

>  <Formula> (386)
C17H22BrNO4

>  <MolWeight> (386)
384.26488

>  <Item Name> (386)
Scopolamine hydrobromide

>  <Catalog Number> (386)
S2508

>  <Synonyms> (386)
N/A

>  <Target> (386)
AChR

>  <Form> (386)
Hydrobromide

>  <URL> (386)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (386)
114-49-8

>  <ALogP> (386)
1.314

>  <HBA_Count> (386)
3

>  <HBD_Count> (386)
1

>  <Num_RotatableBonds> (386)
5

>  <Name> (386)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/05221716292D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (387)
731

>  <Formula> (387)
C12H21ClN2O3S

>  <MolWeight> (387)
308.82474

>  <Item Name> (387)
Sotalol HCl

>  <Catalog Number> (387)
S2509

>  <Synonyms> (387)
Sotalex

>  <Target> (387)
Adrenergic Receptor

>  <Form> (387)
Hydrochloride

>  <URL> (387)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (387)
959-24-0

>  <ALogP> (387)
0.876

>  <HBA_Count> (387)
2

>  <HBD_Count> (387)
3

>  <Num_RotatableBonds> (387)
6

>  <Name> (387)
Sotalol HCl.cdx

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/05221716292D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (388)
734

>  <Formula> (388)
C23H39ClN6O7S

>  <MolWeight> (388)
579.10976

>  <Item Name> (388)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (388)
S2515

>  <Synonyms> (388)
Levitra

>  <Target> (388)
PDE

>  <Form> (388)
Hydrochloride trihydrate

>  <URL> (388)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (388)
330808-88-3

>  <ALogP> (388)
2.109

>  <HBA_Count> (388)
6

>  <HBD_Count> (388)
1

>  <Num_RotatableBonds> (388)
8

>  <Name> (388)
Vardenafil hydrochloride trihydrate.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (389)
735

>  <Formula> (389)
C20H24ClN

>  <MolWeight> (389)
313.86426

>  <Item Name> (389)
Maprotiline hydrochloride

>  <Catalog Number> (389)
S2517

>  <Synonyms> (389)
Deprilept, Ludiomil, Psymion

>  <Target> (389)
Reuptake inhibitor

>  <Form> (389)
Hydrochloride

>  <URL> (389)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (389)
10347-81-6

>  <ALogP> (389)
4.498

>  <HBA_Count> (389)
0

>  <HBD_Count> (389)
1

>  <Num_RotatableBonds> (389)
4

>  <Name> (389)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (390)
736

>  <Formula> (390)
C14H15ClN2

>  <MolWeight> (390)
246.7353

>  <Item Name> (390)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (390)
S2519

>  <Synonyms> (390)
Naphcon, Albalon

>  <Target> (390)
Adrenergic Receptor

>  <Form> (390)
Hydrochloride

>  <URL> (390)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (390)
550-99-2

>  <ALogP> (390)
2.442

>  <HBA_Count> (390)
1

>  <HBD_Count> (390)
1

>  <Num_RotatableBonds> (390)
2

>  <Name> (390)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/05221716292D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (391)
737

>  <Formula> (391)
C13H19NO9

>  <MolWeight> (391)
333.29126

>  <Item Name> (391)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (391)
S2521

>  <Synonyms> (391)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (391)
Adrenergic Receptor

>  <Form> (391)
tartrate 

>  <URL> (391)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (391)
51-42-3

>  <ALogP> (391)
-3.996

>  <HBA_Count> (391)
2

>  <HBD_Count> (391)
6

>  <Num_RotatableBonds> (391)
6

>  <Name> (391)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (392)
738

>  <Formula> (392)
C9H13NO3

>  <MolWeight> (392)
183.20442

>  <Item Name> (392)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (392)
S2522

>  <Synonyms> (392)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (392)
Adrenergic Receptor

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (392)
51-43-4

>  <ALogP> (392)
0.372

>  <HBA_Count> (392)
0

>  <HBD_Count> (392)
4

>  <Num_RotatableBonds> (392)
3

>  <Name> (392)
L-Adrenaline.cdx

$$$$
Phenytoin sodium.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (393)
739

>  <Formula> (393)
C15H11N2NaO2

>  <MolWeight> (393)
274.24981

>  <Item Name> (393)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (393)
S2524

>  <Synonyms> (393)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (393)
Sodium Channel

>  <Form> (393)
Sodium Salt

>  <URL> (393)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (393)
630-93-3

>  <ALogP> (393)
2.084

>  <HBA_Count> (393)
2

>  <HBD_Count> (393)
1

>  <Num_RotatableBonds> (393)
2

>  <Name> (393)
Phenytoin sodium.cdx

$$$$
Phenytoin.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (394)
740

>  <Formula> (394)
C15H12N2O2

>  <MolWeight> (394)
252.26798

>  <Item Name> (394)
Phenytoin (Lepitoin)

>  <Catalog Number> (394)
S2525

>  <Synonyms> (394)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (394)
Sodium Channel

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (394)
57-41-0

>  <ALogP> (394)
2.105

>  <HBA_Count> (394)
2

>  <HBD_Count> (394)
2

>  <Num_RotatableBonds> (394)
2

>  <Name> (394)
Phenytoin.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/05221716292D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (395)
743

>  <Formula> (395)
C8H12ClNO2

>  <MolWeight> (395)
189.63938

>  <Item Name> (395)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (395)
S2529

>  <Synonyms> (395)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (395)
Dopamine Receptor

>  <Form> (395)
Hydrochloride

>  <URL> (395)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (395)
62-31-7

>  <ALogP> (395)
1.155

>  <HBA_Count> (395)
0

>  <HBD_Count> (395)
3

>  <Num_RotatableBonds> (395)
2

>  <Name> (395)
Dopamine hydrochloride.cdx

$$$$
Asaraldehyde.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (396)
744

>  <Formula> (396)
C10H12O4

>  <MolWeight> (396)
196.19988

>  <Item Name> (396)
Asaraldehyde (Asaronaldehyde)

>  <Catalog Number> (396)
S2531

>  <Synonyms> (396)
Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (396)
COX

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (396)
4460-86-0

>  <ALogP> (396)
1.54

>  <HBA_Count> (396)
4

>  <HBD_Count> (396)
0

>  <Num_RotatableBonds> (396)
4

>  <Name> (396)
Asaraldehyde.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/05221716292D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (397)
746

>  <Formula> (397)
C17H22ClNO3

>  <MolWeight> (397)
323.81448

>  <Item Name> (397)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (397)
S2533

>  <Synonyms> (397)
DU 21220; Miolene; NSC 291565

>  <Target> (397)
Adrenergic Receptor

>  <Form> (397)
Hydrochloride

>  <URL> (397)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (397)
23239-51-2

>  <ALogP> (397)
3.037

>  <HBA_Count> (397)
0

>  <HBD_Count> (397)
4

>  <Num_RotatableBonds> (397)
6

>  <Name> (397)
Ritodrine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    3.1595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2132    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    3.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (398)
751

>  <Formula> (398)
C19H18ClN3O5S

>  <MolWeight> (398)
435.88132

>  <Item Name> (398)
Rivaroxaban (Xarelto)

>  <Catalog Number> (398)
S3002

>  <Synonyms> (398)
N/A

>  <Target> (398)
Factor Xa

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (398)
366789-02-8

>  <ALogP> (398)
1.797

>  <HBA_Count> (398)
5

>  <HBD_Count> (398)
1

>  <Num_RotatableBonds> (398)
5

>  <Name> (398)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.8086    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0210    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0210    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.7151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (399)
755

>  <Formula> (399)
C15H9FN2O3

>  <MolWeight> (399)
284.2419632

>  <Item Name> (399)
PTC124 (Ataluren)

>  <Catalog Number> (399)
S6003

>  <Synonyms> (399)
N/A

>  <Target> (399)
CFTR

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (399)
775304-57-9

>  <ALogP> (399)
2.98

>  <HBA_Count> (399)
4

>  <HBD_Count> (399)
0

>  <Num_RotatableBonds> (399)
3

>  <Name> (399)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (400)
756

>  <Formula> (400)
C19H12F4N4O2

>  <MolWeight> (400)
404.3177928

>  <Item Name> (400)
VX-702

>  <Catalog Number> (400)
S6005

>  <Synonyms> (400)
N/A

>  <Target> (400)
p38 MAPK

>  <Form> (400)
Free Base

>  <URL> (400)
http://www.selleckchem.com/products/VX-702.html

>  <CAS Number> (400)
745833-23-2

>  <ALogP> (400)
3.682

>  <HBA_Count> (400)
3

>  <HBD_Count> (400)
2

>  <Num_RotatableBonds> (400)
4

>  <Name> (400)
untitled.cdx

$$$$
CP-690550 citrate.cdx
csChFnd80/05221716292D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (401)
757

>  <Formula> (401)
C22H28N6O8

>  <MolWeight> (401)
504.49312

>  <Item Name> (401)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (401)
S5001

>  <Synonyms> (401)
N/A

>  <Target> (401)
JAK

>  <Form> (401)
Citrate

>  <URL> (401)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (401)
540737-29-9

>  <ALogP> (401)
0.193

>  <HBA_Count> (401)
6

>  <HBD_Count> (401)
1

>  <Num_RotatableBonds> (401)
8

>  <Name> (401)
CP-690550 citrate.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/05221716292D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (402)
758

>  <Formula> (402)
C32H36ClNO8

>  <MolWeight> (402)
598.08314

>  <Item Name> (402)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (402)
S1776

>  <Synonyms> (402)
Fareston, Acapodene

>  <Target> (402)
Estrogen/progestogen Receptor

>  <Form> (402)
Citrate

>  <URL> (402)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (402)
89778-27-8

>  <ALogP> (402)
1.945

>  <HBA_Count> (402)
4

>  <HBD_Count> (402)
0

>  <Num_RotatableBonds> (402)
14

>  <Name> (402)
Toremifene Citrate.cdx

$$$$
CAL-1011.cdx
csChFnd80/05221716292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 13  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (403)
759

>  <Formula> (403)
C22H18FN7O

>  <MolWeight> (403)
415.4230232

>  <Item Name> (403)
CAL-101 (GS-1101)

>  <Catalog Number> (403)
S2226

>  <Synonyms> (403)
CAL101

>  <Target> (403)
PI3K

>  <Form> (403)
Free Base

>  <URL> (403)
http://www.selleckchem.com/products/CAL-101.html

>  <CAS Number> (403)
870281-82-6

>  <ALogP> (403)
3.624

>  <HBA_Count> (403)
5

>  <HBD_Count> (403)
2

>  <Num_RotatableBonds> (403)
5

>  <Name> (403)
CAL-1011.cdx

$$$$
BI 6727.cdx
csChFnd80/05221716292D

 45 50  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6108    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9108    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 28  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
M  END
>  <Mol_ID> (404)
760

>  <Formula> (404)
C34H50N8O3

>  <MolWeight> (404)
618.8126

>  <Item Name> (404)
BI6727 (Volasertib)

>  <Catalog Number> (404)
S2235

>  <Synonyms> (404)
N/A

>  <Target> (404)
PLK

>  <Form> (404)
Free Base

>  <URL> (404)
http://www.selleckchem.com/products/BI6727-Volasertib.html

>  <CAS Number> (404)
755038-65-4

>  <ALogP> (404)
4.838

>  <HBA_Count> (404)
5

>  <HBD_Count> (404)
2

>  <Num_RotatableBonds> (404)
10

>  <Name> (404)
BI 6727.cdx

$$$$
PIK-294.cdx
csChFnd80/05221716292D

 37 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   10.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   12.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   12.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   10.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5971    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951    6.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0915    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 21 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
 32 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
>  <Mol_ID> (405)
761

>  <Formula> (405)
C28H23N7O2

>  <MolWeight> (405)
489.52792

>  <Item Name> (405)
PIK-294

>  <Catalog Number> (405)
S2227

>  <Synonyms> (405)
N/A

>  <Target> (405)
PI3K

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/PIK-294.html

>  <CAS Number> (405)
900185-02-6

>  <ALogP> (405)
4.867

>  <HBA_Count> (405)
5

>  <HBD_Count> (405)
2

>  <Num_RotatableBonds> (405)
4

>  <Name> (405)
PIK-294.cdx

$$$$
TAME.cdx
csChFnd80/05221716292D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (406)
762

>  <Formula> (406)
C14H22N4O4S

>  <MolWeight> (406)
342.41388

>  <Item Name> (406)
TAME

>  <Catalog Number> (406)
S2225

>  <Synonyms> (406)
N/A

>  <Target> (406)
APC

>  <Form> (406)
Free Base

>  <URL> (406)
http://www.selleckchem.com/products/TAME.html

>  <CAS Number> (406)
901-47-3

>  <ALogP> (406)
0.749

>  <HBA_Count> (406)
4

>  <HBD_Count> (406)
3

>  <Num_RotatableBonds> (406)
10

>  <Name> (406)
TAME.cdx

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    3.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146    2.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    3.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    8.2250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (407)
763

>  <Formula> (407)
C20H16ClN5O3

>  <MolWeight> (407)
409.82574

>  <Item Name> (407)
Telatinib (BAY 57-9352)

>  <Catalog Number> (407)
S2231

>  <Synonyms> (407)
N/A

>  <Target> (407)
VEGFR, PDGFR, c-Kit

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

>  <CAS Number> (407)
332012-40-5

>  <ALogP> (407)
3.861

>  <HBA_Count> (407)
6

>  <HBD_Count> (407)
2

>  <Num_RotatableBonds> (407)
6

>  <Name> (407)
Telatinib (BAY 57-9352).cdx

$$$$
Phenformin hydrochloride.cdx
csChFnd80/05221716292D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (408)
768

>  <Formula> (408)
C10H16ClN5

>  <MolWeight> (408)
241.72054

>  <Item Name> (408)
Phenformin hydrochloride

>  <Catalog Number> (408)
S2542

>  <Synonyms> (408)
N/A

>  <Target> (408)
AMPK

>  <Form> (408)
Hydrochloride

>  <URL> (408)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

>  <CAS Number> (408)
834-28-6

>  <ALogP> (408)
1.339

>  <HBA_Count> (408)
0

>  <HBD_Count> (408)
3

>  <Num_RotatableBonds> (408)
6

>  <Name> (408)
Phenformin hydrochloride.cdx

$$$$
AZD5438.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741    7.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004    6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    6.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    7.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (409)
770

>  <Formula> (409)
C18H21N5O2S

>  <MolWeight> (409)
371.45664

>  <Item Name> (409)
AZD5438

>  <Catalog Number> (409)
S2621

>  <Synonyms> (409)
N/A

>  <Target> (409)
CDK

>  <Form> (409)
Free Base

>  <URL> (409)
http://www.selleckchem.com/products/AZD5438.html

>  <CAS Number> (409)
602306-29-6

>  <ALogP> (409)
2.966

>  <HBA_Count> (409)
5

>  <HBD_Count> (409)
1

>  <Num_RotatableBonds> (409)
5

>  <Name> (409)
AZD5438.cdx

$$$$
CK-1827452.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (410)
772

>  <Formula> (410)
C20H24FN5O3

>  <MolWeight> (410)
401.4346632

>  <Item Name> (410)
Omecamtiv mecarbil (CK-1827452)

>  <Catalog Number> (410)
S2623

>  <Synonyms> (410)
CK-1827452, CK1827452

>  <Target> (410)
ATPase

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

>  <CAS Number> (410)
873697-71-3

>  <ALogP> (410)
1.794

>  <HBA_Count> (410)
4

>  <HBD_Count> (410)
2

>  <Num_RotatableBonds> (410)
5

>  <Name> (410)
CK-1827452.cdx

$$$$
MG132.cdx
csChFnd80/05221716292D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5461    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (411)
773

>  <Formula> (411)
C26H41N3O5

>  <MolWeight> (411)
475.62084

>  <Item Name> (411)
MG-132

>  <Catalog Number> (411)
S2619

>  <Synonyms> (411)
N/A

>  <Target> (411)
Proteasome

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/MG132.html

>  <CAS Number> (411)
133407-82-6

>  <ALogP> (411)
4.371

>  <HBA_Count> (411)
5

>  <HBD_Count> (411)
3

>  <Num_RotatableBonds> (411)
15

>  <Name> (411)
MG132.cdx

$$$$
OSI-027.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190   10.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   11.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   12.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   11.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   14.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   14.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9895    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   12.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  7  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (412)
774

>  <Formula> (412)
C21H22N6O3

>  <MolWeight> (412)
406.43778

>  <Item Name> (412)
OSI-027

>  <Catalog Number> (412)
S2624

>  <Synonyms> (412)
N/A

>  <Target> (412)
mTOR

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/OSI027.html

>  <CAS Number> (412)
936890-98-1

>  <ALogP> (412)
3.376

>  <HBA_Count> (412)
5

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
4

>  <Name> (412)
OSI-027.cdx

$$$$
PP121.cdx
csChFnd80/05221716292D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    2.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    6.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    6.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (413)
775

>  <Formula> (413)
C17H17N7

>  <MolWeight> (413)
319.36378

>  <Item Name> (413)
PP-121

>  <Catalog Number> (413)
S2622

>  <Synonyms> (413)
N/A

>  <Target> (413)
DNA-PK, mTOR, PDGF

>  <Form> (413)
Free Base

>  <URL> (413)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (413)
1092788-83-4

>  <ALogP> (413)
2.583

>  <HBA_Count> (413)
4

>  <HBD_Count> (413)
2

>  <Num_RotatableBonds> (413)
2

>  <Name> (413)
PP121.cdx

$$$$
WP1130.cdx
csChFnd80/05221716292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (414)
778

>  <Formula> (414)
C19H18BrN3O

>  <MolWeight> (414)
384.26972

>  <Item Name> (414)
Degrasyn (WP1130)

>  <Catalog Number> (414)
S2243

>  <Synonyms> (414)
N/A

>  <Target> (414)
DUB, Bcr-Abl

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (414)
856243-80-6

>  <ALogP> (414)
4.546

>  <HBA_Count> (414)
2

>  <HBD_Count> (414)
1

>  <Num_RotatableBonds> (414)
6

>  <Name> (414)
WP1130.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/05221716292D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (415)
779

>  <Formula> (415)
C32H36ClNO8

>  <MolWeight> (415)
598.08314

>  <Item Name> (415)
Clomifene citrate (Serophene)

>  <Catalog Number> (415)
S2561

>  <Synonyms> (415)
Clomid, Serophene, Milophene

>  <Target> (415)
Estrogen/progestogen Receptor

>  <Form> (415)
Citrate

>  <URL> (415)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (415)
50-41-9

>  <ALogP> (415)
2.129

>  <HBA_Count> (415)
4

>  <HBD_Count> (415)
0

>  <Num_RotatableBonds> (415)
14

>  <Name> (415)
Clomifene citrate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/05221716292D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (416)
783

>  <Formula> (416)
C11H18ClNO3

>  <MolWeight> (416)
247.71852

>  <Item Name> (416)
Isoprenaline hydrochloride

>  <Catalog Number> (416)
S2566

>  <Synonyms> (416)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (416)
Adrenergic Receptor

>  <Form> (416)
Hydrochloride

>  <URL> (416)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (416)
51-30-9

>  <ALogP> (416)
1.481

>  <HBA_Count> (416)
0

>  <HBD_Count> (416)
4

>  <Num_RotatableBonds> (416)
4

>  <Name> (416)
Isoprenaline hydrochloride.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (417)
784

>  <Formula> (417)
C18H19N3O3S

>  <MolWeight> (417)
357.42676

>  <Item Name> (417)
Rosiglitazone (Avandia)

>  <Catalog Number> (417)
S2556

>  <Synonyms> (417)
Avandia, BRL-49653

>  <Target> (417)
PPAR

>  <Form> (417)
Free Base

>  <URL> (417)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (417)
122320-73-4

>  <ALogP> (417)
3.268

>  <HBA_Count> (417)
4

>  <HBD_Count> (417)
1

>  <Num_RotatableBonds> (417)
7

>  <Name> (417)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (418)
785

>  <Formula> (418)
C18H21F3N6O2

>  <MolWeight> (418)
410.3935496

>  <Item Name> (418)
BKM120 (NVP-BKM120)

>  <Catalog Number> (418)
S2247

>  <Synonyms> (418)
N/A

>  <Target> (418)
PI3K

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (418)
944396-07-0

>  <ALogP> (418)
2.342

>  <HBA_Count> (418)
5

>  <HBD_Count> (418)
1

>  <Num_RotatableBonds> (418)
4

>  <Name> (418)
BKM-120.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/05221716292D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.2400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    6.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    8.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    7.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2578    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9624    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    0.2630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 29  1  0  0  0  0
  8 40  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (419)
787

>  <Formula> (419)
C33H32Cl2F3NO3

>  <MolWeight> (419)
618.5132896

>  <Item Name> (419)
GW3965 HCl

>  <Catalog Number> (419)
S2630

>  <Synonyms> (419)
GW-3965

>  <Target> (419)
Liver X Receptor

>  <Form> (419)
hydrochloride

>  <URL> (419)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (419)
405911-17-3

>  <ALogP> (419)
5.473

>  <HBA_Count> (419)
2

>  <HBD_Count> (419)
0

>  <Num_RotatableBonds> (419)
14

>  <Name> (419)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/05221716292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9588    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0473    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (420)
788

>  <Formula> (420)
C22H19N5O

>  <MolWeight> (420)
369.41916

>  <Item Name> (420)
Galunisertib (LY2157299)

>  <Catalog Number> (420)
S2230

>  <Synonyms> (420)
N/A

>  <Target> (420)
TGF-beta/Smad

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/ly2157299.html

>  <CAS Number> (420)
700874-72-2

>  <ALogP> (420)
3.095

>  <HBA_Count> (420)
4

>  <HBD_Count> (420)
1

>  <Num_RotatableBonds> (420)
3

>  <Name> (420)
LY2157299.cdx

$$$$
TAK733.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (421)
790

>  <Formula> (421)
C17H15F2IN4O4

>  <MolWeight> (421)
504.2266764

>  <Item Name> (421)
TAK-733

>  <Catalog Number> (421)
S2617

>  <Synonyms> (421)
N/A

>  <Target> (421)
MEK

>  <Form> (421)
Free Base

>  <URL> (421)
http://www.selleckchem.com/products/tak-733.html

>  <CAS Number> (421)
1035555-63-5

>  <ALogP> (421)
0.383

>  <HBA_Count> (421)
3

>  <HBD_Count> (421)
3

>  <Num_RotatableBonds> (421)
5

>  <Name> (421)
TAK733.cdx

$$$$
URB597.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 11  1  0  0  0  0
M  END
>  <Mol_ID> (422)
791

>  <Formula> (422)
C20H22N2O3

>  <MolWeight> (422)
338.40028

>  <Item Name> (422)
URB597

>  <Catalog Number> (422)
S2631

>  <Synonyms> (422)
KDS-4103

>  <Target> (422)
FAAH

>  <Form> (422)
Free Base

>  <URL> (422)
http://www.selleckchem.com/products/urb597.html

>  <CAS Number> (422)
546141-08-6

>  <ALogP> (422)
3.972

>  <HBA_Count> (422)
3

>  <HBD_Count> (422)
2

>  <Num_RotatableBonds> (422)
5

>  <Name> (422)
URB597.cdx

$$$$
CCT128930.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.1773    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    7.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    8.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    8.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    5.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (423)
792

>  <Formula> (423)
C18H20ClN5

>  <MolWeight> (423)
341.8379

>  <Item Name> (423)
CCT128930

>  <Catalog Number> (423)
S2635

>  <Synonyms> (423)
N/A

>  <Target> (423)
Akt

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/cct128930.html

>  <CAS Number> (423)
885499-61-6

>  <ALogP> (423)
2.813

>  <HBA_Count> (423)
2

>  <HBD_Count> (423)
2

>  <Num_RotatableBonds> (423)
3

>  <Name> (423)
CCT128930.cdx

$$$$
R7935788.cdx
csChFnd80/05221716292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    8.3854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (424)
793

>  <Formula> (424)
C23H26FN6O9P

>  <MolWeight> (424)
580.4595042

>  <Item Name> (424)
R788 (Fostamatinib)

>  <Catalog Number> (424)
S2625

>  <Synonyms> (424)
N/A

>  <Target> (424)
Syk

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/R7935788-Fostamatinib.html

>  <CAS Number> (424)
901119-35-5

>  <ALogP> (424)
3.458

>  <HBA_Count> (424)
9

>  <HBD_Count> (424)
2

>  <Num_RotatableBonds> (424)
10

>  <Name> (424)
R7935788.cdx

$$$$
A66.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.4554    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    3.1118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    3.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    6.7039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    8.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    8.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    9.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    6.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129    8.7439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2358    9.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   10.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    7.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    6.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2087    7.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (425)
794

>  <Formula> (425)
C17H23N5O2S2

>  <MolWeight> (425)
393.52682

>  <Item Name> (425)
A66

>  <Catalog Number> (425)
S2636

>  <Synonyms> (425)
N/A

>  <Target> (425)
PI3K

>  <Form> (425)
Free Base

>  <URL> (425)
http://www.selleckchem.com/products/a66.html

>  <CAS Number> (425)
1166227-08-2

>  <ALogP> (425)
2.383

>  <HBA_Count> (425)
4

>  <HBD_Count> (425)
2

>  <Num_RotatableBonds> (425)
4

>  <Name> (425)
A66.cdx

$$$$
PNU-120596.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2279    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0693    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (426)
795

>  <Formula> (426)
C13H14ClN3O4

>  <MolWeight> (426)
311.72096

>  <Item Name> (426)
PNU-120596

>  <Catalog Number> (426)
S2629

>  <Synonyms> (426)
N/A

>  <Target> (426)
AChR

>  <Form> (426)
Free Base

>  <URL> (426)
http://www.selleckchem.com/products/pnu120596.html

>  <CAS Number> (426)
501925-31-1

>  <ALogP> (426)
2.293

>  <HBA_Count> (426)
5

>  <HBD_Count> (426)
2

>  <Num_RotatableBonds> (426)
4

>  <Name> (426)
PNU-120596.cdx

$$$$
A-674563.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    7.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5644    2.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  1  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (427)
797

>  <Formula> (427)
C22H22N4O

>  <MolWeight> (427)
358.43628

>  <Item Name> (427)
A-674563

>  <Catalog Number> (427)
S2670

>  <Synonyms> (427)
N/A

>  <Target> (427)
Akt, CDK, PKA

>  <Form> (427)
Free Base

>  <URL> (427)
http://www.selleckchem.com/products/a-674563.html

>  <CAS Number> (427)
552325-73-2

>  <ALogP> (427)
3.212

>  <HBA_Count> (427)
3

>  <HBD_Count> (427)
2

>  <Num_RotatableBonds> (427)
6

>  <Name> (427)
A-674563.cdx

$$$$
AS252424.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    0.9417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    4.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217    0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (428)
798

>  <Formula> (428)
C14H8FNO4S

>  <MolWeight> (428)
305.2810232

>  <Item Name> (428)
AS-252424

>  <Catalog Number> (428)
S2671

>  <Synonyms> (428)
N/A

>  <Target> (428)
PI3K

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/as-252424.html

>  <CAS Number> (428)
900515-16-4

>  <ALogP> (428)
3.11

>  <HBA_Count> (428)
3

>  <HBD_Count> (428)
2

>  <Num_RotatableBonds> (428)
2

>  <Name> (428)
AS252424.cdx

$$$$
AS604850.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.3668    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    3.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4239    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (429)
799

>  <Formula> (429)
C11H5F2NO4S

>  <MolWeight> (429)
285.2235064

>  <Item Name> (429)
AS-604850

>  <Catalog Number> (429)
S2681

>  <Synonyms> (429)
N/A

>  <Target> (429)
PI3K

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/as-604850.html

>  <CAS Number> (429)
648449-76-7

>  <ALogP> (429)
3.744

>  <HBA_Count> (429)
4

>  <HBD_Count> (429)
1

>  <Num_RotatableBonds> (429)
1

>  <Name> (429)
AS604850.cdx

$$$$
CHIR124.cdx
csChFnd80/05221716292D

 30 35  0  0  0  0  0  0  0  0999 V2000
    6.1422    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    5.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    7.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    5.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    5.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    7.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2001    5.1917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9339    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10  2  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  1 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  5  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (430)
800

>  <Formula> (430)
C23H22ClN5O

>  <MolWeight> (430)
419.90668

>  <Item Name> (430)
CHIR-124

>  <Catalog Number> (430)
S2683

>  <Synonyms> (430)
N/A

>  <Target> (430)
Chk

>  <Form> (430)
Free Base

>  <URL> (430)
http://www.selleckchem.com/products/chir-124.html

>  <CAS Number> (430)
405168-58-3

>  <ALogP> (430)
3.089

>  <HBA_Count> (430)
2

>  <HBD_Count> (430)
3

>  <Num_RotatableBonds> (430)
3

>  <Name> (430)
CHIR124.cdx

$$$$
GSK1349572.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3157    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5282    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 16  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  6  0  0  0
 22 31  1  6  0  0  0
M  END
>  <Mol_ID> (431)
801

>  <Formula> (431)
C20H19F2N3O5

>  <MolWeight> (431)
419.3787664

>  <Item Name> (431)
Dolutegravir (GSK1349572)

>  <Catalog Number> (431)
S2667

>  <Synonyms> (431)
Dolutegravir

>  <Target> (431)
Integrase

>  <Form> (431)
Free Base

>  <URL> (431)
http://www.selleckchem.com/products/s-gsk1349572.html

>  <CAS Number> (431)
1051375-16-6

>  <ALogP> (431)
0.3

>  <HBA_Count> (431)
4

>  <HBD_Count> (431)
2

>  <Num_RotatableBonds> (431)
3

>  <Name> (431)
GSK1349572.cdx

$$$$
MK0752.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    4.7051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529    9.5465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7496    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (432)
802

>  <Formula> (432)
C21H21ClF2O4S

>  <MolWeight> (432)
442.9038464

>  <Item Name> (432)
MK-0752

>  <Catalog Number> (432)
S2660

>  <Synonyms> (432)
N/A

>  <Target> (432)
Gamma-secretase

>  <Form> (432)
Free Base

>  <URL> (432)
http://www.selleckchem.com/products/mk-0752.html

>  <CAS Number> (432)
471905-41-6

>  <ALogP> (432)
5.615

>  <HBA_Count> (432)
3

>  <HBD_Count> (432)
0

>  <Num_RotatableBonds> (432)
6

>  <Name> (432)
MK0752.cdx

$$$$
PF2545920.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    6.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1907    7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6361    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9272    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2587    0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2991    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0080    2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (433)
803

>  <Formula> (433)
C25H20N4O

>  <MolWeight> (433)
392.4525

>  <Item Name> (433)
PF-2545920

>  <Catalog Number> (433)
S2687

>  <Synonyms> (433)
N/A

>  <Target> (433)
PDE

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/pf-2545920.html

>  <CAS Number> (433)
1292799-56-4

>  <ALogP> (433)
4.763

>  <HBA_Count> (433)
4

>  <HBD_Count> (433)
0

>  <Num_RotatableBonds> (433)
5

>  <Name> (433)
PF2545920.cdx

$$$$
TAK-700.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9616    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    4.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0310    2.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1774    4.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
>  <Mol_ID> (434)
805

>  <Formula> (434)
C18H17N3O2

>  <MolWeight> (434)
307.34648

>  <Item Name> (434)
TAK-700 (Orteronel)

>  <Catalog Number> (434)
S1195

>  <Synonyms> (434)
TAK700

>  <Target> (434)
P450

>  <Form> (434)
Free Base

>  <URL> (434)
http://www.selleckchem.com/products/TAK-700.html

>  <CAS Number> (434)
566939-85-3

>  <ALogP> (434)
1.075

>  <HBA_Count> (434)
2

>  <HBD_Count> (434)
1

>  <Num_RotatableBonds> (434)
2

>  <Name> (434)
TAK-700.cdx

$$$$
PF-00562271.cdx
csChFnd80/05221716292D

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.6243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.3195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    5.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555    7.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6784    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0735    8.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7247    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
M  END
>  <Mol_ID> (435)
806

>  <Formula> (435)
C27H26F3N7O6S2

>  <MolWeight> (435)
665.6638496

>  <Item Name> (435)
PF-00562271

>  <Catalog Number> (435)
S2672

>  <Synonyms> (435)
N/A

>  <Target> (435)
FAK

>  <Form> (435)
Benzenesulfonic

>  <URL> (435)
http://www.selleckchem.com/products/pf-00562271.html

>  <CAS Number> (435)
939791-38-5

>  <ALogP> (435)
3.653

>  <HBA_Count> (435)
6

>  <HBD_Count> (435)
3

>  <Num_RotatableBonds> (435)
9

>  <Name> (435)
PF-00562271.cdx

$$$$
R547.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.2879    7.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    8.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    3.6373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    1.2166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9781    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (436)
807

>  <Formula> (436)
C18H21F2N5O4S

>  <MolWeight> (436)
441.4522464

>  <Item Name> (436)
R547

>  <Catalog Number> (436)
S2688

>  <Synonyms> (436)
N/A

>  <Target> (436)
CDK

>  <Form> (436)
Free Base

>  <URL> (436)
http://www.selleckchem.com/products/r547.html

>  <CAS Number> (436)
741713-40-6

>  <ALogP> (436)
1.133

>  <HBA_Count> (436)
6

>  <HBD_Count> (436)
2

>  <Num_RotatableBonds> (436)
6

>  <Name> (436)
R547.cdx

$$$$
SNX2112.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.6951    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   10.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   10.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    8.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    8.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5364    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    6.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9613    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    3.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464    2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.2846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    0.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  2  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (437)
808

>  <Formula> (437)
C23H27F3N4O3

>  <MolWeight> (437)
464.4806896

>  <Item Name> (437)
SNX-2112

>  <Catalog Number> (437)
S2639

>  <Synonyms> (437)
N/A

>  <Target> (437)
HSP

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/snx-2112.html

>  <CAS Number> (437)
908112-43-6

>  <ALogP> (437)
3.709

>  <HBA_Count> (437)
3

>  <HBD_Count> (437)
3

>  <Num_RotatableBonds> (437)
5

>  <Name> (437)
SNX2112.cdx

$$$$
WAY-600.cdx
csChFnd80/05221716292D

 37 43  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    9.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    7.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667    8.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   11.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   11.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   13.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   11.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4708    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7770    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2713    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3748    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9422    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5728    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (438)
809

>  <Formula> (438)
C28H30N8O

>  <MolWeight> (438)
494.5908

>  <Item Name> (438)
WAY-600

>  <Catalog Number> (438)
S2689

>  <Synonyms> (438)
N/A

>  <Target> (438)
mTOR

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/way-600.html

>  <CAS Number> (438)
1062159-35-6

>  <ALogP> (438)
2.946

>  <HBA_Count> (438)
5

>  <HBD_Count> (438)
1

>  <Num_RotatableBonds> (438)
5

>  <Name> (438)
WAY-600.cdx

$$$$
WYE125132.cdx
csChFnd80/05221716292D

 38 44  0  0  0  0  0  0  0  0999 V2000
    6.2830    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    6.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524    7.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987    8.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    9.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   11.3327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5517   10.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   12.6454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8545   14.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   12.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   10.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    9.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    6.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4981    5.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385    4.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8700    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    7.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    3.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394    5.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
  7 18  1  0  0  0  0
  3 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 19 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (439)
810

>  <Formula> (439)
C27H33N7O4

>  <MolWeight> (439)
519.59542

>  <Item Name> (439)
WYE-125132

>  <Catalog Number> (439)
S2661

>  <Synonyms> (439)
N/A

>  <Target> (439)
mTOR

>  <Form> (439)
Free Base

>  <URL> (439)
http://www.selleckchem.com/products/wye-125132.html

>  <CAS Number> (439)
1144068-46-1

>  <ALogP> (439)
2.093

>  <HBA_Count> (439)
7

>  <HBD_Count> (439)
2

>  <Num_RotatableBonds> (439)
4

>  <Name> (439)
WYE125132.cdx

$$$$
Org 27569.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    0.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4802    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1802    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4802    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3753    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6753    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2753    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (440)
811

>  <Formula> (440)
C24H28ClN3O

>  <MolWeight> (440)
409.95162

>  <Item Name> (440)
Org 27569

>  <Catalog Number> (440)
S1534

>  <Synonyms> (440)
ab120342

>  <Target> (440)
Cannabinoid Receptor

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/Org-27569.html

>  <CAS Number> (440)
868273-06-7

>  <ALogP> (440)
6.213

>  <HBA_Count> (440)
1

>  <HBD_Count> (440)
2

>  <Num_RotatableBonds> (440)
6

>  <Name> (440)
Org 27569.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4206    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3283    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    9.0829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    6.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1527    7.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0339    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4388    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 23 18  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (441)
812

>  <Formula> (441)
C25H27F4N3O3S

>  <MolWeight> (441)
525.5587928

>  <Item Name> (441)
Odanacatib (MK 0822)

>  <Catalog Number> (441)
S1115

>  <Synonyms> (441)
MK0822

>  <Target> (441)
Cathepsin K

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

>  <CAS Number> (441)
603139-19-1

>  <ALogP> (441)
3.978

>  <HBA_Count> (441)
3

>  <HBD_Count> (441)
2

>  <Num_RotatableBonds> (441)
10

>  <Name> (441)
untitled.cdx

$$$$
BMS-754807.cdx
csChFnd80/05221716292D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    8.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    7.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1783    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    6.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    7.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871    2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    5.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    5.0504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 20 24  1  1  0  0  0
 20 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (442)
813

>  <Formula> (442)
C23H24FN9O

>  <MolWeight> (442)
461.4947632

>  <Item Name> (442)
BMS-754807

>  <Catalog Number> (442)
S1124

>  <Synonyms> (442)
N/A

>  <Target> (442)
IGF-1R

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/BMS-754807.html

>  <CAS Number> (442)
1001350-96-4

>  <ALogP> (442)
4.069

>  <HBA_Count> (442)
5

>  <HBD_Count> (442)
3

>  <Num_RotatableBonds> (442)
6

>  <Name> (442)
BMS-754807.cdx

$$$$
AM1241.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7497    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5875    8.8421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2875    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    7.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    8.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875   10.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   10.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521    6.0580    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 15 20  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 24 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (443)
814

>  <Formula> (443)
C22H22IN3O3

>  <MolWeight> (443)
503.33285

>  <Item Name> (443)
AM-1241

>  <Catalog Number> (443)
S1544

>  <Synonyms> (443)
AM1241

>  <Target> (443)
Cannabinoid Receptor

>  <Form> (443)
Free Base

>  <URL> (443)
http://www.selleckchem.com/products/AM-1241.html

>  <CAS Number> (443)
444912-48-5

>  <ALogP> (443)
5.29

>  <HBA_Count> (443)
1

>  <HBD_Count> (443)
0

>  <Num_RotatableBonds> (443)
5

>  <Name> (443)
AM1241.cdx

$$$$
TWS119.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (444)
816

>  <Formula> (444)
C18H14N4O2

>  <MolWeight> (444)
318.32936

>  <Item Name> (444)
TWS119

>  <Catalog Number> (444)
S1590

>  <Synonyms> (444)
N/A

>  <Target> (444)
GSK-3

>  <Form> (444)
Free Base

>  <URL> (444)
http://www.selleckchem.com/products/TWS119.html

>  <CAS Number> (444)
601514-19-6

>  <ALogP> (444)
3.464

>  <HBA_Count> (444)
3

>  <HBD_Count> (444)
3

>  <Num_RotatableBonds> (444)
3

>  <Name> (444)
TWS119.cdx

$$$$
Apatinib.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
   10.9104    2.6104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3104    2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4242    6.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 12 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  3  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (445)
817

>  <Formula> (445)
C25H27N5O4S

>  <MolWeight> (445)
493.57798

>  <Item Name> (445)
Apatinib (YN968D1)

>  <Catalog Number> (445)
S2221

>  <Synonyms> (445)
YN968D1

>  <Target> (445)
VEGFR

>  <Form> (445)
Sulfate

>  <URL> (445)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

>  <CAS Number> (445)
811803-05-1

>  <ALogP> (445)
3.164

>  <HBA_Count> (445)
3

>  <HBD_Count> (445)
2

>  <Num_RotatableBonds> (445)
6

>  <Name> (445)
Apatinib.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3075    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8026    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  6  0  0  0
M  END
>  <Mol_ID> (446)
818

>  <Formula> (446)
C25H26ClN5O3

>  <MolWeight> (446)
479.95864

>  <Item Name> (446)
BMS-536924

>  <Catalog Number> (446)
S1012

>  <Synonyms> (446)
N/A

>  <Target> (446)
IGF-1R

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/BMS-536924.html

>  <CAS Number> (446)
468740-43-4

>  <ALogP> (446)
2.385

>  <HBA_Count> (446)
3

>  <HBD_Count> (446)
4

>  <Num_RotatableBonds> (446)
6

>  <Name> (446)
untitled.cdx

$$$$
937174-76-0.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    4.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    5.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 17  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (447)
819

>  <Formula> (447)
C21H27N7O3

>  <MolWeight> (447)
425.48418

>  <Item Name> (447)
GSK690693

>  <Catalog Number> (447)
S1113

>  <Synonyms> (447)
N/A

>  <Target> (447)
Akt

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/GSK690693.html

>  <CAS Number> (447)
937174-76-0

>  <ALogP> (447)
1.839

>  <HBA_Count> (447)
6

>  <HBD_Count> (447)
2

>  <Num_RotatableBonds> (447)
7

>  <Name> (447)
937174-76-0.cdx

$$$$
LY2603618.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (448)
824

>  <Formula> (448)
C18H22BrN5O3

>  <MolWeight> (448)
436.30298

>  <Item Name> (448)
LY2603618 (IC-83)

>  <Catalog Number> (448)
S2626

>  <Synonyms> (448)
N/A

>  <Target> (448)
Chk

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/LY2603618-IC-83.html

>  <CAS Number> (448)
911222-45-2

>  <ALogP> (448)
1.58

>  <HBA_Count> (448)
5

>  <HBD_Count> (448)
3

>  <Num_RotatableBonds> (448)
5

>  <Name> (448)
LY2603618.cdx

$$$$
Clinofbrate.cdx
csChFnd80/05221716292D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4211    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9087    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8803    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (449)
827

>  <Formula> (449)
C28H36O6

>  <MolWeight> (449)
468.58184

>  <Item Name> (449)
Clinofibrate

>  <Catalog Number> (449)
S2664

>  <Synonyms> (449)
Lipoclin

>  <Target> (449)
RAAS

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/clinofibrate.html

>  <CAS Number> (449)
30299-08-2

>  <ALogP> (449)
6.829

>  <HBA_Count> (449)
4

>  <HBD_Count> (449)
0

>  <Num_RotatableBonds> (449)
10

>  <Name> (449)
Clinofbrate.cdx

$$$$
GSK1120212.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 14  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (450)
828

>  <Formula> (450)
C26H23FIN5O4

>  <MolWeight> (450)
615.3947932

>  <Item Name> (450)
GSK1120212 (Trametinib)

>  <Catalog Number> (450)
S2673

>  <Synonyms> (450)
GSK212

>  <Target> (450)
MEK

>  <Form> (450)
Free Base

>  <URL> (450)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (450)
871700-17-3

>  <ALogP> (450)
3.176

>  <HBA_Count> (450)
4

>  <HBD_Count> (450)
2

>  <Num_RotatableBonds> (450)
5

>  <Name> (450)
GSK1120212.cdx

$$$$
ICG001.cdx
csChFnd80/05221716292D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (451)
829

>  <Formula> (451)
C33H32N4O4

>  <MolWeight> (451)
548.63158

>  <Item Name> (451)
ICG-001

>  <Catalog Number> (451)
S2662

>  <Synonyms> (451)
N/A

>  <Target> (451)
Wnt/beta-catenin

>  <Form> (451)
Free Base

>  <URL> (451)
http://www.selleckchem.com/products/icg-001.html

>  <CAS Number> (451)
780757-88-2

>  <ALogP> (451)
4.065

>  <HBA_Count> (451)
3

>  <HBD_Count> (451)
2

>  <Num_RotatableBonds> (451)
6

>  <Name> (451)
ICG001.cdx

$$$$
PF3845.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (452)
830

>  <Formula> (452)
C24H23F3N4O2

>  <MolWeight> (452)
456.4602296

>  <Item Name> (452)
PF-3845

>  <Catalog Number> (452)
S2666

>  <Synonyms> (452)
N/A

>  <Target> (452)
FAAH

>  <Form> (452)
Free Base

>  <URL> (452)
http://www.selleckchem.com/products/pf-3845.html

>  <CAS Number> (452)
1196109-52-0

>  <ALogP> (452)
4.55

>  <HBA_Count> (452)
4

>  <HBD_Count> (452)
1

>  <Num_RotatableBonds> (452)
6

>  <Name> (452)
PF3845.cdx

$$$$
SNX5422.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.0041    4.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    4.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    6.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    5.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    7.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    3.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    8.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    9.1494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    8.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    9.4824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8496    4.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579    3.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0579    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4827    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6910    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8992    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1074    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8992    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 20 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (453)
831

>  <Formula> (453)
C25H30F3N5O4

>  <MolWeight> (453)
521.5320096

>  <Item Name> (453)
PF-04929113 (SNX-5422)

>  <Catalog Number> (453)
S2656

>  <Synonyms> (453)
N/A

>  <Target> (453)
HSP

>  <Form> (453)
Free Base

>  <URL> (453)
http://www.selleckchem.com/products/pf-04929113.html

>  <CAS Number> (453)
908115-27-5

>  <ALogP> (453)
3.126

>  <HBA_Count> (453)
5

>  <HBD_Count> (453)
3

>  <Num_RotatableBonds> (453)
8

>  <Name> (453)
SNX5422.cdx

$$$$
ADL5859.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   10.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   10.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   11.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590   12.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415    5.7095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 10 16  1  0  0  0  0
  6 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (454)
832

>  <Formula> (454)
C24H29ClN2O3

>  <MolWeight> (454)
428.95166

>  <Item Name> (454)
ADL5859 HCl

>  <Catalog Number> (454)
S1139

>  <Synonyms> (454)
N/A

>  <Target> (454)
Opioid Receptor

>  <Form> (454)
Hydrochloride

>  <URL> (454)
http://www.selleckchem.com/products/ADL-5859.html

>  <CAS Number> (454)
850173-95-4

>  <ALogP> (454)
3.196

>  <HBA_Count> (454)
2

>  <HBD_Count> (454)
2

>  <Num_RotatableBonds> (454)
4

>  <Name> (454)
ADL5859.cdx

$$$$
Ciprofibrate.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (455)
834

>  <Formula> (455)
C13H14Cl2O3

>  <MolWeight> (455)
289.15446

>  <Item Name> (455)
Ciprofibrate

>  <Catalog Number> (455)
S2665

>  <Synonyms> (455)
N/A

>  <Target> (455)
PPAR

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/ciprofibrate.html

>  <CAS Number> (455)
52214-84-3

>  <ALogP> (455)
2.954

>  <HBA_Count> (455)
2

>  <HBD_Count> (455)
0

>  <Num_RotatableBonds> (455)
4

>  <Name> (455)
Ciprofibrate.cdx

$$$$
PHA-665752.cdx
csChFnd80/05221716292D

 43 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    9.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059   10.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    9.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6017    6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    5.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634    5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8545    7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421    7.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1290    7.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4735    4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4970    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8616    4.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659    3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020    4.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1145    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8234    6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4311    6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7562    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8849    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8849    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0393    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2164    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (456)
835

>  <Formula> (456)
C32H34Cl2N4O4S

>  <MolWeight> (456)
641.60776

>  <Item Name> (456)
PHA-665752

>  <Catalog Number> (456)
S1070

>  <Synonyms> (456)
N/A

>  <Target> (456)
c-Met

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/PHA-665752.html

>  <CAS Number> (456)
477575-56-7

>  <ALogP> (456)
5.689

>  <HBA_Count> (456)
4

>  <HBD_Count> (456)
2

>  <Num_RotatableBonds> (456)
7

>  <Name> (456)
PHA-665752.cdx

$$$$
Geldanamycin.cdx
csChFnd80/05221716292D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.5118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9035    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    2.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2703    3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7582    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
  6 25  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  1  0  0  0
 21 28  1  1  0  0  0
 16 29  1  1  0  0  0
 11 30  2  0  0  0  0
 17 31  1  6  0  0  0
 14 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  6  0  0  0
 22 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (457)
837

>  <Formula> (457)
C29H40N2O9

>  <MolWeight> (457)
560.6359

>  <Item Name> (457)
Geldanamycin

>  <Catalog Number> (457)
S2713

>  <Synonyms> (457)
N/A

>  <Target> (457)
HSP

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (457)
30562-34-6

>  <ALogP> (457)
2.36

>  <HBA_Count> (457)
8

>  <HBD_Count> (457)
3

>  <Num_RotatableBonds> (457)
5

>  <Name> (457)
Geldanamycin.cdx

$$$$
A769662.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8514    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783    5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109    6.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    4.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  2  0  0  0  0
 23 24  3  0  0  0  0
M  END
>  <Mol_ID> (458)
838

>  <Formula> (458)
C20H12N2O3S

>  <MolWeight> (458)
360.38588

>  <Item Name> (458)
A-769662

>  <Catalog Number> (458)
S2697

>  <Synonyms> (458)
N/A

>  <Target> (458)
AMPK

>  <Form> (458)
Free Base

>  <URL> (458)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (458)
844499-71-4

>  <ALogP> (458)
3.135

>  <HBA_Count> (458)
1

>  <HBD_Count> (458)
3

>  <Num_RotatableBonds> (458)
2

>  <Name> (458)
A769662.cdx

$$$$
KX2-391.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 14 32  2  0  0  0  0
M  END
>  <Mol_ID> (459)
840

>  <Formula> (459)
C26H29N3O3

>  <MolWeight> (459)
431.52676

>  <Item Name> (459)
KX2-391

>  <Catalog Number> (459)
S2700

>  <Synonyms> (459)
N/A

>  <Target> (459)
Src

>  <Form> (459)
Free Base

>  <URL> (459)
http://www.selleckchem.com/products/kx2-391.html

>  <CAS Number> (459)
897016-82-9

>  <ALogP> (459)
3.262

>  <HBA_Count> (459)
4

>  <HBD_Count> (459)
1

>  <Num_RotatableBonds> (459)
9

>  <Name> (459)
KX2-391.cdx

$$$$
CP91149.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    3.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2753    3.6247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9729    2.4165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9729    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2753    6.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9753    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2753    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    6.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4607    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 15 26  1  6  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
>  <Mol_ID> (460)
841

>  <Formula> (460)
C21H22ClN3O3

>  <MolWeight> (460)
399.87068

>  <Item Name> (460)
CP-91149

>  <Catalog Number> (460)
S2717

>  <Synonyms> (460)
N/A

>  <Target> (460)
Phosphorylase

>  <Form> (460)
Free Base

>  <URL> (460)
http://www.selleckchem.com/products/cp-91149.html

>  <CAS Number> (460)
186392-40-5

>  <ALogP> (460)
3.082

>  <HBA_Count> (460)
2

>  <HBD_Count> (460)
3

>  <Num_RotatableBonds> (460)
6

>  <Name> (460)
CP91149.cdx

$$$$
GSK1838705A.cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.6289    8.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.3205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    7.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    8.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    3.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31  5  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (461)
842

>  <Formula> (461)
C27H29FN8O3

>  <MolWeight> (461)
532.5693632

>  <Item Name> (461)
GSK1838705A

>  <Catalog Number> (461)
S2703

>  <Synonyms> (461)
N/A

>  <Target> (461)
IGF-1, ALK

>  <Form> (461)
Free Base

>  <URL> (461)
http://www.selleckchem.com/products/gsk1838705a.html

>  <CAS Number> (461)
1116235-97-2

>  <ALogP> (461)
3.508

>  <HBA_Count> (461)
5

>  <HBD_Count> (461)
4

>  <Num_RotatableBonds> (461)
8

>  <Name> (461)
GSK1838705A.cdx

$$$$
YO 01027.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 21  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
M  END
>  <Mol_ID> (462)
843

>  <Formula> (462)
C26H23F2N3O3

>  <MolWeight> (462)
463.4759264

>  <Item Name> (462)
YO-01027 (Dibenzazepine)

>  <Catalog Number> (462)
S2711

>  <Synonyms> (462)
N/A

>  <Target> (462)
Gamma-secretase

>  <Form> (462)
Free Base

>  <URL> (462)
http://www.selleckchem.com/products/yo-01027.html

>  <CAS Number> (462)
209984-56-5

>  <ALogP> (462)
3.277

>  <HBA_Count> (462)
3

>  <HBD_Count> (462)
2

>  <Num_RotatableBonds> (462)
5

>  <Name> (462)
YO 01027.cdx

$$$$
ZM336372.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (463)
844

>  <Formula> (463)
C23H23N3O3

>  <MolWeight> (463)
389.44702

>  <Item Name> (463)
ZM 336372

>  <Catalog Number> (463)
S2720

>  <Synonyms> (463)
N/A

>  <Target> (463)
Raf

>  <Form> (463)
Free Base

>  <URL> (463)
http://www.selleckchem.com/products/zm-336372.html

>  <CAS Number> (463)
208260-29-1

>  <ALogP> (463)
3.805

>  <HBA_Count> (463)
2

>  <HBD_Count> (463)
3

>  <Num_RotatableBonds> (463)
5

>  <Name> (463)
ZM336372.cdx

$$$$
TG101348.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2620    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    7.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (464)
846

>  <Formula> (464)
C27H36N6O3S

>  <MolWeight> (464)
524.67814

>  <Item Name> (464)
Fedratinib (SAR302503, TG101348)

>  <Catalog Number> (464)
S2736

>  <Synonyms> (464)
N/A

>  <Target> (464)
JAK

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/tg-101348.html

>  <CAS Number> (464)
936091-26-8

>  <ALogP> (464)
5.123

>  <HBA_Count> (464)
5

>  <HBD_Count> (464)
3

>  <Num_RotatableBonds> (464)
11

>  <Name> (464)
TG101348.cdx

$$$$
AZ3146.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    4.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    5.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    7.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8653    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4098    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4098    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 13  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
>  <Mol_ID> (465)
847

>  <Formula> (465)
C24H32N6O3

>  <MolWeight> (465)
452.54928

>  <Item Name> (465)
AZ 3146

>  <Catalog Number> (465)
S2731

>  <Synonyms> (465)
N/A

>  <Target> (465)
Kinesin

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/az-3146.html

>  <CAS Number> (465)
1124329-14-1

>  <ALogP> (465)
3.416

>  <HBA_Count> (465)
5

>  <HBD_Count> (465)
1

>  <Num_RotatableBonds> (465)
6

>  <Name> (465)
AZ3146.cdx

$$$$
CH2132799.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    1.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713    2.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456    3.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (466)
848

>  <Formula> (466)
C15H19N7O3S

>  <MolWeight> (466)
377.42146

>  <Item Name> (466)
CH5132799

>  <Catalog Number> (466)
S2699

>  <Synonyms> (466)
N/A

>  <Target> (466)
PI3K, mTOR

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/ch5132799.html

>  <CAS Number> (466)
1007207-67-1

>  <ALogP> (466)
0.095

>  <HBA_Count> (466)
7

>  <HBD_Count> (466)
1

>  <Num_RotatableBonds> (466)
3

>  <Name> (466)
CH2132799.cdx

$$$$
GDC 0980.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
   12.0705    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0705    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7036    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    4.6302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    7.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    8.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7903    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
M  END
>  <Mol_ID> (467)
849

>  <Formula> (467)
C23H30N8O3S

>  <MolWeight> (467)
498.6011

>  <Item Name> (467)
Apitolisib (GDC-0980, RG7422)

>  <Catalog Number> (467)
S2696

>  <Synonyms> (467)
N/A

>  <Target> (467)
mTOR, PI3K

>  <Form> (467)
Free Base

>  <URL> (467)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

>  <CAS Number> (467)
1032754-93-0

>  <ALogP> (467)
1.013

>  <HBA_Count> (467)
6

>  <HBD_Count> (467)
2

>  <Num_RotatableBonds> (467)
5

>  <Name> (467)
GDC 0980.cdx

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (468)
850

>  <Formula> (468)
C14H16ClF2N3S

>  <MolWeight> (468)
331.8117464

>  <Item Name> (468)
Nepicastat hydrochloride

>  <Catalog Number> (468)
S2695

>  <Synonyms> (468)
SYN117

>  <Target> (468)
Hydroxylase

>  <Form> (468)
Hydrochloride

>  <URL> (468)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <CAS Number> (468)
170151-24-3

>  <ALogP> (468)
3.008

>  <HBA_Count> (468)
0

>  <HBD_Count> (468)
2

>  <Num_RotatableBonds> (468)
2

>  <Name> (468)
Nepicastat hydrochloride.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (469)
852

>  <Formula> (469)
C24H26N2O4

>  <MolWeight> (469)
406.47424

>  <Item Name> (469)
Carvedilol

>  <Catalog Number> (469)
S1831

>  <Synonyms> (469)
Coreg, Dilatrend

>  <Target> (469)
Adrenergic Receptor

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/carvedilol.html

>  <CAS Number> (469)
72956-09-3

>  <ALogP> (469)
4.014

>  <HBA_Count> (469)
3

>  <HBD_Count> (469)
3

>  <Num_RotatableBonds> (469)
10

>  <Name> (469)
CARVEDILOL (carvedilol).cdx

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/05221716292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (470)
854

>  <Formula> (470)
C9H14ClNO2

>  <MolWeight> (470)
203.66596

>  <Item Name> (470)
Phenylephrine hydrochloride

>  <Catalog Number> (470)
S2569

>  <Synonyms> (470)
N/A

>  <Target> (470)
Adrenergic Receptor

>  <Form> (470)
Hydrochloride

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

>  <CAS Number> (470)
61-76-7

>  <ALogP> (470)
0.997

>  <HBA_Count> (470)
0

>  <HBD_Count> (470)
3

>  <Num_RotatableBonds> (470)
3

>  <Name> (470)
Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6995    4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946    4.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (471)
855

>  <Formula> (471)
C24H34O4

>  <MolWeight> (471)
386.52436

>  <Item Name> (471)
Medroxyprogesterone acetate

>  <Catalog Number> (471)
S2567

>  <Synonyms> (471)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (471)
Estrogen/progestogen Receptor

>  <Form> (471)
Free Base

>  <URL> (471)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (471)
71-58-9

>  <ALogP> (471)
3.755

>  <HBA_Count> (471)
4

>  <HBD_Count> (471)
0

>  <Num_RotatableBonds> (471)
3

>  <Name> (471)
Medroxyprogesterone acetate.cdx

$$$$
NU-7441(KU-57788).cdx
csChFnd80/05221716292D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    2.8025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (472)
858

>  <Formula> (472)
C25H19NO3S

>  <MolWeight> (472)
413.48826

>  <Item Name> (472)
NU7441(KU-57788)

>  <Catalog Number> (472)
S2638

>  <Synonyms> (472)
N/A

>  <Target> (472)
DNA-PK, PI3K

>  <Form> (472)
Free Base

>  <URL> (472)
http://www.selleckchem.com/products/nu7441.html

>  <CAS Number> (472)
503468-95-9

>  <ALogP> (472)
5.403

>  <HBA_Count> (472)
3

>  <HBD_Count> (472)
0

>  <Num_RotatableBonds> (472)
2

>  <Name> (472)
NU-7441(KU-57788).cdx

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (473)
859

>  <Formula> (473)
C21H21Cl2NO5

>  <MolWeight> (473)
438.30114

>  <Item Name> (473)
Flavopiridol (Alvocidib) HCl

>  <Catalog Number> (473)
S2679

>  <Synonyms> (473)
N/A

>  <Target> (473)
CDK

>  <Form> (473)
Hydrochloride

>  <URL> (473)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

>  <CAS Number> (473)
131740-09-5

>  <ALogP> (473)
3.49

>  <HBA_Count> (473)
2

>  <HBD_Count> (473)
3

>  <Num_RotatableBonds> (473)
2

>  <Name> (473)
Flavopiridol hydrochloride.cdx

$$$$
PH797804.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   15.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   14.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    6.0496    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (474)
860

>  <Formula> (474)
C22H19BrF2N2O3

>  <MolWeight> (474)
477.2986664

>  <Item Name> (474)
PH-797804

>  <Catalog Number> (474)
S2726

>  <Synonyms> (474)
N/A

>  <Target> (474)
p38 MAPK

>  <Form> (474)
Free Base

>  <URL> (474)
http://www.selleckchem.com/products/ph-797804.html

>  <CAS Number> (474)
586379-66-0

>  <ALogP> (474)
3.801

>  <HBA_Count> (474)
3

>  <HBD_Count> (474)
1

>  <Num_RotatableBonds> (474)
5

>  <Name> (474)
PH797804.cdx

$$$$
PF299804.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    4.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484    0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5574    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560    2.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    4.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528    4.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9436    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7151    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1399    7.0387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1699    4.2404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 17 16  2  0  0  0  0
 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13  6  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (475)
861

>  <Formula> (475)
C24H25ClFN5O2

>  <MolWeight> (475)
469.9390032

>  <Item Name> (475)
Dacomitinib (PF299804, PF-00299804)

>  <Catalog Number> (475)
S2727

>  <Synonyms> (475)
N/A

>  <Target> (475)
EGFR

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/pf299804.html

>  <CAS Number> (475)
1110813-31-4

>  <ALogP> (475)
5.055

>  <HBA_Count> (475)
4

>  <HBD_Count> (475)
2

>  <Num_RotatableBonds> (475)
7

>  <Name> (475)
PF299804.cdx

$$$$
SB415286.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.2396    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    6.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    3.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    5.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    5.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2871    0.5657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    3.3796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    4.7383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 19  2  0  0  0  0
  4 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (476)
862

>  <Formula> (476)
C16H10ClN3O5

>  <MolWeight> (476)
359.7207

>  <Item Name> (476)
SB 415286

>  <Catalog Number> (476)
S2729

>  <Synonyms> (476)
N/A

>  <Target> (476)
GSK-3

>  <Form> (476)
Free Base

>  <URL> (476)
http://www.selleckchem.com/products/sb-415286.html

>  <CAS Number> (476)
264218-23-7

>  <ALogP> (476)
2.49

>  <HBA_Count> (476)
2

>  <HBD_Count> (476)
3

>  <Num_RotatableBonds> (476)
4

>  <Name> (476)
SB415286.cdx

$$$$
INK 128.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    8.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    9.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    9.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589   10.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (477)
863

>  <Formula> (477)
C15H15N7O

>  <MolWeight> (477)
309.3259

>  <Item Name> (477)
INK 128 (MLN0128)

>  <Catalog Number> (477)
S2811

>  <Synonyms> (477)
N/A

>  <Target> (477)
mTOR

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/ink128.html

>  <CAS Number> (477)
1224844-38-5

>  <ALogP> (477)
1.886

>  <HBA_Count> (477)
5

>  <HBD_Count> (477)
2

>  <Num_RotatableBonds> (477)
2

>  <Name> (477)
INK 128.cdx

$$$$
Linagliptin.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5448    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424    0.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 18 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  1  0  0  0
M  END
>  <Mol_ID> (478)
864

>  <Formula> (478)
C25H28N8O2

>  <MolWeight> (478)
472.54222

>  <Item Name> (478)
Linagliptin (BI-1356)

>  <Catalog Number> (478)
S3031

>  <Synonyms> (478)
N/A

>  <Target> (478)
DPP-4

>  <Form> (478)
Free Base

>  <URL> (478)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

>  <CAS Number> (478)
668270-12-0

>  <ALogP> (478)
2.718

>  <HBA_Count> (478)
5

>  <HBD_Count> (478)
1

>  <Num_RotatableBonds> (478)
5

>  <Name> (478)
Linagliptin.cdx

$$$$
SCH727965.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2704    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   10.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   10.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (479)
865

>  <Formula> (479)
C21H28N6O2

>  <MolWeight> (479)
396.48602

>  <Item Name> (479)
Dinaciclib (SCH727965)

>  <Catalog Number> (479)
S2768

>  <Synonyms> (479)
N/A

>  <Target> (479)
CDK

>  <Form> (479)
Free Base

>  <URL> (479)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

>  <CAS Number> (479)
779353-01-4

>  <ALogP> (479)
2.152

>  <HBA_Count> (479)
2

>  <HBD_Count> (479)
2

>  <Num_RotatableBonds> (479)
7

>  <Name> (479)
SCH727965.cdx

$$$$
MK-5108.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4702    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (480)
866

>  <Formula> (480)
C22H21ClFN3O3S

>  <MolWeight> (480)
461.9368432

>  <Item Name> (480)
MK-5108 (VX-689)

>  <Catalog Number> (480)
S2770

>  <Synonyms> (480)
N/A

>  <Target> (480)
Aurora Kinase

>  <Form> (480)
Free Base

>  <URL> (480)
http://www.selleckchem.com/products/mk-5108-vx-689.html

>  <CAS Number> (480)
1010085-13-8

>  <ALogP> (480)
5.574

>  <HBA_Count> (480)
4

>  <HBD_Count> (480)
1

>  <Num_RotatableBonds> (480)
7

>  <Name> (480)
MK-5108.cdx

$$$$
CP868569.cdx
csChFnd80/05221716292D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    3.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431    5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    6.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    7.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404    7.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    3.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (481)
867

>  <Formula> (481)
C26H29N5O2

>  <MolWeight> (481)
443.54076

>  <Item Name> (481)
Crenolanib (CP-868596)

>  <Catalog Number> (481)
S2730

>  <Synonyms> (481)
N/A

>  <Target> (481)
PDGFR

>  <Form> (481)
Free Base

>  <URL> (481)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (481)
670220-88-9

>  <ALogP> (481)
3.192

>  <HBA_Count> (481)
4

>  <HBD_Count> (481)
1

>  <Num_RotatableBonds> (481)
5

>  <Name> (481)
CP868569.cdx

$$$$
PAC1.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (482)
871

>  <Formula> (482)
C23H28N4O2

>  <MolWeight> (482)
392.49402

>  <Item Name> (482)
PAC-1

>  <Catalog Number> (482)
S2738

>  <Synonyms> (482)
Procaspase activating compound 1

>  <Target> (482)
Caspase

>  <Form> (482)
Free Base

>  <URL> (482)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (482)
315183-21-2

>  <ALogP> (482)
3.331

>  <HBA_Count> (482)
2

>  <HBD_Count> (482)
2

>  <Num_RotatableBonds> (482)
8

>  <Name> (482)
PAC1.cdx

$$$$
Pramipexole.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (483)
872

>  <Formula> (483)
C10H17N3S

>  <MolWeight> (483)
211.32708

>  <Item Name> (483)
Pramipexole (Mirapex)

>  <Catalog Number> (483)
S2460

>  <Synonyms> (483)
Mirapexin, Sifrol

>  <Target> (483)
Dopamine Receptor

>  <Form> (483)
Free Base

>  <URL> (483)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (483)
104632-26-0

>  <ALogP> (483)
1.383

>  <HBA_Count> (483)
1

>  <HBD_Count> (483)
2

>  <Num_RotatableBonds> (483)
3

>  <Name> (483)
Pramipexole.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.0573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (484)
873

>  <Formula> (484)
C20H22ClN3O2

>  <MolWeight> (484)
371.86058

>  <Item Name> (484)
Tubastatin A hydrochloride

>  <Catalog Number> (484)
S2627

>  <Synonyms> (484)
N/A

>  <Target> (484)
HDAC

>  <Form> (484)
Hydrochloride

>  <URL> (484)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (484)
1310693-92-5

>  <ALogP> (484)
3.463

>  <HBA_Count> (484)
1

>  <HBD_Count> (484)
1

>  <Num_RotatableBonds> (484)
3

>  <Name> (484)
Tubastatin A hydrochloride.cdx

$$$$
AG-1478.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (485)
874

>  <Formula> (485)
C16H14ClN3O2

>  <MolWeight> (485)
315.75426

>  <Item Name> (485)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (485)
S2728

>  <Synonyms> (485)
Tyrphostin AG-1478

>  <Target> (485)
EGFR

>  <Form> (485)
Free Base

>  <URL> (485)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (485)
153436-53-4

>  <ALogP> (485)
4.109

>  <HBA_Count> (485)
4

>  <HBD_Count> (485)
1

>  <Num_RotatableBonds> (485)
4

>  <Name> (485)
AG-1478.cdx

$$$$
PF-04691502.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (486)
875

>  <Formula> (486)
C22H27N5O4

>  <MolWeight> (486)
425.48088

>  <Item Name> (486)
PF-04691502

>  <Catalog Number> (486)
S2743

>  <Synonyms> (486)
N/A

>  <Target> (486)
mTOR, PI3K, Akt

>  <Form> (486)
Free Base

>  <URL> (486)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (486)
1013101-36-4

>  <ALogP> (486)
1.616

>  <HBA_Count> (486)
6

>  <HBD_Count> (486)
2

>  <Num_RotatableBonds> (486)
6

>  <Name> (486)
PF-04691502.cdx

$$$$
Benidipine hydrochloride.cdx
csChFnd80/05221716292D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.3434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.5434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5240    9.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.8434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  9 25  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 16 35  1  0  0  0  0
  7 15  1  0  0  0  0
 15 36  2  0  0  0  0
  3 17  1  0  0  0  0
 17 37  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (487)
877

>  <Formula> (487)
C28H32ClN3O6

>  <MolWeight> (487)
542.02318

>  <Item Name> (487)
Benidipine hydrochloride

>  <Catalog Number> (487)
S2017

>  <Synonyms> (487)
N/A

>  <Target> (487)
calcium channel

>  <Form> (487)
Hydrochloride

>  <URL> (487)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (487)
91599-74-5

>  <ALogP> (487)
4.36

>  <HBA_Count> (487)
4

>  <HBD_Count> (487)
1

>  <Num_RotatableBonds> (487)
9

>  <Name> (487)
Benidipine hydrochloride.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/05221716292D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256   11.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353   10.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374   10.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406   11.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   16.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   13.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353    1.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374    1.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    7.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471    5.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  1  0  0  0
 29 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (488)
880

>  <Formula> (488)
C42H52N4O12

>  <MolWeight> (488)
804.88188

>  <Item Name> (488)
Formoterol hemifumarate

>  <Catalog Number> (488)
S2020

>  <Synonyms> (488)
N/A

>  <Target> (488)
Adrenergic Receptor

>  <Form> (488)
Hemifumarate

>  <URL> (488)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (488)
43229-80-7

>  <ALogP> (488)
-1.526

>  <HBA_Count> (488)
6

>  <HBD_Count> (488)
8

>  <Num_RotatableBonds> (488)
18

>  <Name> (488)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    5.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    6.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    6.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (489)
881

>  <Formula> (489)
C23H23NO5S

>  <MolWeight> (489)
425.49742

>  <Item Name> (489)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (489)
S2024

>  <Synonyms> (489)
N/A

>  <Target> (489)
Histamine Receptor

>  <Form> (489)
Fumarate

>  <URL> (489)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (489)
34580-14-8

>  <ALogP> (489)
0.772

>  <HBA_Count> (489)
3

>  <HBD_Count> (489)
0

>  <Num_RotatableBonds> (489)
2

>  <Name> (489)
Ketotifen fumarate.cdx

$$$$
Lacidipine.cdx
csChFnd80/05221716292D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (490)
882

>  <Formula> (490)
C26H33NO6

>  <MolWeight> (490)
455.54332

>  <Item Name> (490)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (490)
S1994

>  <Synonyms> (490)
Lacipil, Motens

>  <Target> (490)
Calcium Channel

>  <Form> (490)
Free Base

>  <URL> (490)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (490)
103890-78-4

>  <ALogP> (490)
3.824

>  <HBA_Count> (490)
6

>  <HBD_Count> (490)
1

>  <Num_RotatableBonds> (490)
11

>  <Name> (490)
Lacidipine.cdx

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/05221716292D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (491)
888

>  <Formula> (491)
C15H25ClN2O2

>  <MolWeight> (491)
300.8242

>  <Item Name> (491)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (491)
S2573

>  <Synonyms> (491)
N/A

>  <Target> (491)
Calcium Channel

>  <Form> (491)
Hydrochloride

>  <URL> (491)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (491)
136-47-0

>  <ALogP> (491)
3.343

>  <HBA_Count> (491)
2

>  <HBD_Count> (491)
1

>  <Num_RotatableBonds> (491)
9

>  <Name> (491)
Tetracaine hydrochloride.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/05221716292D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (492)
900

>  <Formula> (492)
C18H28N2O7

>  <MolWeight> (492)
384.42412

>  <Item Name> (492)
Enalaprilat dihydrate

>  <Catalog Number> (492)
S1657

>  <Synonyms> (492)
N/A

>  <Target> (492)
RAAS

>  <Form> (492)
Dihydrate

>  <URL> (492)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (492)
84680-54-6

>  <ALogP> (492)
-1.53

>  <HBA_Count> (492)
3

>  <HBD_Count> (492)
1

>  <Num_RotatableBonds> (492)
8

>  <Name> (492)
ENALAPRILAT (enalaprilat).cdx

$$$$
Acemetacin.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (493)
902

>  <Formula> (493)
C21H18ClNO6

>  <MolWeight> (493)
415.82372

>  <Item Name> (493)
Acemetacin (Emflex)

>  <Catalog Number> (493)
S2602

>  <Synonyms> (493)
N/A

>  <Target> (493)
COX

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (493)
53164-05-9

>  <ALogP> (493)
3.942

>  <HBA_Count> (493)
5

>  <HBD_Count> (493)
0

>  <Num_RotatableBonds> (493)
7

>  <Name> (493)
Acemetacin.cdx

$$$$
Phenacetin.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (494)
910

>  <Formula> (494)
C10H13NO2

>  <MolWeight> (494)
179.21572

>  <Item Name> (494)
Phenacetin

>  <Catalog Number> (494)
S2577

>  <Synonyms> (494)
N/A

>  <Target> (494)
COX

>  <Form> (494)
Free Base

>  <URL> (494)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (494)
62-44-2

>  <ALogP> (494)
1.282

>  <HBA_Count> (494)
2

>  <HBD_Count> (494)
1

>  <Num_RotatableBonds> (494)
3

>  <Name> (494)
Phenacetin.cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (495)
911

>  <Formula> (495)
C17H18N3NaO3S

>  <MolWeight> (495)
367.39789

>  <Item Name> (495)
Esomeprazole Sodium

>  <Catalog Number> (495)
S2233

>  <Synonyms> (495)
N/A

>  <Target> (495)
ATPase

>  <Form> (495)
Sodium salt

>  <URL> (495)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (495)
161796-78-7

>  <ALogP> (495)
3.008

>  <HBA_Count> (495)
5

>  <HBD_Count> (495)
0

>  <Num_RotatableBonds> (495)
5

>  <Name> (495)
Esomeprazole sodium.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (496)
915

>  <Formula> (496)
C14H12ClNO2

>  <MolWeight> (496)
261.70358

>  <Item Name> (496)
Tolfenamic acid

>  <Catalog Number> (496)
S1959

>  <Synonyms> (496)
N/A

>  <Target> (496)
COX

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (496)
13710-19-5

>  <ALogP> (496)
4.16

>  <HBA_Count> (496)
1

>  <HBD_Count> (496)
1

>  <Num_RotatableBonds> (496)
3

>  <Name> (496)
Tolfenamic acid.cdx

$$$$
Zidovudine.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (497)
917

>  <Formula> (497)
C10H13N5O4

>  <MolWeight> (497)
267.24132

>  <Item Name> (497)
Zidovudine (Retrovir)

>  <Catalog Number> (497)
S2579

>  <Synonyms> (497)
azidothymidine

>  <Target> (497)
Reverse Transcriptase

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (497)
30516-87-1

>  <ALogP> (497)
0.064

>  <HBA_Count> (497)
4

>  <HBD_Count> (497)
2

>  <Num_RotatableBonds> (497)
3

>  <Name> (497)
Zidovudine.cdx

$$$$
Gliclazide.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1900    4.4810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8206    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2594    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (498)
923

>  <Formula> (498)
C15H21N3O3S

>  <MolWeight> (498)
323.41054

>  <Item Name> (498)
Gliclazide (Diamicron)

>  <Catalog Number> (498)
S2601

>  <Synonyms> (498)
N/A

>  <Target> (498)
Potassium Channel

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (498)
21187-98-4

>  <ALogP> (498)
1.905

>  <HBA_Count> (498)
3

>  <HBD_Count> (498)
2

>  <Num_RotatableBonds> (498)
3

>  <Name> (498)
Gliclazide.cdx

$$$$
Quinapril hydrochloride.cdx
csChFnd80/05221716292D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994    2.4354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (499)
926

>  <Formula> (499)
C25H31ClN2O5

>  <MolWeight> (499)
474.97704

>  <Item Name> (499)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (499)
S2581

>  <Synonyms> (499)
N/A

>  <Target> (499)
RAAS

>  <Form> (499)
Hydrochloride

>  <URL> (499)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (499)
82586-55-8

>  <ALogP> (499)
1.038

>  <HBA_Count> (499)
4

>  <HBD_Count> (499)
1

>  <Num_RotatableBonds> (499)
10

>  <Name> (499)
Quinapril hydrochloride.cdx

$$$$
Scopine.cdx
csChFnd80/05221716292D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    4.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (500)
927

>  <Formula> (500)
C8H13NO2

>  <MolWeight> (500)
155.19432

>  <Item Name> (500)
Scopine

>  <Catalog Number> (500)
S2545

>  <Synonyms> (500)
N/A

>  <Target> (500)
Adrenergic Receptor

>  <Form> (500)
Free Base

>  <URL> (500)
http://www.selleckchem.com/products/scopine.html

>  <CAS Number> (500)
498-45-3

>  <ALogP> (500)
-0.627

>  <HBA_Count> (500)
1

>  <HBD_Count> (500)
1

>  <Num_RotatableBonds> (500)
0

>  <Name> (500)
Scopine.cdx

$$$$
Captopril.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (501)
929

>  <Formula> (501)
C9H15NO3S

>  <MolWeight> (501)
217.2853

>  <Item Name> (501)
Captopril (Capoten)

>  <Catalog Number> (501)
S2051

>  <Synonyms> (501)
N/A

>  <Target> (501)
RAAS

>  <Form> (501)
Free Base

>  <URL> (501)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (501)
62571-86-2

>  <ALogP> (501)
0.667

>  <HBA_Count> (501)
2

>  <HBD_Count> (501)
0

>  <Num_RotatableBonds> (501)
3

>  <Name> (501)
Captopril.cdx

$$$$
Gimeracil.cdx
csChFnd80/05221716292D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (502)
934

>  <Formula> (502)
C5H4ClNO2

>  <MolWeight> (502)
145.54376

>  <Item Name> (502)
Gimeracil

>  <Catalog Number> (502)
S2055

>  <Synonyms> (502)
N/A

>  <Target> (502)
Dehydrogenase

>  <Form> (502)
Free Base

>  <URL> (502)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (502)
103766-25-2

>  <ALogP> (502)
-0.493

>  <HBA_Count> (502)
1

>  <HBD_Count> (502)
2

>  <Num_RotatableBonds> (502)
0

>  <Name> (502)
Gimeracil.cdx

$$$$
Lornoxicam.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    2.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  2  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (503)
935

>  <Formula> (503)
C13H10ClN3O4S2

>  <MolWeight> (503)
371.8192

>  <Item Name> (503)
Lornoxicam (Xefo)

>  <Catalog Number> (503)
S2047

>  <Synonyms> (503)
N/A

>  <Target> (503)
COX

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (503)
70374-39-9

>  <ALogP> (503)
0.913

>  <HBA_Count> (503)
4

>  <HBD_Count> (503)
2

>  <Num_RotatableBonds> (503)
2

>  <Name> (503)
Lornoxicam.cdx

$$$$
Memantine HCl.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (504)
936

>  <Formula> (504)
C12H22ClN

>  <MolWeight> (504)
215.76278

>  <Item Name> (504)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (504)
S2043

>  <Synonyms> (504)
N/A

>  <Target> (504)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (504)
Hydrochloride

>  <URL> (504)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (504)
41100-52-1

>  <ALogP> (504)
2.289

>  <HBA_Count> (504)
0

>  <HBD_Count> (504)
1

>  <Num_RotatableBonds> (504)
0

>  <Name> (504)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/05221716292D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (505)
937

>  <Formula> (505)
C34H56N2O12

>  <MolWeight> (505)
684.81464

>  <Item Name> (505)
Metoprolol tartrate

>  <Catalog Number> (505)
S1856

>  <Synonyms> (505)
N/A

>  <Target> (505)
Adrenergic Receptor

>  <Form> (505)
Tartrate

>  <URL> (505)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (505)
392-17-7

>  <ALogP> (505)
-3.559

>  <HBA_Count> (505)
6

>  <HBD_Count> (505)
6

>  <Num_RotatableBonds> (505)
21

>  <Name> (505)
Metoprolol tartrate.cdx

$$$$
Nimesulide.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (506)
938

>  <Formula> (506)
C13H12N2O5S

>  <MolWeight> (506)
308.30978

>  <Item Name> (506)
Nimesulide

>  <Catalog Number> (506)
S2040

>  <Synonyms> (506)
N/A

>  <Target> (506)
COX

>  <Form> (506)
Free Base

>  <URL> (506)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (506)
51803-78-2

>  <ALogP> (506)
2.195

>  <HBA_Count> (506)
3

>  <HBD_Count> (506)
1

>  <Num_RotatableBonds> (506)
5

>  <Name> (506)
Nimesulide.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/05221716292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (507)
940

>  <Formula> (507)
C24H31NO8

>  <MolWeight> (507)
461.50484

>  <Item Name> (507)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (507)
S2054

>  <Synonyms> (507)
N/A

>  <Target> (507)
AChR

>  <Form> (507)
Citrate

>  <URL> (507)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (507)
4682-36-4

>  <ALogP> (507)
-0.483

>  <HBA_Count> (507)
4

>  <HBD_Count> (507)
0

>  <Num_RotatableBonds> (507)
11

>  <Name> (507)
Orphenadrine citrate.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (508)
942

>  <Formula> (508)
C19H21ClN2O3S

>  <MolWeight> (508)
392.89964

>  <Item Name> (508)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (508)
S2046

>  <Synonyms> (508)
N/A

>  <Target> (508)
P450 (e.g. CYP17)

>  <Form> (508)
Hydrochloride

>  <URL> (508)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (508)
112529-15-4

>  <ALogP> (508)
4.289

>  <HBA_Count> (508)
4

>  <HBD_Count> (508)
1

>  <Num_RotatableBonds> (508)
7

>  <Name> (508)
Pioglitazone hydrochloride.cdx

$$$$

csChFnd80/05221716292D

 75 80  0  0  0  0  0  0  0  0999 V2000
   13.7118   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4994   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3490   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5614   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7739   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7739   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9864   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1988   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1988   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9864   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4994   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621   -7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -7.6999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5303   -7.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3532   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5303   -5.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9629   -8.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3323   -9.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3222   -8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7649  -10.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3951  -12.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3951  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6075  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8199  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8199  -12.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6075  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1827  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0323  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2448  -14.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4572  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4572  -16.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6697  -16.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8821  -16.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8821  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6697  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9703  -14.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579  -14.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579  -16.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9703  -16.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1827  -16.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9703  -12.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3951  -16.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454  -16.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3330  -16.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206  -16.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081  -16.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6957  -16.9165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833  -17.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957  -15.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957  -18.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2136  -16.6492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0365  -15.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2136  -14.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6462  -17.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0156  -18.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0055  -17.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4482  -19.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  7  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 14  1  0  0  0  0
 31 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 40 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 45 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 45  1  0  0  0  0
 54 59  1  0  0  0  0
 58 60  1  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 51 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 52  1  0  0  0  0
 69 72  1  1  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
M  END
>  <Mol_ID> (509)
946

>  <Formula> (509)
C58H66O15S2

>  <MolWeight> (509)
1067.26564

>  <Item Name> (509)
TAK-875

>  <Catalog Number> (509)
S2637

>  <Synonyms> (509)
N/A

>  <Target> (509)
GPR

>  <Form> (509)
Hydrate

>  <URL> (509)
http://www.selleckchem.com/products/tak-875.html

>  <CAS Number> (509)
1374598-80-7

>  <ALogP> (509)
9.968

>  <HBA_Count> (509)
12

>  <HBD_Count> (509)
0

>  <Num_RotatableBonds> (509)
22

$$$$
AMG 458.cdx
csChFnd80/05221716292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9519    3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    4.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    8.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6310    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787    2.5751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9733    2.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431    5.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3055    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9632    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    5.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    7.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5908    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    9.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5038   10.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    1.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  2  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 20 23  1  0  0  0  0
  8 17  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (510)
947

>  <Formula> (510)
C30H29N5O5

>  <MolWeight> (510)
539.58176

>  <Item Name> (510)
AMG458

>  <Catalog Number> (510)
S2747

>  <Synonyms> (510)
N/A

>  <Target> (510)
c-Met

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/amg458.html

>  <CAS Number> (510)
913376-83-7

>  <ALogP> (510)
3.125

>  <HBA_Count> (510)
6

>  <HBD_Count> (510)
1

>  <Num_RotatableBonds> (510)
8

>  <Name> (510)
AMG 458.cdx

$$$$
PHA-848125.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    8.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    8.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691    9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    8.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   11.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   11.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   10.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (511)
948

>  <Formula> (511)
C25H32N8O

>  <MolWeight> (511)
460.57458

>  <Item Name> (511)
PHA-848125

>  <Catalog Number> (511)
S2751

>  <Synonyms> (511)
N/A

>  <Target> (511)
CDK

>  <Form> (511)
Free Base

>  <URL> (511)
http://www.selleckchem.com/products/pha-848125.html

>  <CAS Number> (511)
802539-81-7

>  <ALogP> (511)
3.825

>  <HBA_Count> (511)
4

>  <HBD_Count> (511)
2

>  <Num_RotatableBonds> (511)
4

>  <Name> (511)
PHA-848125.cdx

$$$$
Acetylcholine chloride.cdx
csChFnd80/05221716292D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5503    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (512)
949

>  <Formula> (512)
C7H16ClNO2

>  <MolWeight> (512)
181.66044

>  <Item Name> (512)
Acetylcholine chloride

>  <Catalog Number> (512)
S1805

>  <Synonyms> (512)
N/A

>  <Form> (512)
Chloride

>  <URL> (512)
http://www.selleckchem.com/products/Acetylcholine-chloride.html

>  <CAS Number> (512)
60-31-1

>  <ALogP> (512)
-3.869

>  <HBA_Count> (512)
2

>  <HBD_Count> (512)
0

>  <Num_RotatableBonds> (512)
4

>  <Name> (512)
Acetylcholine chloride.cdx

$$$$
AT13387.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.0414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (513)
952

>  <Formula> (513)
C24H31N3O3

>  <MolWeight> (513)
409.52124

>  <Item Name> (513)
Onalespib (AT13387)

>  <Catalog Number> (513)
S1163

>  <Synonyms> (513)
N/A

>  <Target> (513)
HSP

>  <Form> (513)
Free Base

>  <URL> (513)
http://www.selleckchem.com/products/at13387.html

>  <CAS Number> (513)
912999-49-6

>  <ALogP> (513)
3.322

>  <HBA_Count> (513)
1

>  <HBD_Count> (513)
2

>  <Num_RotatableBonds> (513)
4

>  <Name> (513)
AT13387.cdx

$$$$
AZ628.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6220    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9420    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9420    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1502    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (514)
953

>  <Formula> (514)
C27H25N5O2

>  <MolWeight> (514)
451.5197

>  <Item Name> (514)
AZ628

>  <Catalog Number> (514)
S2746

>  <Synonyms> (514)
N/A

>  <Target> (514)
Raf

>  <Form> (514)
Free Base

>  <URL> (514)
http://www.selleckchem.com/products/az628.html

>  <CAS Number> (514)
878739-06-1

>  <ALogP> (514)
4.57

>  <HBA_Count> (514)
3

>  <HBD_Count> (514)
2

>  <Num_RotatableBonds> (514)
5

>  <Name> (514)
AZ628.cdx

$$$$
CHIR-98014.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    7.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    6.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (515)
954

>  <Formula> (515)
C20H17Cl2N9O2

>  <MolWeight> (515)
486.31408

>  <Item Name> (515)
CHIR-98014

>  <Catalog Number> (515)
S2745

>  <Synonyms> (515)
N/A

>  <Target> (515)
GSK-3

>  <Form> (515)
Free Base

>  <URL> (515)
http://www.selleckchem.com/products/chir-98014.html

>  <CAS Number> (515)
252935-94-7

>  <ALogP> (515)
3.859

>  <HBA_Count> (515)
4

>  <HBD_Count> (515)
3

>  <Num_RotatableBonds> (515)
8

>  <Name> (515)
CHIR-98014.cdx

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.2929    3.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    6.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    8.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    6.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
  4 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 23  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (516)
955

>  <Formula> (516)
C20H20N4O3

>  <MolWeight> (516)
364.3978

>  <Item Name> (516)
Ganetespib (STA-9090)

>  <Catalog Number> (516)
S1159

>  <Synonyms> (516)
N/A

>  <Target> (516)
HSP

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

>  <CAS Number> (516)
888216-25-9

>  <ALogP> (516)
3.866

>  <HBA_Count> (516)
2

>  <HBD_Count> (516)
3

>  <Num_RotatableBonds> (516)
3

>  <Name> (516)
Ganetespib(STA-9090).cdx

$$$$
GW788388(1).cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9937    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    4.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4713    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2101    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1066    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7143    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4232    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9066    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1066    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 25  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (517)
956

>  <Formula> (517)
C25H23N5O2

>  <MolWeight> (517)
425.48242

>  <Item Name> (517)
GW788388

>  <Catalog Number> (517)
S2750

>  <Synonyms> (517)
N/A

>  <Target> (517)
TGF-beta/Smad

>  <Form> (517)
Free Base

>  <URL> (517)
http://www.selleckchem.com/products/gw788388.html

>  <CAS Number> (517)
452342-67-5

>  <ALogP> (517)
2.862

>  <HBA_Count> (517)
5

>  <HBD_Count> (517)
2

>  <Num_RotatableBonds> (517)
5

>  <Name> (517)
GW788388(1).cdx

$$$$
NVP-BGT226.cdx
csChFnd80/05221716292D

 47 51  0  0  0  0  0  0  0  0999 V2000
   12.0829    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    6.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829    7.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829    9.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   11.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822    8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4149   10.2446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    9.3458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3137    8.4805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434    8.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    9.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   10.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   10.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    9.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    8.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 25 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 26 33  1  0  0  0  0
 21 23  1  0  0  0  0
 20 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 44 46  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <Mol_ID> (518)
958

>  <Formula> (518)
C32H29F3N6O6

>  <MolWeight> (518)
650.6044696

>  <Item Name> (518)
NVP-BGT226

>  <Catalog Number> (518)
S2749

>  <Synonyms> (518)
N/A

>  <Target> (518)
PI3K, mTOR

>  <Form> (518)
Maleate

>  <URL> (518)
http://www.selleckchem.com/products/nvp-bgt226.html

>  <CAS Number> (518)
1245537-68-1

>  <ALogP> (518)
1.618

>  <HBA_Count> (518)
6

>  <HBD_Count> (518)
1

>  <Num_RotatableBonds> (518)
7

>  <Name> (518)
NVP-BGT226.cdx

$$$$
YM201636.cdx
csChFnd80/05221716292D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.5000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   13.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    4.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    5.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3273    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    2.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 20 31  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (519)
960

>  <Formula> (519)
C25H21N7O3

>  <MolWeight> (519)
467.47934

>  <Item Name> (519)
YM201636

>  <Catalog Number> (519)
S1219

>  <Synonyms> (519)
N/A

>  <Target> (519)
PI3K

>  <Form> (519)
Free Base

>  <URL> (519)
http://www.selleckchem.com/products/ym201636.html

>  <CAS Number> (519)
371942-69-7

>  <ALogP> (519)
2.467

>  <HBA_Count> (519)
7

>  <HBD_Count> (519)
2

>  <Num_RotatableBonds> (519)
4

>  <Name> (519)
YM201636.cdx

$$$$
AG1024.cdx
csChFnd80/05221716292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  3  0  0  0  0
  3  5  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 18  1  0  0  0  0
  6  7  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (520)
961

>  <Formula> (520)
C14H13BrN2O

>  <MolWeight> (520)
305.16982

>  <Item Name> (520)
AG-1024

>  <Catalog Number> (520)
S1234

>  <Synonyms> (520)
N/A

>  <Target> (520)
IGF-1R

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

>  <CAS Number> (520)
65678-07-1

>  <ALogP> (520)
3.922

>  <HBA_Count> (520)
0

>  <HBD_Count> (520)
1

>  <Num_RotatableBonds> (520)
2

>  <Name> (520)
AG1024.cdx

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162    3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3563    4.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    5.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2796    5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7073    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0388    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3298    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6613    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879    7.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    8.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3396    6.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5585    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.7658    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
  2 22  1  0  0  0  0
  6 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (521)
962

>  <Formula> (521)
C25H30ClI2NO3

>  <MolWeight> (521)
681.77254

>  <Item Name> (521)
Amiodarone HCl

>  <Catalog Number> (521)
S1979

>  <Synonyms> (521)
N/A

>  <Target> (521)
Potassium Channel

>  <Form> (521)
Hydrochloride

>  <URL> (521)
http://www.selleckchem.com/products/amiodarone-hcl.html

>  <CAS Number> (521)
19774-82-4

>  <ALogP> (521)
7.62

>  <HBA_Count> (521)
3

>  <HBD_Count> (521)
0

>  <Num_RotatableBonds> (521)
11

>  <Name> (521)
Amiodarone hydrochloride.cdx

$$$$
KW-2478.cdx
csChFnd80/05221716292D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (522)
964

>  <Formula> (522)
C30H42N2O9

>  <MolWeight> (522)
574.66248

>  <Item Name> (522)
KW-2478

>  <Catalog Number> (522)
S2685

>  <Synonyms> (522)
N/A

>  <Target> (522)
HSP

>  <Form> (522)
Free Base

>  <URL> (522)
http://www.selleckchem.com/products/kw-2478.html

>  <CAS Number> (522)
819812-04-9

>  <ALogP> (522)
2.673

>  <HBA_Count> (522)
7

>  <HBD_Count> (522)
2

>  <Num_RotatableBonds> (522)
16

>  <Name> (522)
KW-2478.cdx

$$$$
3-Methyladenine.cdx
csChFnd80/05221716292D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (523)
965

>  <Formula> (523)
C6H7N5

>  <MolWeight> (523)
149.15328

>  <Item Name> (523)
3-Methyladenine (3-MA)

>  <Catalog Number> (523)
S2767

>  <Synonyms> (523)
3-MA

>  <Target> (523)
PI3K

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/3-methyladenine.html

>  <CAS Number> (523)
5142-23-4

>  <ALogP> (523)
-0.236

>  <HBA_Count> (523)
3

>  <HBD_Count> (523)
1

>  <Num_RotatableBonds> (523)
0

>  <Name> (523)
3-Methyladenine.cdx

$$$$
ARQ-197.cdx
csChFnd80/05221716292D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.7430    7.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    6.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4430    5.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8756    6.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025    6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630    4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    1.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6611    4.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4266    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9249    5.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    5.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (524)
966

>  <Formula> (524)
C23H19N3O2

>  <MolWeight> (524)
369.41586

>  <Item Name> (524)
ARQ 197 (Tivantinib)

>  <Catalog Number> (524)
S2753

>  <Synonyms> (524)
N/A

>  <Target> (524)
c-Met

>  <Form> (524)
Free Base

>  <URL> (524)
http://www.selleckchem.com/products/arq-197.html

>  <CAS Number> (524)
905854-02-6

>  <ALogP> (524)
3.52

>  <HBA_Count> (524)
2

>  <HBD_Count> (524)
2

>  <Num_RotatableBonds> (524)
2

>  <Name> (524)
ARQ-197.cdx

$$$$
BX-795.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.9732    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3896    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5979    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8768    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8136    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1136    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7442    4.1923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3896    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 28 34  2  0  0  0  0
M  END
>  <Mol_ID> (525)
967

>  <Formula> (525)
C23H26IN7O2S

>  <MolWeight> (525)
591.46771

>  <Item Name> (525)
BX-795

>  <Catalog Number> (525)
S1274

>  <Synonyms> (525)
N/A

>  <Target> (525)
PDK-1, IKK

>  <Form> (525)
Free Base

>  <URL> (525)
http://www.selleckchem.com/products/bx-795.html

>  <CAS Number> (525)
702675-74-9

>  <ALogP> (525)
3.704

>  <HBA_Count> (525)
4

>  <HBD_Count> (525)
4

>  <Num_RotatableBonds> (525)
9

>  <Name> (525)
BX-795.cdx

$$$$
BX-912.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1932    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4932    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1237    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 24 28  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (526)
968

>  <Formula> (526)
C20H23BrN8O

>  <MolWeight> (526)
471.35362

>  <Item Name> (526)
BX-912

>  <Catalog Number> (526)
S1275

>  <Synonyms> (526)
N/A

>  <Target> (526)
PDK-1

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/bx-912.html

>  <CAS Number> (526)
702674-56-4

>  <ALogP> (526)
2.798

>  <HBA_Count> (526)
4

>  <HBD_Count> (526)
4

>  <Num_RotatableBonds> (526)
7

>  <Name> (526)
BX-912.cdx

$$$$
CEP-18770.cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 18 20  1  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  6  0  0  0
  7 26  2  0  0  0  0
  9 27  1  6  0  0  0
  6  7  1  0  0  0  0
  1  6  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (527)
969

>  <Formula> (527)
C21H28BN3O5

>  <MolWeight> (527)
413.27512

>  <Item Name> (527)
Delanzomib (CEP-18770)

>  <Catalog Number> (527)
S1157

>  <Synonyms> (527)
N/A

>  <Target> (527)
Proteasome

>  <Form> (527)
Free Base

>  <URL> (527)
http://www.selleckchem.com/products/cep-18770.html

>  <CAS Number> (527)
847499-27-8

>  <ALogP> (527)
2.646

>  <HBA_Count> (527)
3

>  <HBD_Count> (527)
3

>  <Num_RotatableBonds> (527)
9

>  <Name> (527)
CEP-18770.cdx

$$$$
NVP-BVU972.cdx
csChFnd80/05221716292D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    5.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0211    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5885    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (528)
970

>  <Formula> (528)
C20H16N6

>  <MolWeight> (528)
340.38124

>  <Item Name> (528)
NVP-BVU972

>  <Catalog Number> (528)
S2761

>  <Synonyms> (528)
N/A

>  <Target> (528)
c-Met

>  <Form> (528)
Free Base

>  <URL> (528)
http://www.selleckchem.com/products/nvp-bvu972.html

>  <CAS Number> (528)
1185763-69-2

>  <ALogP> (528)
2.867

>  <HBA_Count> (528)
4

>  <HBD_Count> (528)
0

>  <Num_RotatableBonds> (528)
3

>  <Name> (528)
NVP-BVU972.cdx

$$$$
PCI-34051.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.2694    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042    1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357    1.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (529)
971

>  <Formula> (529)
C17H16N2O3

>  <MolWeight> (529)
296.32054

>  <Item Name> (529)
PCI-34051

>  <Catalog Number> (529)
S2012

>  <Synonyms> (529)
N/A

>  <Target> (529)
HDAC

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/pci-34051.html

>  <CAS Number> (529)
950762-95-5

>  <ALogP> (529)
2.911

>  <HBA_Count> (529)
2

>  <HBD_Count> (529)
1

>  <Num_RotatableBonds> (529)
4

>  <Name> (529)
PCI-34051.cdx

$$$$
Dalcetrapib£¨JTT-705£©.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.3462    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    8.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    5.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    7.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    7.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    8.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    9.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (530)
972

>  <Formula> (530)
C23H35NO2S

>  <MolWeight> (530)
389.5945

>  <Item Name> (530)
Dalcetrapib£¨JTT-705£©

>  <Catalog Number> (530)
S2772

>  <Synonyms> (530)
N/A

>  <Target> (530)
CETP

>  <Form> (530)
Free Base

>  <URL> (530)
http://www.selleckchem.com/products/dalcetrapib-jtt-705.html

>  <CAS Number> (530)
211513-37-0

>  <ALogP> (530)
7.025

>  <HBA_Count> (530)
2

>  <HBD_Count> (530)
1

>  <Num_RotatableBonds> (530)
9

>  <Name> (530)
Dalcetrapib£¨JTT-705£©.cdx

$$$$
RG108.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.9792    4.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    4.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    3.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  1  0  0  0
M  END
>  <Mol_ID> (531)
973

>  <Formula> (531)
C19H14N2O4

>  <MolWeight> (531)
334.32546

>  <Item Name> (531)
RG108

>  <Catalog Number> (531)
S2821

>  <Synonyms> (531)
N/A

>  <Target> (531)
Transferases

>  <Form> (531)
Free Base

>  <URL> (531)
http://www.selleckchem.com/products/rg108.html

>  <CAS Number> (531)
48208-26-0

>  <ALogP> (531)
2.677

>  <HBA_Count> (531)
3

>  <HBD_Count> (531)
1

>  <Num_RotatableBonds> (531)
4

>  <Name> (531)
RG108.cdx

$$$$
Canagliflozin.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0636    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    4.0793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (532)
975

>  <Formula> (532)
C24H25FO5S

>  <MolWeight> (532)
444.5157032

>  <Item Name> (532)
Canagliflozin

>  <Catalog Number> (532)
S2760

>  <Synonyms> (532)
N/A

>  <Target> (532)
SGLT

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (532)
842133-18-0

>  <ALogP> (532)
3.446

>  <HBA_Count> (532)
1

>  <HBD_Count> (532)
4

>  <Num_RotatableBonds> (532)
5

>  <Name> (532)
Canagliflozin.cdx

$$$$
CUDC-907.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.1879    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    6.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (533)
976

>  <Formula> (533)
C23H24N8O4S

>  <MolWeight> (533)
508.55286

>  <Item Name> (533)
CUDC-907

>  <Catalog Number> (533)
S2759

>  <Synonyms> (533)
N/A

>  <Target> (533)
HDAC, PI3K

>  <Form> (533)
Free Base

>  <URL> (533)
http://www.selleckchem.com/products/cudc-907.html

>  <CAS Number> (533)
1339928-25-4

>  <ALogP> (533)
2.303

>  <HBA_Count> (533)
8

>  <HBD_Count> (533)
1

>  <Num_RotatableBonds> (533)
7

>  <Name> (533)
CUDC-907.cdx

$$$$

csChFnd80/05221716292D

 41 43  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    7.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    9.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    7.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5779    7.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9779    7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4368    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690    8.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    9.0191    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5921    8.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    9.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    6.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   10.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    4.2591    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5921    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    2.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    5.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 21  1  0  0  0  0
  3 12  1  0  0  0  0
  6 28  1  0  0  0  0
  4 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (534)
977

>  <Formula> (534)
C27H33FN6O7

>  <MolWeight> (534)
572.5853232

>  <Item Name> (534)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Catalog Number> (534)
S2769

>  <Synonyms> (534)
CHIR-258 Dilactic acid

>  <Target> (534)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (534)
Dilactic Acid

>  <URL> (534)
http://www.selleckchem.com/products/dovitinib.html

>  <CAS Number> (534)
852433-84-2

>  <ALogP> (534)
-2.038

>  <HBA_Count> (534)
4

>  <HBD_Count> (534)
5

>  <Num_RotatableBonds> (534)
4

$$$$
AST-1306.cdx
csChFnd80/05221716292D

 43 46  0  0  0  0  0  0  0  0999 V2000
   16.8000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000   13.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000   14.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000   11.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000   12.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    7.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   11.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   11.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 27 31  1  0  0  0  0
 24 25  1  0  0  0  0
 20 23  1  0  0  0  0
 19 32  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  5 12  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  2  0  0  0  0
 35 43  1  0  0  0  0
M  END
>  <Mol_ID> (535)
978

>  <Formula> (535)
C31H26ClFN4O5S

>  <MolWeight> (535)
621.0783432

>  <Item Name> (535)
AST-1306

>  <Catalog Number> (535)
S2185

>  <Synonyms> (535)
N/A

>  <Target> (535)
EGFR

>  <Form> (535)
Mesylate

>  <URL> (535)
http://www.selleckchem.com/products/ast-1306.html

>  <CAS Number> (535)
1050500-29-2

>  <ALogP> (535)
7.381

>  <HBA_Count> (535)
4

>  <HBD_Count> (535)
2

>  <Num_RotatableBonds> (535)
8

>  <Name> (535)
AST-1306.cdx

$$$$
BMS265246.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
  1  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (536)
979

>  <Formula> (536)
C18H17F2N3O2

>  <MolWeight> (536)
345.3432864

>  <Item Name> (536)
BMS-265246

>  <Catalog Number> (536)
S2014

>  <Synonyms> (536)
N/A

>  <Target> (536)
CDK

>  <Form> (536)
Free Base

>  <URL> (536)
http://www.selleckchem.com/products/bms-265246.html

>  <CAS Number> (536)
582315-72-8

>  <ALogP> (536)
4.135

>  <HBA_Count> (536)
4

>  <HBD_Count> (536)
1

>  <Num_RotatableBonds> (536)
6

>  <Name> (536)
BMS265246.cdx

$$$$
MK-2048.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0211    2.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906    4.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7677    5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753    5.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    0.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9781    4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7981    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553    6.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  3 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
  7 28  1  0  0  0  0
 10 29  2  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  1  1  0  0  0
M  END
>  <Mol_ID> (537)
980

>  <Formula> (537)
C21H21ClFN5O4

>  <MolWeight> (537)
461.8739432

>  <Item Name> (537)
MK-2048

>  <Catalog Number> (537)
S2765

>  <Synonyms> (537)
N/A

>  <Target> (537)
Integrase

>  <Form> (537)
Free Base

>  <URL> (537)
http://www.selleckchem.com/products/mk-2048.html

>  <CAS Number> (537)
869901-69-9

>  <ALogP> (537)
2.446

>  <HBA_Count> (537)
4

>  <HBD_Count> (537)
2

>  <Num_RotatableBonds> (537)
4

>  <Name> (537)
MK-2048.cdx

$$$$
SB505124.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771    4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    8.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (538)
981

>  <Formula> (538)
C20H21N3O2

>  <MolWeight> (538)
335.39964

>  <Item Name> (538)
SB-505124

>  <Catalog Number> (538)
S2186

>  <Synonyms> (538)
N/A

>  <Target> (538)
TGF-beta/Smad

>  <Form> (538)
Free Base

>  <URL> (538)
http://www.selleckchem.com/products/sb-505124.html

>  <CAS Number> (538)
694433-59-5

>  <ALogP> (538)
4.609

>  <HBA_Count> (538)
4

>  <HBD_Count> (538)
1

>  <Num_RotatableBonds> (538)
3

>  <Name> (538)
SB505124.cdx

$$$$
MK-2461.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2363   10.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    7.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    8.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3032    9.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958   10.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   10.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   10.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   10.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    7.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845    6.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8805    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    8.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993    9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205    6.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    6.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    6.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665    5.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577    5.9805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8436    4.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6630    7.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7761    5.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2383    3.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2348    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0242    2.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4167    1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6015    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2089    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4203    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
  3 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (539)
982

>  <Formula> (539)
C24H25N5O5S

>  <MolWeight> (539)
495.5508

>  <Item Name> (539)
MK-2461

>  <Catalog Number> (539)
S2774

>  <Synonyms> (539)
N/A

>  <Target> (539)
c-Met, FGFR, PDGFR

>  <Form> (539)
Free Base

>  <URL> (539)
http://www.selleckchem.com/products/mk-2461.html

>  <CAS Number> (539)
917879-39-1

>  <ALogP> (539)
0.924

>  <HBA_Count> (539)
7

>  <HBD_Count> (539)
1

>  <Num_RotatableBonds> (539)
6

>  <Name> (539)
MK-2461.cdx

$$$$
Nocodazole.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (540)
983

>  <Formula> (540)
C14H11N3O3S

>  <MolWeight> (540)
301.32044

>  <Item Name> (540)
Nocodazole

>  <Catalog Number> (540)
S2775

>  <Synonyms> (540)
N/A

>  <Target> (540)
Microtubule Associated

>  <Form> (540)
Free Base

>  <URL> (540)
http://www.selleckchem.com/products/nocodazole.html

>  <CAS Number> (540)
31430-18-9

>  <ALogP> (540)
3.008

>  <HBA_Count> (540)
4

>  <HBD_Count> (540)
2

>  <Num_RotatableBonds> (540)
4

>  <Name> (540)
Nocodazole.cdx

$$$$
CPI-613.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    6.3736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3188    7.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    6.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    6.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    5.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    5.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056    5.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424    4.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    7.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (541)
984

>  <Formula> (541)
C22H28O2S2

>  <MolWeight> (541)
388.58652

>  <Item Name> (541)
CPI-613

>  <Catalog Number> (541)
S2776

>  <Synonyms> (541)
N/A

>  <Target> (541)
Dehydrogenase

>  <Form> (541)
Free Base

>  <URL> (541)
http://www.selleckchem.com/products/cpi-613.html

>  <CAS Number> (541)
95809-78-2

>  <ALogP> (541)
5.63

>  <HBA_Count> (541)
1

>  <HBD_Count> (541)
0

>  <Num_RotatableBonds> (541)
13

>  <Name> (541)
CPI-613.cdx

$$$$
GW842166x.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (542)
985

>  <Formula> (542)
C18H17Cl2F3N4O2

>  <MolWeight> (542)
449.2543896

>  <Item Name> (542)
GW-842166X

>  <Catalog Number> (542)
S2778

>  <Synonyms> (542)
N/A

>  <Target> (542)
Cannabinoid Receptor

>  <Form> (542)
Free Base

>  <URL> (542)
http://www.selleckchem.com/products/gw-842166x.html

>  <CAS Number> (542)
666260-75-9

>  <ALogP> (542)
4.449

>  <HBA_Count> (542)
4

>  <HBD_Count> (542)
2

>  <Num_RotatableBonds> (542)
6

>  <Name> (542)
GW842166x.cdx

$$$$
M344.cdx
csChFnd80/05221716292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (543)
986

>  <Formula> (543)
C16H25N3O3

>  <MolWeight> (543)
307.388

>  <Item Name> (543)
M344

>  <Catalog Number> (543)
S2779

>  <Synonyms> (543)
N/A

>  <Target> (543)
HDAC

>  <Form> (543)
Free Base

>  <URL> (543)
http://www.selleckchem.com/products/m344.html

>  <CAS Number> (543)
251456-60-7

>  <ALogP> (543)
2.004

>  <HBA_Count> (543)
2

>  <HBD_Count> (543)
2

>  <Num_RotatableBonds> (543)
9

>  <Name> (543)
M344.cdx

$$$$
RITA (NSC 652287).cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.5024    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2317    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    3.2870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6036    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (544)
987

>  <Formula> (544)
C14H12O3S2

>  <MolWeight> (544)
292.37328

>  <Item Name> (544)
RITA (NSC 652287)

>  <Catalog Number> (544)
S2781

>  <Synonyms> (544)
SOS BISMETHANOL

>  <Target> (544)
p53

>  <Form> (544)
Free Base

>  <URL> (544)
http://www.selleckchem.com/products/rita-nsc-652287.html

>  <CAS Number> (544)
213261-59-7

>  <ALogP> (544)
3.407

>  <HBA_Count> (544)
1

>  <HBD_Count> (544)
2

>  <Num_RotatableBonds> (544)
4

>  <Name> (544)
RITA (NSC 652287).cdx

$$$$
AZD2014.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (545)
988

>  <Formula> (545)
C25H30N6O3

>  <MolWeight> (545)
462.5441

>  <Item Name> (545)
AZD2014

>  <Catalog Number> (545)
S2783

>  <Synonyms> (545)
N/A

>  <Target> (545)
mTOR

>  <Form> (545)
Free Base

>  <URL> (545)
http://www.selleckchem.com/products/azd2014.html

>  <CAS Number> (545)
1009298-59-2

>  <ALogP> (545)
3.103

>  <HBA_Count> (545)
6

>  <HBD_Count> (545)
1

>  <Num_RotatableBonds> (545)
4

>  <Name> (545)
AZD2014.cdx

$$$$
TAK-285.cdx
csChFnd80/05221716292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4887    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    4.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3582    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (546)
989

>  <Formula> (546)
C26H25ClF3N5O3

>  <MolWeight> (546)
547.9566096

>  <Item Name> (546)
TAK-285

>  <Catalog Number> (546)
S2784

>  <Synonyms> (546)
N/A

>  <Target> (546)
EGFR, HER2

>  <Form> (546)
Free Base

>  <URL> (546)
http://www.selleckchem.com/products/tak-285.html

>  <CAS Number> (546)
871026-44-7

>  <ALogP> (546)
5.586

>  <HBA_Count> (546)
4

>  <HBD_Count> (546)
2

>  <Num_RotatableBonds> (546)
10

>  <Name> (546)
TAK-285.cdx

$$$$
A-803467.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.1287    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595    2.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3423    2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8440    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2268    4.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1078    3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2233    1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4872    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8699    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285    5.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1113    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 11 17  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (547)
990

>  <Formula> (547)
C19H16ClNO4

>  <MolWeight> (547)
357.78764

>  <Item Name> (547)
A-803467

>  <Catalog Number> (547)
S2785

>  <Synonyms> (547)
N/A

>  <Target> (547)
Sodium Channel

>  <Form> (547)
Free Base

>  <URL> (547)
http://www.selleckchem.com/products/a-803467.html

>  <CAS Number> (547)
944261-79-4

>  <ALogP> (547)
4.451

>  <HBA_Count> (547)
4

>  <HBD_Count> (547)
1

>  <Num_RotatableBonds> (547)
5

>  <Name> (547)
A-803467.cdx

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
  2 20  2  0  0  0  0
  1 21  1  0  0  0  0
  4 22  1  0  0  0  0
 23 24  1  0  0  0  0
 13 23  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (548)
991

>  <Formula> (548)
C19H17ClN2O3

>  <MolWeight> (548)
356.80288

>  <Item Name> (548)
Laquinimod (ABR-215062)

>  <Catalog Number> (548)
S2787

>  <Synonyms> (548)
N/A

>  <Target> (548)
Immunology & Inflammation related

>  <Form> (548)
Free Base

>  <URL> (548)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

>  <CAS Number> (548)
248281-84-7

>  <ALogP> (548)
2.884

>  <HBA_Count> (548)
2

>  <HBD_Count> (548)
1

>  <Num_RotatableBonds> (548)
3

>  <Name> (548)
Laquinimod(ABR-215062).cdx

$$$$
CP-690550.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (549)
992

>  <Formula> (549)
C16H20N6O

>  <MolWeight> (549)
312.3696

>  <Item Name> (549)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (549)
S2789

>  <Synonyms> (549)
Tasocitinib

>  <Target> (549)
JAK

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (549)
477600-75-2

>  <ALogP> (549)
1.512

>  <HBA_Count> (549)
3

>  <HBD_Count> (549)
1

>  <Num_RotatableBonds> (549)
3

>  <Name> (549)
CP-690550.cdx

$$$$
Torcetrapib.cdx
csChFnd80/05221716292D

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2915    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
  6 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (550)
994

>  <Formula> (550)
C26H25F9N2O4

>  <MolWeight> (550)
600.4733288

>  <Item Name> (550)
Torcetrapib (CP-529414)

>  <Catalog Number> (550)
S2792

>  <Synonyms> (550)
N/A

>  <Target> (550)
CETP

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

>  <CAS Number> (550)
262352-17-0

>  <ALogP> (550)
7.345

>  <HBA_Count> (550)
4

>  <HBD_Count> (550)
0

>  <Num_RotatableBonds> (550)
10

>  <Name> (550)
Torcetrapib.cdx

$$$$
WP1066.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  3  0  0  0  0
  2 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (551)
995

>  <Formula> (551)
C17H14BrN3O

>  <MolWeight> (551)
356.21656

>  <Item Name> (551)
WP1066

>  <Catalog Number> (551)
S2796

>  <Synonyms> (551)
N/A

>  <Target> (551)
JAK

>  <Form> (551)
Free Base

>  <URL> (551)
http://www.selleckchem.com/products/wp1066.html

>  <CAS Number> (551)
857064-38-1

>  <ALogP> (551)
3.566

>  <HBA_Count> (551)
2

>  <HBD_Count> (551)
1

>  <Num_RotatableBonds> (551)
4

>  <Name> (551)
WP1066.cdx

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/05221716292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (552)
996

>  <Formula> (552)
C14H24N2O3

>  <MolWeight> (552)
268.35196

>  <Item Name> (552)
Ciclopirox ethanolamine

>  <Catalog Number> (552)
S3019

>  <Synonyms> (552)
N/A

>  <Target> (552)
ATPase

>  <Form> (552)
Ethanolamine

>  <URL> (552)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (552)
41621-49-2

>  <ALogP> (552)
1.302

>  <HBA_Count> (552)
1

>  <HBD_Count> (552)
2

>  <Num_RotatableBonds> (552)
2

>  <Name> (552)
Ciclopirox ethanolamine.cdx

$$$$
Bufexamac.cdx
csChFnd80/05221716292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (553)
999

>  <Formula> (553)
C12H17NO3

>  <MolWeight> (553)
223.26828

>  <Item Name> (553)
Bufexamac

>  <Catalog Number> (553)
S3023

>  <Synonyms> (553)
N/A

>  <Target> (553)
HDAC

>  <Form> (553)
Free Base

>  <URL> (553)
http://www.selleckchem.com/products/bufexamac.html

>  <CAS Number> (553)
2438-72-4

>  <ALogP> (553)
2.191

>  <HBA_Count> (553)
2

>  <HBD_Count> (553)
1

>  <Num_RotatableBonds> (553)
6

>  <Name> (553)
Bufexamac.cdx

$$$$
Lamotrigine.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.8249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  6  9  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (554)
1000

>  <Formula> (554)
C9H7Cl2N5

>  <MolWeight> (554)
256.09138

>  <Item Name> (554)
Lamotrigine

>  <Catalog Number> (554)
S3024

>  <Synonyms> (554)
N/A

>  <Target> (554)
Sodium Channel

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/lamotrigine.html

>  <CAS Number> (554)
84057-84-1

>  <ALogP> (554)
2.426

>  <HBA_Count> (554)
3

>  <HBD_Count> (554)
2

>  <Num_RotatableBonds> (554)
1

>  <Name> (554)
Lamotrigine.cdx

$$$$
Piceatannol.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (555)
1002

>  <Formula> (555)
C14H12O4

>  <MolWeight> (555)
244.24268

>  <Item Name> (555)
Piceatannol

>  <Catalog Number> (555)
S3026

>  <Synonyms> (555)
N/A

>  <Target> (555)
Others

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/piceatannol.html

>  <CAS Number> (555)
10083-24-6

>  <ALogP> (555)
2.848

>  <HBA_Count> (555)
0

>  <HBD_Count> (555)
4

>  <Num_RotatableBonds> (555)
2

>  <Name> (555)
Piceatannol.cdx

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/05221716292D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    8.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 18  1  0  0  0  0
  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (556)
1003

>  <Formula> (556)
C25H22N6O2

>  <MolWeight> (556)
438.48118

>  <Item Name> (556)
Sotrastaurin (AEB071)

>  <Catalog Number> (556)
S2791

>  <Synonyms> (556)
N/A

>  <Target> (556)
PKC

>  <Form> (556)
Free Base

>  <URL> (556)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (556)
425637-18-9

>  <ALogP> (556)
3.483

>  <HBA_Count> (556)
4

>  <HBD_Count> (556)
2

>  <Num_RotatableBonds> (556)
3

>  <Name> (556)
Sotrastaurin£¨AEB071£©.cdx

$$$$
VU 0357121.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (557)
1004

>  <Formula> (557)
C17H17F2NO2

>  <MolWeight> (557)
305.3191864

>  <Item Name> (557)
VU 0357121
VU 0357121
VU 0357121

>  <Catalog Number> (557)
S2795

>  <Synonyms> (557)
N/A

>  <Target> (557)
GluR

>  <Form> (557)
Free Base

>  <URL> (557)
http://www.selleckchem.com/products/vu-0357121.html

>  <CAS Number> (557)
433967-28-3

>  <ALogP> (557)
4.338

>  <HBA_Count> (557)
2

>  <HBD_Count> (557)
1

>  <Num_RotatableBonds> (557)
6

>  <Name> (557)
VU 0357121.cdx

$$$$
Lonafarnib.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    5.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    3.0542    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   10.5260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    4.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    6.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467    6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498    6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0611    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8404    6.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    4.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (558)
1005

>  <Formula> (558)
C27H31Br2ClN4O2

>  <MolWeight> (558)
638.82164

>  <Item Name> (558)
Lonafarnib (SCH66336)

>  <Catalog Number> (558)
S2797

>  <Synonyms> (558)
N/A

>  <Target> (558)
Transferase

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (558)
193275-84-2

>  <ALogP> (558)
5.271

>  <HBA_Count> (558)
3

>  <HBD_Count> (558)
1

>  <Num_RotatableBonds> (558)
3

>  <Name> (558)
Lonafarnib.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/05221716292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (559)
1007

>  <Formula> (559)
C9H14ClNO2

>  <MolWeight> (559)
203.66596

>  <Item Name> (559)
Synephrine HCl

>  <Catalog Number> (559)
S2438

>  <Synonyms> (559)
N/A

>  <Target> (559)
Adrenergic Receptor

>  <Form> (559)
Hydrochloride

>  <URL> (559)
http://www.selleckchem.com/products/synephrine-hcl.html

>  <CAS Number> (559)
5985-28-4

>  <ALogP> (559)
0.997

>  <HBA_Count> (559)
0

>  <HBD_Count> (559)
3

>  <Num_RotatableBonds> (559)
3

>  <Name> (559)
Synephrine hydrochloride.cdx

$$$$
Sirtinol.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (560)
1008

>  <Formula> (560)
C26H22N2O2

>  <MolWeight> (560)
394.46508

>  <Item Name> (560)
Sirtinol

>  <Catalog Number> (560)
S2804

>  <Synonyms> (560)
N/A

>  <Target> (560)
Sirtuin

>  <Form> (560)
Free Base

>  <URL> (560)
http://www.selleckchem.com/products/sirtinol.html

>  <CAS Number> (560)
410536-97-9

>  <ALogP> (560)
5.262

>  <HBA_Count> (560)
2

>  <HBD_Count> (560)
2

>  <Num_RotatableBonds> (560)
5

>  <Name> (560)
Sirtinol.cdx

$$$$
NVP-AEW541.cdx
csChFnd80/05221716292D

 33 38  0  0  0  0  0  0  0  0999 V2000
    5.6713   10.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    8.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962    9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   10.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   11.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044   11.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5126   10.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209   11.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9333   10.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1457   11.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1457   12.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9333   13.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209   12.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    6.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    4.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    4.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    6.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    3.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899    4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3226    5.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8169    7.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637    3.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9809    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.1186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5827    2.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 25 17  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (561)
1011

>  <Formula> (561)
C27H29N5O

>  <MolWeight> (561)
439.55206

>  <Item Name> (561)
NVP-AEW541

>  <Catalog Number> (561)
S1034

>  <Synonyms> (561)
AEW541

>  <Target> (561)
IGF-1R

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/NVP-AEW541.html

>  <CAS Number> (561)
475489-16-8

>  <ALogP> (561)
4.226

>  <HBA_Count> (561)
3

>  <HBD_Count> (561)
1

>  <Num_RotatableBonds> (561)
7

>  <Name> (561)
NVP-AEW541.cdx

$$$$
Aminoglutethimide .cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (562)
1012

>  <Formula> (562)
C13H16N2O2

>  <MolWeight> (562)
232.27834

>  <Item Name> (562)
Aminoglutethimide (Cytadren)

>  <Catalog Number> (562)
S1672

>  <Synonyms> (562)
N/A

>  <Target> (562)
Aromatase

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (562)
125-84-8

>  <ALogP> (562)
1.285

>  <HBA_Count> (562)
2

>  <HBD_Count> (562)
2

>  <Num_RotatableBonds> (562)
2

>  <Name> (562)
Aminoglutethimide .cdx

$$$$
Atazanavir Sulfate.cdx
csChFnd80/05221716292D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2167    6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268   10.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   15.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (563)
1013

>  <Formula> (563)
C38H54N6O11S

>  <MolWeight> (563)
802.93396

>  <Item Name> (563)
Atazanavir sulfate

>  <Catalog Number> (563)
S1457

>  <Synonyms> (563)
BMS-232632-05, Reyataz

>  <Target> (563)
HIV Protease

>  <Form> (563)
Sulfate

>  <URL> (563)
http://www.selleckchem.com/products/Atazanavir.html

>  <CAS Number> (563)
229975-97-7

>  <ALogP> (563)
4.083

>  <HBA_Count> (563)
7

>  <HBD_Count> (563)
5

>  <Num_RotatableBonds> (563)
18

>  <Name> (563)
Atazanavir Sulfate.cdx

$$$$
AZD4547.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    5.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285    3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8160    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3854    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0312    4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6389    4.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9881    3.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5576    2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9499    1.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7728    3.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2034    4.3428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8110    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0234    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5174    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  1  0  0  0
 29 34  1  1  0  0  0
M  END
>  <Mol_ID> (564)
1014

>  <Formula> (564)
C26H33N5O3

>  <MolWeight> (564)
463.57192

>  <Item Name> (564)
AZD4547

>  <Catalog Number> (564)
S2801

>  <Synonyms> (564)
N/A

>  <Target> (564)
FGFR

>  <Form> (564)
Free Base

>  <URL> (564)
http://www.selleckchem.com/products/azd4547.html

>  <CAS Number> (564)
1035270-39-3

>  <ALogP> (564)
4.204

>  <HBA_Count> (564)
4

>  <HBD_Count> (564)
3

>  <Num_RotatableBonds> (564)
8

>  <Name> (564)
AZD4547.cdx

$$$$
GDC-0068.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578   10.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6827    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0745    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  7  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  1  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (565)
1015

>  <Formula> (565)
C24H32ClN5O2

>  <MolWeight> (565)
457.99618

>  <Item Name> (565)
Ipatasertib (GDC-0068)

>  <Catalog Number> (565)
S2808

>  <Synonyms> (565)
N/A

>  <Target> (565)
Akt

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/gdc-0068.html

>  <CAS Number> (565)
1001264-89-6

>  <ALogP> (565)
3.102

>  <HBA_Count> (565)
3

>  <HBD_Count> (565)
2

>  <Num_RotatableBonds> (565)
6

>  <Name> (565)
GDC-0068.cdx

$$$$
GSK2118436.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    3.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    2.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    4.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    4.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    3.9944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.7493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859    5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2880    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    6.5335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539    7.0840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    7.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921    5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598    9.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    9.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2522    9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   10.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9845    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2845    4.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845    4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2845    2.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    3.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 24 31  1  0  0  0  0
 15 23  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (566)
1017

>  <Formula> (566)
C23H20F3N5O2S2

>  <MolWeight> (566)
519.5624096

>  <Item Name> (566)
Dabrafenib (GSK2118436)

>  <Catalog Number> (566)
S2807

>  <Synonyms> (566)
N/A

>  <Target> (566)
Raf

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

>  <CAS Number> (566)
1195765-45-7

>  <ALogP> (566)
5.377

>  <HBA_Count> (566)
5

>  <HBD_Count> (566)
2

>  <Num_RotatableBonds> (566)
6

>  <Name> (566)
GSK2118436.cdx

$$$$
AG-879.cdx
csChFnd80/05221716292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  3  0  0  0  0
  2  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10 19  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (567)
1018

>  <Formula> (567)
C18H24N2OS

>  <MolWeight> (567)
316.46096

>  <Item Name> (567)
Tyrphostin AG 879 (AG 879)

>  <Catalog Number> (567)
S2816

>  <Synonyms> (567)
N/A

>  <Target> (567)
HER2

>  <Form> (567)
Free Base

>  <URL> (567)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

>  <CAS Number> (567)
148741-30-4

>  <ALogP> (567)
4.565

>  <HBA_Count> (567)
0

>  <HBD_Count> (567)
2

>  <Num_RotatableBonds> (567)
4

>  <Name> (567)
AG-879.cdx

$$$$
Torin 2.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (568)
1019

>  <Formula> (568)
C24H15F3N4O

>  <MolWeight> (568)
432.3973096

>  <Item Name> (568)
Torin 2

>  <Catalog Number> (568)
S2817

>  <Synonyms> (568)
N/A

>  <Target> (568)
mTOR

>  <Form> (568)
Free Base

>  <URL> (568)
http://www.selleckchem.com/products/torin-2.html

>  <CAS Number> (568)
1223001-51-1

>  <ALogP> (568)
4.323

>  <HBA_Count> (568)
3

>  <HBD_Count> (568)
1

>  <Num_RotatableBonds> (568)
3

>  <Name> (568)
Torin 2.cdx

$$$$
BYL-719.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4156    5.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7226    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4008    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    3.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625    5.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    3.5967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (569)
1020

>  <Formula> (569)
C19H22F3N5O2S

>  <MolWeight> (569)
441.4704896

>  <Item Name> (569)
Alpelisib (BYL719)

>  <Catalog Number> (569)
S2814

>  <Synonyms> (569)
N/A

>  <Target> (569)
PI3K

>  <Form> (569)
Free Base

>  <URL> (569)
http://www.selleckchem.com/products/byl719.html

>  <CAS Number> (569)
1217486-61-7

>  <ALogP> (569)
2.826

>  <HBA_Count> (569)
4

>  <HBD_Count> (569)
2

>  <Num_RotatableBonds> (569)
5

>  <Name> (569)
BYL-719.cdx

$$$$
vildagliptin.cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.8998    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    2.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    3.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    5.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    0.3847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3899    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (570)
1021

>  <Formula> (570)
C17H25N3O2

>  <MolWeight> (570)
303.3993

>  <Item Name> (570)
Vildagliptin (LAF-237)

>  <Catalog Number> (570)
S3033

>  <Synonyms> (570)
Galvus

>  <Target> (570)
DPP-4

>  <Form> (570)
Free Base

>  <URL> (570)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (570)
274901-16-5

>  <ALogP> (570)
0.179

>  <HBA_Count> (570)
1

>  <HBD_Count> (570)
1

>  <Num_RotatableBonds> (570)
3

>  <Name> (570)
vildagliptin.cdx

$$$$
CEP33779.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.5903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    6.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    8.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (571)
1022

>  <Formula> (571)
C24H26N6O2S

>  <MolWeight> (571)
462.56724

>  <Item Name> (571)
CEP33779

>  <Catalog Number> (571)
S2806

>  <Synonyms> (571)
N/A

>  <Target> (571)
JAK

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/cep33779.html

>  <CAS Number> (571)
1257704-57-6

>  <ALogP> (571)
3.86

>  <HBA_Count> (571)
4

>  <HBD_Count> (571)
1

>  <Num_RotatableBonds> (571)
5

>  <Name> (571)
CEP33779.cdx

$$$$
CI994.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (572)
1023

>  <Formula> (572)
C15H15N3O2

>  <MolWeight> (572)
269.2985

>  <Item Name> (572)
CI994 (Tacedinaline)

>  <Catalog Number> (572)
S2818

>  <Synonyms> (572)
PD-123654

>  <Target> (572)
HDAC

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/ci994-tacedinaline.html

>  <CAS Number> (572)
112522-64-2

>  <ALogP> (572)
0.988

>  <HBA_Count> (572)
2

>  <HBD_Count> (572)
3

>  <Num_RotatableBonds> (572)
3

>  <Name> (572)
CI994.cdx

$$$$
Pravastatin sodium.cdx
csChFnd80/05221716292D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (573)
1024

>  <Formula> (573)
C23H35NaO7

>  <MolWeight> (573)
446.50957

>  <Item Name> (573)
Pravastatin sodium

>  <Catalog Number> (573)
S3036

>  <Synonyms> (573)
Selektine

>  <Target> (573)
HMG-CoA Reductase

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/pravastatin-pravachol.html

>  <CAS Number> (573)
81131-70-6

>  <ALogP> (573)
0.682

>  <HBA_Count> (573)
2

>  <HBD_Count> (573)
3

>  <Num_RotatableBonds> (573)
11

>  <Name> (573)
Pravastatin sodium.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/05221716292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (574)
1025

>  <Formula> (574)
C27H30ClNO10

>  <MolWeight> (574)
563.9808

>  <Item Name> (574)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (574)
S3035

>  <Synonyms> (574)
N/A

>  <Target> (574)
Telomerase

>  <Form> (574)
Hydrochloride

>  <URL> (574)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (574)
23541-50-6

>  <ALogP> (574)
1.01

>  <HBA_Count> (574)
6

>  <HBD_Count> (574)
4

>  <Num_RotatableBonds> (574)
4

>  <Name> (574)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (575)
1026

>  <Formula> (575)
C23H25ClN6O3

>  <MolWeight> (575)
468.936

>  <Item Name> (575)
NVP-TAE226

>  <Catalog Number> (575)
S2820

>  <Synonyms> (575)
N/A

>  <Target> (575)
FAK

>  <Form> (575)
Free Base

>  <URL> (575)
http://www.selleckchem.com/products/nvp-tae226.html

>  <CAS Number> (575)
761437-28-9

>  <ALogP> (575)
3.917

>  <HBA_Count> (575)
5

>  <HBD_Count> (575)
3

>  <Num_RotatableBonds> (575)
7

>  <Name> (575)
NVP-TAE226.cdx

$$$$
JNJ1661010.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.1484    3.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007    3.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    4.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    5.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1148    6.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    2.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537    8.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624    6.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    5.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8335    4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5482    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758    4.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    0.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    1.3899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (576)
1027

>  <Formula> (576)
C19H19N5OS

>  <MolWeight> (576)
365.45206

>  <Item Name> (576)
JNJ 1661010

>  <Catalog Number> (576)
S2828

>  <Synonyms> (576)
N/A

>  <Target> (576)
FAAH

>  <Form> (576)
Free Base

>  <URL> (576)
http://www.selleckchem.com/products/jnj-1661010.html

>  <CAS Number> (576)
681136-29-8

>  <ALogP> (576)
3.271

>  <HBA_Count> (576)
3

>  <HBD_Count> (576)
1

>  <Num_RotatableBonds> (576)
3

>  <Name> (576)
JNJ1661010.cdx

$$$$
ML133 HCL.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (577)
1028

>  <Formula> (577)
C19H20ClNO

>  <MolWeight> (577)
313.8212

>  <Item Name> (577)
ML133 HCL

>  <Catalog Number> (577)
S2825

>  <Synonyms> (577)
N/A

>  <Target> (577)
Potassium Channel

>  <Form> (577)
Hydrochloride

>  <URL> (577)
http://www.selleckchem.com/products/Ml-133-hcl.html

>  <CAS Number> (577)
1222781-70-5

>  <ALogP> (577)
4.225

>  <HBA_Count> (577)
1

>  <HBD_Count> (577)
1

>  <Num_RotatableBonds> (577)
5

>  <Name> (577)
ML133 HCL.cdx

$$$$
CP 673451.cdx
csChFnd80/05221716292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    6.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0440    7.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165    5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7550    5.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4026    7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153    8.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491    9.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   10.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956   10.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
  8 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (578)
1029

>  <Formula> (578)
C24H27N5O2

>  <MolWeight> (578)
417.50348

>  <Item Name> (578)
CP 673451

>  <Catalog Number> (578)
S1536

>  <Synonyms> (578)
CP673451

>  <Target> (578)
Others

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/CP-673451.html

>  <CAS Number> (578)
343787-29-1

>  <ALogP> (578)
3.011

>  <HBA_Count> (578)
4

>  <HBD_Count> (578)
1

>  <Num_RotatableBonds> (578)
6

>  <Name> (578)
CP 673451.cdx

$$$$
LY2811376.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (579)
1030

>  <Formula> (579)
C15H14F2N4S

>  <MolWeight> (579)
320.3602664

>  <Item Name> (579)
LY2811376

>  <Catalog Number> (579)
S1528

>  <Synonyms> (579)
LY 2811376

>  <Target> (579)
5-alpha Reductase

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/LY2811376.html

>  <CAS Number> (579)
1194044-20-6

>  <ALogP> (579)
2.478

>  <HBA_Count> (579)
3

>  <HBD_Count> (579)
1

>  <Num_RotatableBonds> (579)
2

>  <Name> (579)
LY2811376.cdx

$$$$
Sodium valproate.cdx
csChFnd80/05221716292D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (580)
1031

>  <Formula> (580)
C8H15NaO2

>  <MolWeight> (580)
166.19327

>  <Item Name> (580)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (580)
S1168

>  <Synonyms> (580)
N/A

>  <Target> (580)
GABA Receptor, HDAC

>  <Form> (580)
Sodium salt 

>  <URL> (580)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (580)
1069-66-5

>  <ALogP> (580)
1.275

>  <HBA_Count> (580)
0

>  <HBD_Count> (580)
0

>  <Num_RotatableBonds> (580)
5

>  <Name> (580)
Sodium valproate.cdx

$$$$
Thalidomide.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (581)
1032

>  <Formula> (581)
C13H10N2O4

>  <MolWeight> (581)
258.2295

>  <Item Name> (581)
Thalidomide

>  <Catalog Number> (581)
S1193

>  <Synonyms> (581)
Thalomid

>  <Target> (581)
E3 Ligase ,TNF-alpha

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (581)
50-35-1

>  <ALogP> (581)
0.097

>  <HBA_Count> (581)
4

>  <HBD_Count> (581)
1

>  <Num_RotatableBonds> (581)
1

>  <Name> (581)
Thalidomide.cdx

$$$$
Finasteride.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (582)
1033

>  <Formula> (582)
C23H36N2O2

>  <MolWeight> (582)
372.54414

>  <Item Name> (582)
Finasteride

>  <Catalog Number> (582)
S1197

>  <Synonyms> (582)
N/A

>  <Target> (582)
5-alpha Reductase

>  <Form> (582)
Free Base

>  <URL> (582)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (582)
98319-26-7

>  <ALogP> (582)
3.174

>  <HBA_Count> (582)
2

>  <HBD_Count> (582)
2

>  <Num_RotatableBonds> (582)
2

>  <Name> (582)
Finasteride.cdx

$$$$
Rufinamide.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (583)
1037

>  <Formula> (583)
C10H8F2N4O

>  <MolWeight> (583)
238.1935264

>  <Item Name> (583)
Rufinamide (Banzel)

>  <Catalog Number> (583)
S1256

>  <Synonyms> (583)
Banzel

>  <Target> (583)
Sodium Channel

>  <Form> (583)
Free Base

>  <URL> (583)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (583)
106308-44-5

>  <ALogP> (583)
1.437

>  <HBA_Count> (583)
3

>  <HBD_Count> (583)
1

>  <Num_RotatableBonds> (583)
3

>  <Name> (583)
Rufinamide.cdx

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/05221716292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (584)
1039

>  <Formula> (584)
C14H22N2O

>  <MolWeight> (584)
234.33728

>  <Item Name> (584)
Lidocaine (Alphacaine)

>  <Catalog Number> (584)
S1357

>  <Synonyms> (584)
Alphacaine, Xylocaine, lignocaine

>  <Target> (584)
Histamine Receptor

>  <Form> (584)
Free Base

>  <URL> (584)
http://www.selleckchem.com/products/Lidocaine.html

>  <CAS Number> (584)
137-58-6

>  <ALogP> (584)
2.626

>  <HBA_Count> (584)
1

>  <HBD_Count> (584)
1

>  <Num_RotatableBonds> (584)
5

>  <Name> (584)
ALPHACAINE (lidocaine).cdx

$$$$
Tioxolone.cdx
csChFnd80/05221716292D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (585)
1041

>  <Formula> (585)
C7H4O3S

>  <MolWeight> (585)
168.16986

>  <Item Name> (585)
Tioxolone

>  <Catalog Number> (585)
S2603

>  <Synonyms> (585)
N/A

>  <Target> (585)
Carbonic Anhydrase

>  <Form> (585)
Free Base

>  <URL> (585)
http://www.selleckchem.com/products/tioxolone.html

>  <CAS Number> (585)
4991-65-5

>  <ALogP> (585)
2.303

>  <HBA_Count> (585)
2

>  <HBD_Count> (585)
1

>  <Num_RotatableBonds> (585)
0

>  <Name> (585)
Tioxolone.cdx

$$$$
ADX47273.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (586)
1042

>  <Formula> (586)
C20H17F2N3O2

>  <MolWeight> (586)
369.3646864

>  <Item Name> (586)
ADX-47273

>  <Catalog Number> (586)
S2690

>  <Synonyms> (586)
N/A

>  <Target> (586)
GluR

>  <Form> (586)
Free Base

>  <URL> (586)
http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (586)
851881-60-2

>  <ALogP> (586)
3.577

>  <HBA_Count> (586)
4

>  <HBD_Count> (586)
0

>  <Num_RotatableBonds> (586)
3

>  <Name> (586)
ADX47273.cdx

$$$$
TPCA-1.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (587)
1047

>  <Formula> (587)
C12H10FN3O2S

>  <MolWeight> (587)
279.2901032

>  <Item Name> (587)
TPCA-1

>  <Catalog Number> (587)
S2824

>  <Synonyms> (587)
N/A

>  <Target> (587)
IKK

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/tpca-1.html

>  <CAS Number> (587)
507475-17-4

>  <ALogP> (587)
1.544

>  <HBA_Count> (587)
2

>  <HBD_Count> (587)
3

>  <Num_RotatableBonds> (587)
3

>  <Name> (587)
TPCA-1.cdx

$$$$
Entacapone.cdx
csChFnd80/05221716292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (588)
1049

>  <Formula> (588)
C14H15N3O5

>  <MolWeight> (588)
305.286

>  <Item Name> (588)
Entacapone

>  <Catalog Number> (588)
S3147

>  <Synonyms> (588)
N/A

>  <Target> (588)
Histone Methyltransferase

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (588)
130929-57-6

>  <ALogP> (588)
1.658

>  <HBA_Count> (588)
1

>  <HBD_Count> (588)
2

>  <Num_RotatableBonds> (588)
5

>  <Name> (588)
Entacapone.cdx

$$$$
Estradiol Valerate.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (589)
1050

>  <Formula> (589)
C23H32O3

>  <MolWeight> (589)
356.49838

>  <Item Name> (589)
Estradiol valerate

>  <Catalog Number> (589)
S3149

>  <Synonyms> (589)
N/A

>  <Target> (589)
Estrogen/progestogen Receptor

>  <Form> (589)
Free Base

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

>  <CAS Number> (589)
979-32-8

>  <ALogP> (589)
5.796

>  <HBA_Count> (589)
2

>  <HBD_Count> (589)
1

>  <Num_RotatableBonds> (589)
5

>  <Name> (589)
Estradiol Valerate.cdx

$$$$
Benztropine mesylate.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (590)
1056

>  <Formula> (590)
C22H29NO4S

>  <MolWeight> (590)
403.53496

>  <Item Name> (590)
Benztropine mesylate

>  <Catalog Number> (590)
S3163

>  <Synonyms> (590)
N/A

>  <Target> (590)
Histamine Receptor

>  <Form> (590)
Mesylate

>  <URL> (590)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (590)
132-17-2

>  <ALogP> (590)
3.461

>  <HBA_Count> (590)
1

>  <HBD_Count> (590)
0

>  <Num_RotatableBonds> (590)
4

>  <Name> (590)
Benztropine mesylate.cdx

$$$$
Brinzolamide.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (591)
1058

>  <Formula> (591)
C12H21N3O5S3

>  <MolWeight> (591)
383.50724

>  <Item Name> (591)
Brinzolamide

>  <Catalog Number> (591)
S3178

>  <Synonyms> (591)
Azopt

>  <Target> (591)
Carbonic Anhydrase

>  <Form> (591)
Free Base

>  <URL> (591)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (591)
138890-62-7

>  <ALogP> (591)
-0.772

>  <HBA_Count> (591)
5

>  <HBD_Count> (591)
2

>  <Num_RotatableBonds> (591)
7

>  <Name> (591)
Brinzolamide.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (592)
1060

>  <Formula> (592)
C22H27BrN2O2S

>  <MolWeight> (592)
463.43098

>  <Item Name> (592)
Eletriptan HBr

>  <Catalog Number> (592)
S3180

>  <Synonyms> (592)
N/A

>  <Target> (592)
5-HT Receptor

>  <Form> (592)
HBr

>  <URL> (592)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (592)
177834-92-3

>  <ALogP> (592)
4.929

>  <HBA_Count> (592)
2

>  <HBD_Count> (592)
1

>  <Num_RotatableBonds> (592)
6

>  <Name> (592)
Eletriptan hydrobromide.cdx

$$$$
Flumequine.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (593)
1061

>  <Formula> (593)
C14H12FNO3

>  <MolWeight> (593)
261.2483832

>  <Item Name> (593)
Flumequine

>  <Catalog Number> (593)
S3181

>  <Synonyms> (593)
N/A

>  <Target> (593)
Topoisomerase

>  <Form> (593)
Free Base

>  <URL> (593)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (593)
42835-25-6

>  <ALogP> (593)
2.27

>  <HBA_Count> (593)
2

>  <HBD_Count> (593)
0

>  <Num_RotatableBonds> (593)
1

>  <Name> (593)
Flumequine.cdx

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (594)
1063

>  <Formula> (594)
C21H26Cl2F3N3S

>  <MolWeight> (594)
480.4174496

>  <Item Name> (594)
Trifluoperazine 2HCl

>  <Catalog Number> (594)
S3201

>  <Synonyms> (594)
N/A

>  <Target> (594)
Dopamine Receptor

>  <Form> (594)
2HCl

>  <URL> (594)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (594)
440-17-5

>  <ALogP> (594)
5.739

>  <HBA_Count> (594)
0

>  <HBD_Count> (594)
0

>  <Num_RotatableBonds> (594)
5

>  <Name> (594)
Trifluoperazine dihydrochloride.cdx

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/05221716292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (595)
1065

>  <Formula> (595)
C9H12ClNO3

>  <MolWeight> (595)
217.64948

>  <Item Name> (595)
Adrenalone HCl

>  <Catalog Number> (595)
S3185

>  <Synonyms> (595)
N/A

>  <Target> (595)
Adrenergic Receptor

>  <Form> (595)
HCl

>  <URL> (595)
http://www.selleckchem.com/products/adrenalone-hcl.html

>  <CAS Number> (595)
62-13-5

>  <ALogP> (595)
0.938

>  <HBA_Count> (595)
1

>  <HBD_Count> (595)
3

>  <Num_RotatableBonds> (595)
3

>  <Name> (595)
Adrenalone hydrochloride.cdx

$$$$
Triflusal.cdx
csChFnd80/05221716292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (596)
1068

>  <Formula> (596)
C10H7F3O4

>  <MolWeight> (596)
248.1553896

>  <Item Name> (596)
Triflusal

>  <Catalog Number> (596)
S3200

>  <Synonyms> (596)
N/A

>  <Target> (596)
COX

>  <Form> (596)
Free Base

>  <URL> (596)
http://www.selleckchem.com/products/triflusal.html

>  <CAS Number> (596)
322-79-2

>  <ALogP> (596)
2.169

>  <HBA_Count> (596)
3

>  <HBD_Count> (596)
0

>  <Num_RotatableBonds> (596)
4

>  <Name> (596)
Triflusal.cdx

$$$$
AZD 6482.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
 17 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 15 26  1  0  0  0  0
 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (597)
1069

>  <Formula> (597)
C22H24N4O4

>  <MolWeight> (597)
408.45036

>  <Item Name> (597)
AZD6482

>  <Catalog Number> (597)
S1462

>  <Synonyms> (597)
N/A

>  <Target> (597)
PI3K

>  <Form> (597)
Free Base

>  <URL> (597)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (597)
1173900-33-8

>  <ALogP> (597)
2.003

>  <HBA_Count> (597)
4

>  <HBD_Count> (597)
1

>  <Num_RotatableBonds> (597)
5

>  <Name> (597)
AZD 6482.cdx

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    8.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    0.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4983    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7066    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0611    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1305    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    8.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    6.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 12  2  0  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (598)
1070

>  <Formula> (598)
C22H19ClN6O2S

>  <MolWeight> (598)
466.94326

>  <Item Name> (598)
Varlitinib

>  <Catalog Number> (598)
S2755

>  <Synonyms> (598)
N/A

>  <Target> (598)
EGFR

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (598)
845272-21-1

>  <ALogP> (598)
4.577

>  <HBA_Count> (598)
6

>  <HBD_Count> (598)
2

>  <Num_RotatableBonds> (598)
7

>  <Name> (598)
Varlitinib(ARRY-334543).cdx

$$$$
Xylazine HCl.cdx
csChFnd80/05221716292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (599)
1071

>  <Formula> (599)
C12H17ClN2S

>  <MolWeight> (599)
256.79478

>  <Item Name> (599)
Xylazine HCl

>  <Catalog Number> (599)
S2516

>  <Synonyms> (599)
N/A

>  <Target> (599)
Adrenergic Receptor

>  <Form> (599)
Hydrochloride

>  <URL> (599)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (599)
23076-35-9

>  <ALogP> (599)
3.647

>  <HBA_Count> (599)
1

>  <HBD_Count> (599)
1

>  <Num_RotatableBonds> (599)
2

>  <Name> (599)
Xylazine HCl.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/05221716292D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    1.0374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (600)
1073

>  <Formula> (600)
C32H40ClNO4

>  <MolWeight> (600)
538.1173

>  <Item Name> (600)
Fexofenadine HCl

>  <Catalog Number> (600)
S3208

>  <Synonyms> (600)
N/A

>  <Target> (600)
Histamine Receptor

>  <Form> (600)
HCl

>  <URL> (600)
http://www.selleckchem.com/products/fexofenadine-hcl.html

>  <CAS Number> (600)
153439-40-8

>  <ALogP> (600)
2.989

>  <HBA_Count> (600)
1

>  <HBD_Count> (600)
1

>  <Num_RotatableBonds> (600)
10

>  <Name> (600)
Fexofenadine HCl.cdx

$$$$
Moclobemide.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (601)
1075

>  <Formula> (601)
C13H17ClN2O2

>  <MolWeight> (601)
268.73928

>  <Item Name> (601)
Moclobemide (Ro 111163)

>  <Catalog Number> (601)
S3212

>  <Synonyms> (601)
N/A

>  <Target> (601)
MAO

>  <Form> (601)
Free Base

>  <URL> (601)
http://www.selleckchem.com/products/moclobemide.html

>  <CAS Number> (601)
71320-77-9

>  <ALogP> (601)
1.528

>  <HBA_Count> (601)
2

>  <HBD_Count> (601)
1

>  <Num_RotatableBonds> (601)
4

>  <Name> (601)
Moclobemide.cdx

$$$$
ARN-509.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7715    5.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9041    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8940    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8536    5.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    5.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515    0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    6.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208    4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2576    3.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    6.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5845    4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2525    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8543    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.3578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    0.5620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  2  0  0  0  0
 12 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
 19 30  3  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (602)
1076

>  <Formula> (602)
C21H15F4N5O2S

>  <MolWeight> (602)
477.4347128

>  <Item Name> (602)
ARN-509

>  <Catalog Number> (602)
S2840

>  <Synonyms> (602)
N/A

>  <Target> (602)
Adrenergic Receptor

>  <Form> (602)
Free Base

>  <URL> (602)
http://www.selleckchem.com/products/arn-509.html

>  <CAS Number> (602)
956104-40-8

>  <ALogP> (602)
4.452

>  <HBA_Count> (602)
3

>  <HBD_Count> (602)
1

>  <Num_RotatableBonds> (602)
4

>  <Name> (602)
ARN-509.cdx

$$$$
carfilzomib(PR-171).cdx
csChFnd80/05221716292D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7154    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (603)
1079

>  <Formula> (603)
C40H57N5O7

>  <MolWeight> (603)
719.90988

>  <Item Name> (603)
Carfilzomib (PR-171)

>  <Catalog Number> (603)
S2853

>  <Synonyms> (603)
N/A

>  <Target> (603)
Proteasome

>  <Form> (603)
Free Base

>  <URL> (603)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (603)
868540-17-4

>  <ALogP> (603)
3.799

>  <HBA_Count> (603)
7

>  <HBD_Count> (603)
4

>  <Num_RotatableBonds> (603)
20

>  <Name> (603)
carfilzomib(PR-171).cdx

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (604)
1080

>  <Formula> (604)
C17H14O4S

>  <MolWeight> (604)
314.35566

>  <Item Name> (604)
Rofecoxib (Vioxx)

>  <Catalog Number> (604)
S3043

>  <Synonyms> (604)
N/A

>  <Target> (604)
COX

>  <Form> (604)
Free Base

>  <URL> (604)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

>  <CAS Number> (604)
N/A

>  <ALogP> (604)
2.871

>  <HBA_Count> (604)
4

>  <HBD_Count> (604)
0

>  <Num_RotatableBonds> (604)
3

>  <Name> (604)
VIOXX (rofecoxib).cdx

$$$$
BML-190.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0569    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    7.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    8.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6671    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3817    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3717    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0093    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7240    2.7809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  1  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 28  2  0  0  0  0
 25 29  1  0  0  0  0
  9 21  1  0  0  0  0
  2 11  1  0  0  0  0
  1 30  2  0  0  0  0
M  END
>  <Mol_ID> (605)
1083

>  <Formula> (605)
C23H23ClN2O4

>  <MolWeight> (605)
426.89272

>  <Item Name> (605)
BML-190

>  <Catalog Number> (605)
S2854

>  <Synonyms> (605)
Indomethacin Morpholinylamide

>  <Target> (605)
Cannabinoid Receptor

>  <Form> (605)
Free Base

>  <URL> (605)
http://www.selleckchem.com/products/bml-190.html

>  <CAS Number> (605)
2854-32-2

>  <ALogP> (605)
3.707

>  <HBA_Count> (605)
4

>  <HBD_Count> (605)
0

>  <Num_RotatableBonds> (605)
4

>  <Name> (605)
BML-190.cdx

$$$$
Semaxanib.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    6.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (606)
1084

>  <Formula> (606)
C15H14N2O

>  <MolWeight> (606)
238.28446

>  <Item Name> (606)
Semaxanib (SU5416)

>  <Catalog Number> (606)
S2845

>  <Synonyms> (606)
N/A

>  <Target> (606)
VEGFR

>  <Form> (606)
Free Base

>  <URL> (606)
http://www.selleckchem.com/products/semaxanib-su5416.html

>  <CAS Number> (606)
194413-58-6

>  <ALogP> (606)
2.747

>  <HBA_Count> (606)
1

>  <HBD_Count> (606)
2

>  <Num_RotatableBonds> (606)
1

>  <Name> (606)
Semaxanib.cdx

$$$$
Equol.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (607)
1085

>  <Formula> (607)
C15H14O3

>  <MolWeight> (607)
242.26986

>  <Item Name> (607)
Equol

>  <Catalog Number> (607)
S2450

>  <Synonyms> (607)
N/A

>  <Target> (607)
Estrogen/progestogen Receptor

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/equol.html

>  <CAS Number> (607)
531-95-3

>  <ALogP> (607)
3.211

>  <HBA_Count> (607)
1

>  <HBD_Count> (607)
2

>  <Num_RotatableBonds> (607)
1

>  <Name> (607)
Equol.cdx

$$$$
AM251.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
  5 16  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (608)
1087

>  <Formula> (608)
C22H21Cl2IN4O

>  <MolWeight> (608)
555.23881

>  <Item Name> (608)
AM251

>  <Catalog Number> (608)
S2819

>  <Synonyms> (608)
N/A

>  <Target> (608)
Cannabinoid Receptor

>  <Form> (608)
Free Base

>  <URL> (608)
http://www.selleckchem.com/products/am251.html

>  <CAS Number> (608)
183232-66-8

>  <ALogP> (608)
6.527

>  <HBA_Count> (608)
2

>  <HBD_Count> (608)
1

>  <Num_RotatableBonds> (608)
4

>  <Name> (608)
AM251.cdx

$$$$
Otilonium Bromide.cdx
csChFnd80/05221716292D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3990    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4715    0.8501    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
 32 33  1  0  0  0  0
  3 32  1  0  0  0  0
 34 35  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (609)
1089

>  <Formula> (609)
C29H43BrN2O4

>  <MolWeight> (609)
563.56672

>  <Item Name> (609)
Otilonium Bromide

>  <Catalog Number> (609)
S3047

>  <Synonyms> (609)
N/A

>  <Target> (609)
AChR

>  <Form> (609)
quaternary-N bromide salt

>  <URL> (609)
http://www.selleckchem.com/products/otilonium-bromide.html

>  <CAS Number> (609)
26095-59-0

>  <ALogP> (609)
2.67

>  <HBA_Count> (609)
4

>  <HBD_Count> (609)
1

>  <Num_RotatableBonds> (609)
17

>  <Name> (609)
Otilonium Bromide.cdx

$$$$
IMD0354.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.1146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.9073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (610)
1091

>  <Formula> (610)
C15H8ClF6NO2

>  <MolWeight> (610)
383.6729392

>  <Item Name> (610)
IMD0354

>  <Catalog Number> (610)
S2864

>  <Synonyms> (610)
N/A

>  <Target> (610)
IKK

>  <Form> (610)
Free Base

>  <URL> (610)
http://www.selleckchem.com/products/imd-0354.html

>  <CAS Number> (610)
978-62-1

>  <ALogP> (610)
4.921

>  <HBA_Count> (610)
1

>  <HBD_Count> (610)
2

>  <Num_RotatableBonds> (610)
4

>  <Name> (610)
IMD0354.cdx

$$$$
ML130.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    5.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (611)
1092

>  <Formula> (611)
C14H13N3O2S

>  <MolWeight> (611)
287.33692

>  <Item Name> (611)
ML130

>  <Catalog Number> (611)
S2863

>  <Synonyms> (611)
N/A

>  <Target> (611)
NOD1

>  <Form> (611)
Free Base

>  <URL> (611)
http://www.selleckchem.com/products/ml130.html

>  <CAS Number> (611)
799264-47-4

>  <ALogP> (611)
2.984

>  <HBA_Count> (611)
3

>  <HBD_Count> (611)
1

>  <Num_RotatableBonds> (611)
2

>  <Name> (611)
ML130.cdx

$$$$
T0070907.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 16  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (612)
1093

>  <Formula> (612)
C12H8ClN3O3

>  <MolWeight> (612)
277.66322

>  <Item Name> (612)
T0070907

>  <Catalog Number> (612)
S2871

>  <Synonyms> (612)
N/A

>  <Target> (612)
PPAR

>  <Form> (612)
Free Base

>  <URL> (612)
http://www.selleckchem.com/products/t0070907.html

>  <CAS Number> (612)
313516-66-4

>  <ALogP> (612)
2.022

>  <HBA_Count> (612)
2

>  <HBD_Count> (612)
1

>  <Num_RotatableBonds> (612)
3

>  <Name> (612)
T0070907.cdx

$$$$
E7050.cdx
csChFnd80/05221716292D

 46 51  0  0  0  0  0  0  0  0999 V2000
   13.3115   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   12.5830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0611   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6611   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1982    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1982   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6189    8.3903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (613)
1094

>  <Formula> (613)
C33H37F2N7O4

>  <MolWeight> (613)
633.6881864

>  <Item Name> (613)
Golvatinib (E7050)

>  <Catalog Number> (613)
S2859

>  <Synonyms> (613)
E7050

>  <Target> (613)
c-Met, VEGFR

>  <Form> (613)
Free Base

>  <URL> (613)
http://www.selleckchem.com/products/golvatinib-e7050.html

>  <CAS Number> (613)
928037-13-2

>  <ALogP> (613)
3.173

>  <HBA_Count> (613)
5

>  <HBD_Count> (613)
3

>  <Num_RotatableBonds> (613)
8

>  <Name> (613)
E7050.cdx

$$$$
WHI-P154.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1096

>  <Formula> (614)
C16H14BrN3O3

>  <MolWeight> (614)
376.20466

>  <Item Name> (614)
WHI-P154

>  <Catalog Number> (614)
S2867

>  <Synonyms> (614)
N/A

>  <Target> (614)
JAK, EGFR

>  <Form> (614)
Free Base

>  <URL> (614)
http://www.selleckchem.com/products/whi-p154.html

>  <CAS Number> (614)
211555-04-3

>  <ALogP> (614)
3.95

>  <HBA_Count> (614)
4

>  <HBD_Count> (614)
2

>  <Num_RotatableBonds> (614)
4

>  <Name> (614)
WHI-P154.cdx

$$$$
Azelnidipine.cdx
csChFnd80/05221716292D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.2017    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (615)
1099

>  <Formula> (615)
C33H34N4O6

>  <MolWeight> (615)
582.64626

>  <Item Name> (615)
Azelnidipine

>  <Catalog Number> (615)
S3053

>  <Synonyms> (615)
N/A

>  <Target> (615)
Calcium Channel

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/azelnidipine.html

>  <CAS Number> (615)
123524-52-7

>  <ALogP> (615)
4.941

>  <HBA_Count> (615)
4

>  <HBD_Count> (615)
2

>  <Num_RotatableBonds> (615)
11

>  <Name> (615)
Azelnidipine.cdx

$$$$
Solifenacin succinate.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (616)
1100

>  <Formula> (616)
C27H32N2O6

>  <MolWeight> (616)
480.55278

>  <Item Name> (616)
Solifenacin succinate

>  <Catalog Number> (616)
S3048

>  <Synonyms> (616)
N/A

>  <Target> (616)
AChR

>  <Form> (616)
Succinate

>  <URL> (616)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (616)
242478-38-2

>  <ALogP> (616)
0.635

>  <HBA_Count> (616)
4

>  <HBD_Count> (616)
0

>  <Num_RotatableBonds> (616)
6

>  <Name> (616)
Solifenacin succinate.cdx

$$$$
Forskolin.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (617)
1101

>  <Formula> (617)
C22H34O7

>  <MolWeight> (617)
410.50116

>  <Item Name> (617)
Forskolin

>  <Catalog Number> (617)
S2449

>  <Synonyms> (617)
Coleonol

>  <Target> (617)
cAMP

>  <Form> (617)
Free Base

>  <URL> (617)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (617)
66575-29-9

>  <ALogP> (617)
0.837

>  <HBA_Count> (617)
4

>  <HBD_Count> (617)
2

>  <Num_RotatableBonds> (617)
3

>  <Name> (617)
Forskolin.cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/05221716292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1105

>  <Formula> (618)
C9H14ClNO3

>  <MolWeight> (618)
219.66536

>  <Item Name> (618)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (618)
S3061

>  <Synonyms> (618)
N/A

>  <Target> (618)
Adrenergic Receptor

>  <Form> (618)
HCl

>  <URL> (618)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (618)
55-31-2

>  <ALogP> (618)
0.754

>  <HBA_Count> (618)
0

>  <HBD_Count> (618)
4

>  <Num_RotatableBonds> (618)
3

>  <Name> (618)
Epinephrine HCl.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (619)
1108

>  <Formula> (619)
C19H22ClNO4

>  <MolWeight> (619)
363.83528

>  <Item Name> (619)
Naloxone HCl

>  <Catalog Number> (619)
S3066

>  <Synonyms> (619)
N/A

>  <Target> (619)
Opioid Receptor

>  <Form> (619)
HCl

>  <URL> (619)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (619)
357-08-4

>  <ALogP> (619)
1.835

>  <HBA_Count> (619)
2

>  <HBD_Count> (619)
1

>  <Num_RotatableBonds> (619)
2

>  <Name> (619)
Naloxone HCL.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (620)
1111

>  <Formula> (620)
C13H16N2

>  <MolWeight> (620)
200.27954

>  <Item Name> (620)
Dexmedetomidine

>  <Catalog Number> (620)
S3075

>  <Synonyms> (620)
N/A

>  <Target> (620)
Adrenergic Receptor

>  <Form> (620)
Free Base

>  <URL> (620)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (620)
113775-47-6

>  <ALogP> (620)
2.996

>  <HBA_Count> (620)
1

>  <HBD_Count> (620)
1

>  <Num_RotatableBonds> (620)
2

>  <Name> (620)
Dexmedetomidine.cdx

$$$$
Gambogic acid.cdx
csChFnd80/05221716292D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (621)
1115

>  <Formula> (621)
C38H44O8

>  <MolWeight> (621)
628.75116

>  <Item Name> (621)
Gambogic Acid

>  <Catalog Number> (621)
S2448

>  <Synonyms> (621)
N/A

>  <Target> (621)
Bcl-2,Caspase

>  <Form> (621)
Free Base

>  <URL> (621)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (621)
2752-65-0

>  <ALogP> (621)
6.957

>  <HBA_Count> (621)
6

>  <HBD_Count> (621)
1

>  <Num_RotatableBonds> (621)
8

>  <Name> (621)
Gambogic acid.cdx

$$$$
etravirine (TMC125).cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    9.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    6.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   11.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    9.7984    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    6.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3808    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  6  2  0  0  0  0
  4  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 18  9  2  0  0  0  0
 27  9  1  0  0  0  0
 17 10  1  0  0  0  0
 28 10  1  0  0  0  0
 11 14  3  0  0  0  0
 12 15  3  0  0  0  0
 22 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 21 24  2  0  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1117

>  <Formula> (622)
C20H15BrN6O

>  <MolWeight> (622)
435.2767

>  <Item Name> (622)
Etravirine (TMC125)

>  <Catalog Number> (622)
S3080

>  <Synonyms> (622)
N/A

>  <Target> (622)
Reverse Transcriptase

>  <Form> (622)
Free Base

>  <URL> (622)
http://www.selleckchem.com/products/etravirine-tmc125.html

>  <CAS Number> (622)
269055-15-4

>  <ALogP> (622)
5.492

>  <HBA_Count> (622)
3

>  <HBD_Count> (622)
2

>  <Num_RotatableBonds> (622)
4

>  <Name> (622)
etravirine (TMC125).cdx

$$$$
U-104.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (623)
1118

>  <Formula> (623)
C13H12FN3O3S

>  <MolWeight> (623)
309.3160832

>  <Item Name> (623)
U-104

>  <Catalog Number> (623)
S2866

>  <Synonyms> (623)
N/A

>  <Target> (623)
Carbonic Anhydrase

>  <Form> (623)
Free Base

>  <URL> (623)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (623)
178606-66-1

>  <ALogP> (623)
1.433

>  <HBA_Count> (623)
3

>  <HBD_Count> (623)
3

>  <Num_RotatableBonds> (623)
3

>  <Name> (623)
U-104.cdx

$$$$
Rupatadine fumarate.cdx
csChFnd80/05221716292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    7.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    5.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    6.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 14 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (624)
1121

>  <Formula> (624)
C30H30ClN3O4

>  <MolWeight> (624)
532.0299

>  <Item Name> (624)
Rupatadine Fumarate

>  <Catalog Number> (624)
S3052

>  <Synonyms> (624)
N/A

>  <Target> (624)
Histamine Receptor

>  <Form> (624)
Fumarate

>  <URL> (624)
http://www.selleckchem.com/products/rupatadine-fumarate.html

>  <CAS Number> (624)
182349-12-8

>  <ALogP> (624)
2.672

>  <HBA_Count> (624)
4

>  <HBD_Count> (624)
0

>  <Num_RotatableBonds> (624)
4

>  <Name> (624)
Rupatadine fumarate.cdx

$$$$
GW4064.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6990    5.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9365    6.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5842    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1803    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1903    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5527    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9050    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8949    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5326    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5225    3.7361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8380    2.4809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4962    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7152    8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    6.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 28 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (625)
1122

>  <Formula> (625)
C28H22Cl3NO4

>  <MolWeight> (625)
542.83758

>  <Item Name> (625)
GW 4064

>  <Catalog Number> (625)
S2782

>  <Synonyms> (625)
N/A

>  <Target> (625)
FXR

>  <Form> (625)
Free Base

>  <URL> (625)
http://www.selleckchem.com/products/gw-4064.html

>  <CAS Number> (625)
278779-30-9

>  <ALogP> (625)
8.682

>  <HBA_Count> (625)
4

>  <HBD_Count> (625)
0

>  <Num_RotatableBonds> (625)
8

>  <Name> (625)
GW4064.cdx

$$$$
VU 0364770.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (626)
1123

>  <Formula> (626)
C12H9ClN2O

>  <MolWeight> (626)
232.66566

>  <Item Name> (626)
VU 0364770

>  <Catalog Number> (626)
S2862

>  <Synonyms> (626)
N/A

>  <Target> (626)
GluR

>  <Form> (626)
Free Base

>  <URL> (626)
http://www.selleckchem.com/products/vu-0364770.html

>  <CAS Number> (626)
61350-00-3

>  <ALogP> (626)
2.557

>  <HBA_Count> (626)
2

>  <HBD_Count> (626)
1

>  <Num_RotatableBonds> (626)
2

>  <Name> (626)
VU 0364770.cdx

$$$$
Ambroxol HCl.cdx
csChFnd80/05221716292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (627)
1125

>  <Formula> (627)
C13H19Br2ClN2O

>  <MolWeight> (627)
414.56376

>  <Item Name> (627)
Ambroxol HCl

>  <Catalog Number> (627)
S3064

>  <Synonyms> (627)
N/A

>  <Target> (627)
Sodium Channel

>  <Form> (627)
Hydrochloride

>  <URL> (627)
http://www.selleckchem.com/products/ambroxol-hcl.html

>  <CAS Number> (627)
23828-92-4

>  <ALogP> (627)
3.121

>  <HBA_Count> (627)
0

>  <HBD_Count> (627)
3

>  <Num_RotatableBonds> (627)
3

>  <Name> (627)
Ambroxol HCl.cdx

$$$$
PHA-767491.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    6.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    7.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (628)
1126

>  <Formula> (628)
C12H12ClN3O

>  <MolWeight> (628)
249.69618

>  <Item Name> (628)
PHA-767491

>  <Catalog Number> (628)
S2742

>  <Synonyms> (628)
N/A
CAY1057

>  <Target> (628)
CDK

>  <Form> (628)
hydrochloride

>  <URL> (628)
http://www.selleckchem.com/products/pha-767491.html
767491.html

>  <CAS Number> (628)
942425-68-5

>  <ALogP> (628)
1.252

>  <HBA_Count> (628)
2

>  <HBD_Count> (628)
2

>  <Num_RotatableBonds> (628)
1

>  <Name> (628)
PHA-767491.cdx

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/05221716292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8488    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8942    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1024    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8231    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
>  <Mol_ID> (629)
1128

>  <Formula> (629)
C16H32Br2N2

>  <MolWeight> (629)
412.24668

>  <Item Name> (629)
IEM 1754 dihydrobroMide

>  <Catalog Number> (629)
S2860

>  <Synonyms> (629)
N/A

>  <Target> (629)
5-HT Receptor

>  <Form> (629)
DihydrobroMide

>  <URL> (629)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

>  <CAS Number> (629)
162831-31-4

>  <ALogP> (629)
3.51

>  <HBA_Count> (629)
0

>  <HBD_Count> (629)
2

>  <Num_RotatableBonds> (629)
7

>  <Name> (629)
IEM 1754 dihydrobroMide.cdx

$$$$
IKK-16.cdx
csChFnd80/05221716292D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (630)
1130

>  <Formula> (630)
C28H29N5OS

>  <MolWeight> (630)
483.62776

>  <Item Name> (630)
IKK-16

>  <Catalog Number> (630)
S2882

>  <Synonyms> (630)
N/A

>  <Target> (630)
IKK

>  <Form> (630)
Free Base

>  <URL> (630)
http://www.selleckchem.com/products/ikk-16.html

>  <CAS Number> (630)
873225-46-8

>  <ALogP> (630)
5.208

>  <HBA_Count> (630)
3

>  <HBD_Count> (630)
1

>  <Num_RotatableBonds> (630)
5

>  <Name> (630)
IKK-16.cdx

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (631)
1131

>  <Formula> (631)
C18H21N5O2

>  <MolWeight> (631)
339.39164

>  <Item Name> (631)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (631)
S2868

>  <Synonyms> (631)
N/A

>  <Target> (631)
DPP-4

>  <Form> (631)
Free Base

>  <URL> (631)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (631)
850649-61-5

>  <ALogP> (631)
1.271

>  <HBA_Count> (631)
2

>  <HBD_Count> (631)
1

>  <Num_RotatableBonds> (631)
3

>  <Name> (631)
Alogliptin(SYR-322).cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/05221716292D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (632)
1132

>  <Formula> (632)
C28H32N2O7

>  <MolWeight> (632)
508.56288

>  <Item Name> (632)
Indacaterol Maleate

>  <Catalog Number> (632)
S3083

>  <Synonyms> (632)
N/A

>  <Target> (632)
Adrenergic Receptor

>  <Form> (632)
Maleate

>  <URL> (632)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (632)
753498-25-8

>  <ALogP> (632)
1.264

>  <HBA_Count> (632)
3

>  <HBD_Count> (632)
4

>  <Num_RotatableBonds> (632)
8

>  <Name> (632)
Indacaterol Maleate.cdx

$$$$
Betulinic acid.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (633)
1133

>  <Formula> (633)
C30H48O3

>  <MolWeight> (633)
456.70032

>  <Item Name> (633)
Betulinic acid

>  <Catalog Number> (633)
S3603

>  <Target> (633)
N/A

>  <Form> (633)
Free Base

>  <URL> (633)
http://www.selleckchem.com/products/betulinic-acid.html

>  <CAS Number> (633)
472-15-1

>  <ALogP> (633)
6.546

>  <HBA_Count> (633)
1

>  <HBD_Count> (633)
1

>  <Num_RotatableBonds> (633)
2

>  <Name> (633)
Betulinic acid.cdx

$$$$
PF-562271.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (634)
1135

>  <Formula> (634)
C21H20F3N7O3S

>  <MolWeight> (634)
507.4888096

>  <Item Name> (634)
PF-562271

>  <Catalog Number> (634)
S2890

>  <Synonyms> (634)
N/A

>  <Form> (634)
Free Base

>  <URL> (634)
http://www.selleckchem.com/products/pf-562271.html

>  <CAS Number> (634)
717907-75-0

>  <ALogP> (634)
2.491

>  <HBA_Count> (634)
6

>  <HBD_Count> (634)
3

>  <Num_RotatableBonds> (634)
8

>  <Name> (634)
PF-562271.cdx

$$$$
Pirfenidone.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (635)
1136

>  <Formula> (635)
C12H11NO

>  <MolWeight> (635)
185.22184

>  <Item Name> (635)
Pirfenidone

>  <Catalog Number> (635)
S2907

>  <Synonyms> (635)
N/A

>  <Target> (635)
TGF-beta/Smad

>  <Form> (635)
Free Base

>  <URL> (635)
http://www.selleckchem.com/products/pirfenidone.html

>  <CAS Number> (635)
53179-13-8

>  <ALogP> (635)
1.905

>  <HBA_Count> (635)
1

>  <HBD_Count> (635)
0

>  <Num_RotatableBonds> (635)
1

>  <Name> (635)
Pirfenidone.cdx

$$$$
VU 0361737.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (636)
1138

>  <Formula> (636)
C13H11ClN2O2

>  <MolWeight> (636)
262.69164

>  <Item Name> (636)
VU 0361737

>  <Catalog Number> (636)
S2892

>  <Synonyms> (636)
N/A

>  <Target> (636)
GluR

>  <Form> (636)
Free Base

>  <URL> (636)
http://www.selleckchem.com/products/vu-0361737.html

>  <CAS Number> (636)
1161205-04-4

>  <ALogP> (636)
2.54

>  <HBA_Count> (636)
3

>  <HBD_Count> (636)
1

>  <Num_RotatableBonds> (636)
3

>  <Name> (636)
VU 0361737.cdx

$$$$
GW 441756.cdx
csChFnd80/05221716292D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    3.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    6.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    7.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
  8 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (637)
1139

>  <Formula> (637)
C17H13N3O

>  <MolWeight> (637)
275.30462

>  <Item Name> (637)
GW 441756

>  <Catalog Number> (637)
S2891

>  <Synonyms> (637)
N/A

>  <Target> (637)
Others

>  <Form> (637)
Free Base

>  <URL> (637)
http://www.selleckchem.com/products/gw-441756.html

>  <CAS Number> (637)
504433-23-2

>  <ALogP> (637)
2.508

>  <HBA_Count> (637)
2

>  <HBD_Count> (637)
1

>  <Num_RotatableBonds> (637)
1

>  <Name> (637)
GW 441756.cdx

$$$$
BI-D1870.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (638)
1140

>  <Formula> (638)
C19H23F2N5O2

>  <MolWeight> (638)
391.4150264

>  <Item Name> (638)
BI-D1870

>  <Catalog Number> (638)
S2843

>  <Synonyms> (638)
N/A

>  <Target> (638)
S6 Kinase

>  <Form> (638)
Free Base

>  <URL> (638)
http://www.selleckchem.com/products/bi-d1870.html

>  <CAS Number> (638)
501437-28-1

>  <ALogP> (638)
4.069

>  <HBA_Count> (638)
3

>  <HBD_Count> (638)
2

>  <Num_RotatableBonds> (638)
5

>  <Name> (638)
BI-D1870.cdx

$$$$
Tyrphostin AG 17.cdx
csChFnd80/05221716292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    4.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    2.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481    5.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  3  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (639)
1142

>  <Formula> (639)
C18H22N2O

>  <MolWeight> (639)
282.38008

>  <Item Name> (639)
Tyrphostin 9 (SF 6847)

>  <Catalog Number> (639)
S2895

>  <Synonyms> (639)
Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (639)
EGFR

>  <Form> (639)
Free Base

>  <URL> (639)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

>  <CAS Number> (639)
10537-47-0

>  <ALogP> (639)
4.574

>  <HBA_Count> (639)
0

>  <HBD_Count> (639)
1

>  <Num_RotatableBonds> (639)
3

>  <Name> (639)
Tyrphostin AG 17.cdx

$$$$
ZM323881 HCl.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.7834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
  5  7  1  0  0  0  0
  2 26  1  0  0  0  0
  4 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <Mol_ID> (640)
1143

>  <Formula> (640)
C22H19ClFN3O2

>  <MolWeight> (640)
411.8565632

>  <Item Name> (640)
ZM 323881 HCl

>  <Catalog Number> (640)
S2896

>  <Synonyms> (640)
N/A

>  <Target> (640)
VEGFR

>  <Form> (640)
Hydrochloride

>  <URL> (640)
http://www.selleckchem.com/products/zm-323881-hcl.html

>  <CAS Number> (640)
193000-39-4

>  <ALogP> (640)
5.876

>  <HBA_Count> (640)
3

>  <HBD_Count> (640)
2

>  <Num_RotatableBonds> (640)
5

>  <Name> (640)
ZM323881 HCl.cdx

$$$$
ZM306416.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8450    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <Mol_ID> (641)
1144

>  <Formula> (641)
C16H13ClFN3O2

>  <MolWeight> (641)
333.7447232

>  <Item Name> (641)
ZM 306416

>  <Catalog Number> (641)
S2897

>  <Synonyms> (641)
N/A

>  <Target> (641)
VEGFR

>  <Form> (641)
Free Base

>  <URL> (641)
http://www.selleckchem.com/products/zm-306416.html

>  <CAS Number> (641)
690206-97-4

>  <ALogP> (641)
4.314

>  <HBA_Count> (641)
4

>  <HBD_Count> (641)
1

>  <Num_RotatableBonds> (641)
4

>  <Name> (641)
ZM306416.cdx

$$$$
S-Ruxolitinib.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (642)
1146

>  <Formula> (642)
C17H18N6

>  <MolWeight> (642)
306.36502

>  <Item Name> (642)
S-Ruxolitinib

>  <Catalog Number> (642)
S2902

>  <Synonyms> (642)
N/A

>  <Target> (642)
JAK

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/s-ruxolitinib.html

>  <CAS Number> (642)
941685-37-6

>  <ALogP> (642)
2.88

>  <HBA_Count> (642)
3

>  <HBD_Count> (642)
1

>  <Num_RotatableBonds> (642)
4

>  <Name> (642)
S-Ruxolitinib.cdx

$$$$
Lumiracoxib.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    6.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (643)
1147

>  <Formula> (643)
C15H13ClFNO2

>  <MolWeight> (643)
293.7206232

>  <Item Name> (643)
Lumiracoxib (COX-189)

>  <Catalog Number> (643)
S2903

>  <Synonyms> (643)
N/A

>  <Target> (643)
COX

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

>  <CAS Number> (643)
220991-20-8

>  <ALogP> (643)
4.4

>  <HBA_Count> (643)
1

>  <HBD_Count> (643)
1

>  <Num_RotatableBonds> (643)
4

>  <Name> (643)
Lumiracoxib.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (644)
1150

>  <Formula> (644)
C23H27Cl2N3O2

>  <MolWeight> (644)
448.38538

>  <Item Name> (644)
Aripiprazole (Abilify)

>  <Catalog Number> (644)
S1975

>  <Synonyms> (644)
N/A

>  <Target> (644)
5-HT Receptor

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (644)
129722-12-9

>  <ALogP> (644)
4.998

>  <HBA_Count> (644)
2

>  <HBD_Count> (644)
1

>  <Num_RotatableBonds> (644)
7

>  <Name> (644)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1151

>  <Formula> (645)
C18H20ClNOS

>  <MolWeight> (645)
333.8755

>  <Item Name> (645)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (645)
S2084

>  <Synonyms> (645)
N/A

>  <Target> (645)
5-HT Receptor

>  <Form> (645)
HCl

>  <URL> (645)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (645)
136434-34-9

>  <ALogP> (645)
4.228

>  <HBA_Count> (645)
1

>  <HBD_Count> (645)
1

>  <Num_RotatableBonds> (645)
6

>  <Name> (645)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (646)
1152

>  <Formula> (646)
C21H31N3O7S

>  <MolWeight> (646)
469.55174

>  <Item Name> (646)
Almotriptan malate (Axert)

>  <Catalog Number> (646)
S2096

>  <Synonyms> (646)
N/A

>  <Target> (646)
5-HT Receptor

>  <Form> (646)
Malate

>  <URL> (646)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (646)
181183-52-8

>  <ALogP> (646)
-1.943

>  <HBA_Count> (646)
4

>  <HBD_Count> (646)
2

>  <Num_RotatableBonds> (646)
9

>  <Name> (646)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (647)
1153

>  <Formula> (647)
C19H21ClFNO3

>  <MolWeight> (647)
365.8263432

>  <Item Name> (647)
Paroxetine HCl

>  <Catalog Number> (647)
S3005

>  <Synonyms> (647)
N/A

>  <Target> (647)
5-HT Receptor

>  <Form> (647)
Hydrochloride

>  <URL> (647)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (647)
78246-49-8

>  <ALogP> (647)
3.611

>  <HBA_Count> (647)
3

>  <HBD_Count> (647)
1

>  <Num_RotatableBonds> (647)
4

>  <Name> (647)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/05221716292D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1154

>  <Formula> (648)
C19H30ClN5O6

>  <MolWeight> (648)
459.9244

>  <Item Name> (648)
Terazosin HCl Dihydrate

>  <Catalog Number> (648)
S2059

>  <Synonyms> (648)
N/A

>  <Target> (648)
Adrenergic Receptor

>  <Form> (648)
HCl & Dihydrate

>  <URL> (648)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (648)
70024-40-7

>  <ALogP> (648)
1.348

>  <HBA_Count> (648)
6

>  <HBD_Count> (648)
1

>  <Num_RotatableBonds> (648)
4

>  <Name> (648)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (649)
1155

>  <Formula> (649)
C27H37ClN2O5

>  <MolWeight> (649)
505.04608

>  <Item Name> (649)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (649)
S2086

>  <Synonyms> (649)
N/A

>  <Target> (649)
Adrenergic Receptor

>  <Form> (649)
HCl

>  <URL> (649)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (649)
148849-67-6

>  <ALogP> (649)
3.753

>  <HBA_Count> (649)
5

>  <HBD_Count> (649)
0

>  <Num_RotatableBonds> (649)
10

>  <Name> (649)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (650)
1156

>  <Formula> (650)
C18H29NO3

>  <MolWeight> (650)
307.42776

>  <Item Name> (650)
Betaxolol (Betoptic)

>  <Catalog Number> (650)
S2091

>  <Synonyms> (650)
N/A

>  <Target> (650)
Adrenergic Receptor

>  <Form> (650)
Free Base

>  <URL> (650)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (650)
659-18-7

>  <ALogP> (650)
2.577

>  <HBA_Count> (650)
2

>  <HBD_Count> (650)
2

>  <Num_RotatableBonds> (650)
11

>  <Name> (650)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/05221716292D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (651)
1157

>  <Formula> (651)
C12H15ClN2

>  <MolWeight> (651)
222.7139

>  <Item Name> (651)
Detomidine HCl

>  <Catalog Number> (651)
S2092

>  <Synonyms> (651)
N/A

>  <Target> (651)
Adrenergic Receptor

>  <Form> (651)
HCl

>  <URL> (651)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (651)
90038-01-0

>  <ALogP> (651)
3.053

>  <HBA_Count> (651)
1

>  <HBD_Count> (651)
1

>  <Num_RotatableBonds> (651)
2

>  <Name> (651)
Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/05221716292D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.0580   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    9.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1722    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9598   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   22.9598   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1722   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1722    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178   14.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178    5.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    4.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847    3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7516    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5434   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3351    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5975    9.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3351    8.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9187    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7104   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    5.5951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7116    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3749    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3749    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7998    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7998    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    4.3410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    5.7410    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.9825    4.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1922    4.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  1  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 41 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 35 52  1  0  0  0  0
 36 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 49 56  1  0  0  0  0
 50 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 42 64  1  6  0  0  0
 62 65  2  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 34 67  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 68  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 74 77  2  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 78  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 84 87  2  0  0  0  0
M  END
>  <Mol_ID> (652)
1158

>  <Formula> (652)
C65H82N2O18S2

>  <MolWeight> (652)
1243.47918

>  <Item Name> (652)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (652)
S2113

>  <Synonyms> (652)
N/A

>  <Target> (652)
Adrenergic Receptor

>  <Form> (652)
Besylate

>  <URL> (652)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (652)
96946-42-8

>  <ALogP> (652)
3.646

>  <HBA_Count> (652)
12

>  <HBD_Count> (652)
0

>  <Num_RotatableBonds> (652)
28

>  <Name> (652)
Cisatracurium besylate.cdx

$$$$
Trimebutine.cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
>  <Mol_ID> (653)
1160

>  <Formula> (653)
C22H29NO5

>  <MolWeight> (653)
387.46936

>  <Item Name> (653)
Trimebutine

>  <Catalog Number> (653)
S2085

>  <Synonyms> (653)
N/A

>  <Target> (653)
Opioid Receptor

>  <Form> (653)
Free Base

>  <URL> (653)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (653)
39133-31-8

>  <ALogP> (653)
4.115

>  <HBA_Count> (653)
5

>  <HBD_Count> (653)
0

>  <Num_RotatableBonds> (653)
10

>  <Name> (653)
Trimebutine.cdx

$$$$
PF477736.cdx
csChFnd80/05221716292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2370    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0599    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0599    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5201    4.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5061    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    6.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    6.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 10  2  0  0  0  0
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (654)
1162

>  <Formula> (654)
C22H25N7O2

>  <MolWeight> (654)
419.4796

>  <Item Name> (654)
PF 477736

>  <Catalog Number> (654)
S2904

>  <Synonyms> (654)
PF-00477736

>  <Target> (654)
Chk

>  <Form> (654)
Free Base

>  <URL> (654)
http://www.selleckchem.com/products/pf-477736.html

>  <CAS Number> (654)
952021-60-2

>  <ALogP> (654)
2.089

>  <HBA_Count> (654)
4

>  <HBD_Count> (654)
4

>  <Num_RotatableBonds> (654)
4

>  <Name> (654)
PF477736.cdx

$$$$
Go 6983.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   11.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    9.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    9.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0988   11.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   11.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    7.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    7.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    8.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    7.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    5.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  2  0  0  0  0
 11 20  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
>  <Mol_ID> (655)
1164

>  <Formula> (655)
C26H26N4O3

>  <MolWeight> (655)
442.50964

>  <Item Name> (655)
Go 6983

>  <Catalog Number> (655)
S2911

>  <Synonyms> (655)
N/A

>  <Target> (655)
PKC

>  <Form> (655)
Free Base

>  <URL> (655)
http://www.selleckchem.com/products/go-6983.html

>  <CAS Number> (655)
133053-19-7

>  <ALogP> (655)
3.54

>  <HBA_Count> (655)
3

>  <HBD_Count> (655)
2

>  <Num_RotatableBonds> (655)
7

>  <Name> (655)
Go 6983.cdx

$$$$
Dapivirine.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11  2  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  5  4  1  0  0  0  0
 14  4  2  0  0  0  0
 12  6  2  0  0  0  0
 24  6  1  0  0  0  0
 13  7  1  0  0  0  0
 23  7  1  0  0  0  0
  8 10  3  0  0  0  0
 18  9  2  0  0  0  0
 10 16  1  0  0  0  0
 17 11  1  0  0  0  0
 12 15  1  0  0  0  0
 15 13  2  0  0  0  0
 18 14  1  0  0  0  0
 25 15  1  0  0  0  0
 16 20  1  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (656)
1165

>  <Formula> (656)
C20H19N5

>  <MolWeight> (656)
329.39836

>  <Item Name> (656)
Dapivirine (TMC120)

>  <Catalog Number> (656)
S2914

>  <Synonyms> (656)
TMC120

>  <Target> (656)
Reverse Transcriptase

>  <Form> (656)
Free Base

>  <URL> (656)
http://www.selleckchem.com/products/dapivirine.html

>  <CAS Number> (656)
244767-67-7

>  <ALogP> (656)
5.549

>  <HBA_Count> (656)
2

>  <HBD_Count> (656)
2

>  <Num_RotatableBonds> (656)
4

>  <Name> (656)
Dapivirine.cdx

$$$$
IOX2.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 25  2  0  0  0  0
 11 26  1  0  0  0  0
  6 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (657)
1168

>  <Formula> (657)
C19H16N2O5

>  <MolWeight> (657)
352.34074

>  <Item Name> (657)
IOX2

>  <Catalog Number> (657)
S2919

>  <Synonyms> (657)
N/A

>  <Target> (657)
HIF

>  <Form> (657)
Free Base

>  <URL> (657)
http://www.selleckchem.com/products/iox2.html

>  <CAS Number> (657)
931398-72-0

>  <ALogP> (657)
1.153

>  <HBA_Count> (657)
3

>  <HBD_Count> (657)
2

>  <Num_RotatableBonds> (657)
5

>  <Name> (657)
IOX2.cdx

$$$$
PF 573228.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
   15.9124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.5746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    8.4870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    7.9746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 31  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 15 23  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (658)
1169

>  <Formula> (658)
C22H20F3N5O3S

>  <MolWeight> (658)
491.4861096

>  <Item Name> (658)
PF 573228

>  <Catalog Number> (658)
S2013

>  <Synonyms> (658)
N/A

>  <Target> (658)
FAK

>  <Form> (658)
Free Base

>  <URL> (658)
http://www.selleckchem.com/products/pf-573228.html

>  <CAS Number> (658)
869288-64-2

>  <ALogP> (658)
3.967

>  <HBA_Count> (658)
5

>  <HBD_Count> (658)
3

>  <Num_RotatableBonds> (658)
7

>  <Name> (658)
PF 573228.cdx

$$$$
MLN0905.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5966    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    1.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    3.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    4.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    6.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6557    6.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    5.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    7.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3508    0.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    8.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    9.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    9.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    8.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    7.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206   10.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    6.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    5.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    6.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  8 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (659)
1173

>  <Formula> (659)
C24H25F3N6S

>  <MolWeight> (659)
486.5557096

>  <Item Name> (659)
MLN0905

>  <Catalog Number> (659)
S2898

>  <Synonyms> (659)
N/A

>  <Target> (659)
PLK

>  <Form> (659)
Free Base

>  <URL> (659)
http://www.selleckchem.com/products/mln0905.html

>  <CAS Number> (659)
1228960-69-7

>  <ALogP> (659)
5.355

>  <HBA_Count> (659)
3

>  <HBD_Count> (659)
2

>  <Num_RotatableBonds> (659)
7

>  <Name> (659)
MLN0905.cdx

$$$$
icotinib.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.6503    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    7.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    9.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    6.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   10.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   10.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (660)
1174

>  <Formula> (660)
C22H21N3O4

>  <MolWeight> (660)
391.41984

>  <Item Name> (660)
Icotinib

>  <Catalog Number> (660)
S2922

>  <Synonyms> (660)
BPI-2009H

>  <Target> (660)
EGFR

>  <Form> (660)
Free Base

>  <URL> (660)
http://www.selleckchem.com/products/icotinib.html

>  <CAS Number> (660)
610798-31-7

>  <ALogP> (660)
4.128

>  <HBA_Count> (660)
6

>  <HBD_Count> (660)
1

>  <Num_RotatableBonds> (660)
2

>  <Name> (660)
icotinib.cdx

$$$$
TAK 715.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.2000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   11.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    4.3777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 19 21  1  0  0  0  0
 28 29  1  0  0  0  0
 17 28  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (661)
1175

>  <Formula> (661)
C24H21N3OS

>  <MolWeight> (661)
399.50804

>  <Item Name> (661)
TAK 715

>  <Catalog Number> (661)
S2928

>  <Synonyms> (661)
N/A

>  <Target> (661)
p38 MAPK

>  <Form> (661)
Free Base

>  <URL> (661)
http://www.selleckchem.com/products/tak-715.html

>  <CAS Number> (661)
303162-79-0

>  <ALogP> (661)
5.629

>  <HBA_Count> (661)
3

>  <HBD_Count> (661)
1

>  <Num_RotatableBonds> (661)
5

>  <Name> (661)
TAK 715.cdx

$$$$
TDZD-8.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0923    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (662)
1176

>  <Formula> (662)
C10H10N2O2S

>  <MolWeight> (662)
222.2636

>  <Item Name> (662)
TDZD-8

>  <Catalog Number> (662)
S2926

>  <Synonyms> (662)
N/A

>  <Target> (662)
GSK-3

>  <Form> (662)
Free Base

>  <URL> (662)
http://www.selleckchem.com/products/tdzd-8.html

>  <CAS Number> (662)
327036-89-5

>  <ALogP> (662)
2.145

>  <HBA_Count> (662)
2

>  <HBD_Count> (662)
0

>  <Num_RotatableBonds> (662)
2

>  <Name> (662)
TDZD-8.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/05221716292D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    5.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    8.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (663)
1179

>  <Formula> (663)
C19H25F3N2O6

>  <MolWeight> (663)
434.4068096

>  <Item Name> (663)
Fluvoxamine maleate

>  <Catalog Number> (663)
S1336

>  <Synonyms> (663)
Luvox

>  <Target> (663)
5-HT Receptor

>  <Form> (663)
Maleate

>  <URL> (663)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (663)
61718-82-9

>  <ALogP> (663)
0.111

>  <HBA_Count> (663)
5

>  <HBD_Count> (663)
1

>  <Num_RotatableBonds> (663)
12

>  <Name> (663)
Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (664)
1180

>  <Formula> (664)
C15H12N2O2

>  <MolWeight> (664)
252.26798

>  <Item Name> (664)
Oxcarbazepine

>  <Catalog Number> (664)
S1391

>  <Synonyms> (664)
Trileptal

>  <Target> (664)
Sodium Channel

>  <Form> (664)
Free Base

>  <URL> (664)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (664)
28721-07-5

>  <ALogP> (664)
2.131

>  <HBA_Count> (664)
2

>  <HBD_Count> (664)
1

>  <Num_RotatableBonds> (664)
0

>  <Name> (664)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/05221716292D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (665)
1181

>  <Formula> (665)
C20H22BrCl2N3O2S

>  <MolWeight> (665)
519.28258

>  <Item Name> (665)
H 89 2HCl

>  <Catalog Number> (665)
S1582

>  <Synonyms> (665)
N/A

>  <Target> (665)
S6 Kinase

>  <Form> (665)
Dihydrochloride

>  <URL> (665)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

>  <CAS Number> (665)
130964-39-5

>  <ALogP> (665)
3.665

>  <HBA_Count> (665)
3

>  <HBD_Count> (665)
2

>  <Num_RotatableBonds> (665)
8

>  <Name> (665)
H-89.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (666)
1186

>  <Formula> (666)
C9H9Cl2N5S

>  <MolWeight> (666)
290.17226

>  <Item Name> (666)
Tizanidine HCl

>  <Catalog Number> (666)
S1437

>  <Synonyms> (666)
Zanaflex, Sirdalud

>  <Target> (666)
Adrenergic Receptor

>  <Form> (666)
Hydrochloride

>  <URL> (666)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (666)
64461-82-1

>  <ALogP> (666)
2.199

>  <HBA_Count> (666)
3

>  <HBD_Count> (666)
2

>  <Num_RotatableBonds> (666)
2

>  <Name> (666)
Tizanidine hydrochloride.cdx

$$$$
Linezolid.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (667)
1188

>  <Formula> (667)
C23H23N7O5

>  <MolWeight> (667)
477.47262

>  <Item Name> (667)
Pralatrexate(Folotyn)

>  <Catalog Number> (667)
S1497

>  <Synonyms> (667)
Folotyn

>  <Target> (667)
DHFR

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (667)
146464-95-1

>  <ALogP> (667)
1.94

>  <HBA_Count> (667)
7

>  <HBD_Count> (667)
3

>  <Num_RotatableBonds> (667)
10

>  <Name> (667)
Linezolid.cdx

$$$$

csChFnd80/05221716292D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    3.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.9235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (668)
1190

>  <Formula> (668)
C18H25N3O2

>  <MolWeight> (668)
315.41

>  <Item Name> (668)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (668)
S1540

>  <Synonyms> (668)
N/A

>  <Target> (668)
DPP-4

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (668)
361442-04-8

>  <ALogP> (668)
0.275

>  <HBA_Count> (668)
1

>  <HBD_Count> (668)
1

>  <Num_RotatableBonds> (668)
2

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (669)
1200

>  <Formula> (669)
C26H28Cl2F2N2

>  <MolWeight> (669)
477.4167264

>  <Item Name> (669)
Flunarizine 2HCl

>  <Catalog Number> (669)
S2030

>  <Synonyms> (669)
N/A

>  <Target> (669)
Calcium Channel

>  <Form> (669)
2HCl

>  <URL> (669)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (669)
30484-77-6

>  <ALogP> (669)
6.699

>  <HBA_Count> (669)
0

>  <HBD_Count> (669)
0

>  <Num_RotatableBonds> (669)
6

>  <Name> (669)
Flunarizine dihydrochloride.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (670)
1204

>  <Formula> (670)
C24H36O5

>  <MolWeight> (670)
404.53964

>  <Item Name> (670)
Lovastatin (Mevacor)

>  <Catalog Number> (670)
S2061

>  <Synonyms> (670)
N/A

>  <Target> (670)
HMG-CoA Reductase

>  <Form> (670)
Free Base

>  <URL> (670)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (670)
75330-75-5

>  <ALogP> (670)
4.218

>  <HBA_Count> (670)
4

>  <HBD_Count> (670)
1

>  <Num_RotatableBonds> (670)
7

>  <Name> (670)
ADENOSINE (adenosine).cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/05221716292D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6012   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4701   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8651   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  5 13  1  6  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 31 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 31  1  0  0  0  0
 39 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  6  0  0  0
 46 54  1  6  0  0  0
 43 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 43  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 56 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 65  1  0  0  0  0
 57 71  1  0  0  0  0
 58 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 71  1  0  0  0  0
 72 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 72  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
>  <Mol_ID> (671)
1212

>  <Formula> (671)
C66H68CaF2N4O10

>  <MolWeight> (671)
1155.3417264

>  <Item Name> (671)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (671)
S2077

>  <Synonyms> (671)
N/A

>  <Target> (671)
HMG-CoA Reductase

>  <Form> (671)
Calcium

>  <URL> (671)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (671)
134523-03-8

>  <ALogP> (671)
8.163

>  <HBA_Count> (671)
2

>  <HBD_Count> (671)
6

>  <Num_RotatableBonds> (671)
24

>  <Name> (671)
Atorvastatin calcium.cdx

$$$$
Moexipril hydrochloride.cdx
csChFnd80/05221716292D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    8.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0748    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    9.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   10.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2915    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580    7.4317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (672)
1214

>  <Formula> (672)
C27H35ClN2O7

>  <MolWeight> (672)
535.029

>  <Item Name> (672)
Moexipril HCl

>  <Catalog Number> (672)
S2079

>  <Synonyms> (672)
N/A

>  <Target> (672)
RAAS

>  <Form> (672)
Hydrochloride

>  <URL> (672)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (672)
82586-52-5

>  <ALogP> (672)
1.005

>  <HBA_Count> (672)
6

>  <HBD_Count> (672)
1

>  <Num_RotatableBonds> (672)
12

>  <Name> (672)
Moexipril hydrochloride.cdx

$$$$
Cleviprex.cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    5.5943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    8.3904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (673)
1215

>  <Formula> (673)
C21H23Cl2NO6

>  <MolWeight> (673)
456.31642

>  <Item Name> (673)
Clevidipine Butyrate

>  <Catalog Number> (673)
S2080

>  <Synonyms> (673)
N/A

>  <Target> (673)
Calcium Channel

>  <Form> (673)
Free Base

>  <URL> (673)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

>  <CAS Number> (673)
167221-71-8

>  <ALogP> (673)
4.145

>  <HBA_Count> (673)
6

>  <HBD_Count> (673)
1

>  <Num_RotatableBonds> (673)
10

>  <Name> (673)
Cleviprex.cdx

$$$$
Rivastigmine tartrate.cdx
csChFnd80/05221716292D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (674)
1217

>  <Formula> (674)
C18H28N2O8

>  <MolWeight> (674)
400.42352

>  <Item Name> (674)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (674)
S2087

>  <Synonyms> (674)
N/A

>  <Target> (674)
AChR

>  <Form> (674)
Tartrate

>  <URL> (674)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (674)
129101-54-8

>  <ALogP> (674)
-2.099

>  <HBA_Count> (674)
4

>  <HBD_Count> (674)
2

>  <Num_RotatableBonds> (674)
8

>  <Name> (674)
Rivastigmine tartrate.cdx

$$$$
Temocapril hydrochloride.cdx
csChFnd80/05221716292D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (675)
1221

>  <Formula> (675)
C23H29ClN2O5S2

>  <MolWeight> (675)
513.06976

>  <Item Name> (675)
Temocapril HCl

>  <Catalog Number> (675)
S2099

>  <Synonyms> (675)
N/A

>  <Target> (675)
RAAS

>  <Form> (675)
Hydrochloride

>  <URL> (675)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (675)
110221-44-8

>  <ALogP> (675)
0.787

>  <HBA_Count> (675)
4

>  <HBD_Count> (675)
1

>  <Num_RotatableBonds> (675)
11

>  <Name> (675)
Temocapril hydrochloride.cdx

$$$$
Gabexate mesylate.cdx
csChFnd80/05221716292D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (676)
1222

>  <Formula> (676)
C17H27N3O7S

>  <MolWeight> (676)
417.47718

>  <Item Name> (676)
Gabexate mesylate

>  <Catalog Number> (676)
S2101

>  <Synonyms> (676)
N/A

>  <Target> (676)
Proteasome

>  <Form> (676)
Mesylate

>  <URL> (676)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (676)
56974-61-9

>  <ALogP> (676)
1.774

>  <HBA_Count> (676)
4

>  <HBD_Count> (676)
2

>  <Num_RotatableBonds> (676)
12

>  <Name> (676)
Gabexate mesylate.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/05221716292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (677)
1223

>  <Formula> (677)
C13H17NO3S

>  <MolWeight> (677)
267.34398

>  <Item Name> (677)
Rasagiline mesylate

>  <Catalog Number> (677)
S2102

>  <Synonyms> (677)
N/A

>  <Target> (677)
MAO

>  <Form> (677)
Mesylate

>  <URL> (677)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (677)
161735-79-1

>  <ALogP> (677)
2.705

>  <HBA_Count> (677)
0

>  <HBD_Count> (677)
1

>  <Num_RotatableBonds> (677)
2

>  <Name> (677)
Rasagiline mesylate.cdx

$$$$
Flunixin meglumine.cdx
csChFnd80/05221716292D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (678)
1224

>  <Formula> (678)
C21H28F3N3O7

>  <MolWeight> (678)
491.4581296

>  <Item Name> (678)
Flunixin meglumin

>  <Catalog Number> (678)
S2108

>  <Synonyms> (678)
N/A

>  <Target> (678)
COX

>  <Form> (678)
Meglumin

>  <URL> (678)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (678)
42461-84-7

>  <ALogP> (678)
-1.676

>  <HBA_Count> (678)
2

>  <HBD_Count> (678)
7

>  <Num_RotatableBonds> (678)
10

>  <Name> (678)
Flunixin meglumine.cdx

$$$$

csChFnd80/05221716292D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   13.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688    8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812    7.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8812    8.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4812    6.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.4558    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6682    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931    9.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   15.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 17 25  1  0  0  0  0
 15 17  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 36  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 46 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 51 52  1  0  0  0  0
 59 60  1  0  0  0  0
 51 59  1  0  0  0  0
 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (679)
1227

>  <Formula> (679)
C44H76N4O10S2

>  <MolWeight> (679)
885.22504

>  <Item Name> (679)
Ibutilide fumarate

>  <Catalog Number> (679)
S2118

>  <Synonyms> (679)
N/A

>  <Target> (679)
Sodium Channel

>  <Form> (679)
Fumarate

>  <URL> (679)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (679)
122647-32-9

>  <ALogP> (679)
1.954

>  <HBA_Count> (679)
6

>  <HBD_Count> (679)
4

>  <Num_RotatableBonds> (679)
30

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    5.6073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4291    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8  9  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (680)
1238

>  <Formula> (680)
C19H19N3O6

>  <MolWeight> (680)
385.37066

>  <Item Name> (680)
Nilvadipine (ARC029)

>  <Catalog Number> (680)
S2721

>  <Synonyms> (680)
N/A

>  <Target> (680)
Calcium Channel

>  <Form> (680)
Free Base

>  <URL> (680)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (680)
75530-68-6

>  <ALogP> (680)
2.087

>  <HBA_Count> (680)
4

>  <HBD_Count> (680)
1

>  <Num_RotatableBonds> (680)
7

>  <Name> (680)
ARC029(Nilvadipine).cdx

$$$$
Zaltoprofen.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.4702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8537    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    3.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0643    2.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (681)
1241

>  <Formula> (681)
C17H14O3S

>  <MolWeight> (681)
298.35626

>  <Item Name> (681)
Zaltoprofen

>  <Catalog Number> (681)
S3008

>  <Synonyms> (681)
N/A

>  <Target> (681)
COX

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/zaltoprofen.html

>  <CAS Number> (681)
74711-43-6

>  <ALogP> (681)
3.684

>  <HBA_Count> (681)
2

>  <HBD_Count> (681)
0

>  <Num_RotatableBonds> (681)
2

>  <Name> (681)
Zaltoprofen.cdx

$$$$
Pazopanib.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 19 27  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (682)
1242

>  <Formula> (682)
C21H23N7O2S

>  <MolWeight> (682)
437.51802

>  <Item Name> (682)
Pazopanib

>  <Catalog Number> (682)
S3012

>  <Synonyms> (682)
N/A

>  <Target> (682)
VEGFR

>  <Form> (682)
Free Base

>  <URL> (682)
http://www.selleckchem.com/products/pazopanib.html

>  <CAS Number> (682)
444731-52-6

>  <ALogP> (682)
3.741

>  <HBA_Count> (682)
5

>  <HBD_Count> (682)
2

>  <Num_RotatableBonds> (682)
5

>  <Name> (682)
Pazopanib.cdx

$$$$
aspirin.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (683)
1244

>  <Formula> (683)
C9H8O4

>  <MolWeight> (683)
180.15742

>  <Item Name> (683)
Aspirin (Acetylsalicylic acid)

>  <Catalog Number> (683)
S3017

>  <Synonyms> (683)
N/A

>  <Target> (683)
COX

>  <Form> (683)
Free Base

>  <URL> (683)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <CAS Number> (683)
50-78-2

>  <ALogP> (683)
1.227

>  <HBA_Count> (683)
3

>  <HBD_Count> (683)
0

>  <Num_RotatableBonds> (683)
3

>  <Name> (683)
aspirin.cdx

$$$$
Niflumic acid.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (684)
1245

>  <Formula> (684)
C13H9F3N2O2

>  <MolWeight> (684)
282.2179696

>  <Item Name> (684)
Niflumic acid

>  <Catalog Number> (684)
S3018

>  <Synonyms> (684)
N/A

>  <Target> (684)
GABA Receptor

>  <Form> (684)
Free Base

>  <URL> (684)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (684)
4394-00-7

>  <ALogP> (684)
3.34

>  <HBA_Count> (684)
2

>  <HBD_Count> (684)
1

>  <Num_RotatableBonds> (684)
4

>  <Name> (684)
Niflumic acid.cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4641    2.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2870    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 15  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (685)
1246

>  <Formula> (685)
C11H6F3NO2S

>  <MolWeight> (685)
273.2310496

>  <Item Name> (685)
SMI-4a

>  <Catalog Number> (685)
S8005

>  <Synonyms> (685)
N/A

>  <Target> (685)
Pim

>  <Form> (685)
Free Base

>  <URL> (685)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (685)
438190-29-5

>  <ALogP> (685)
2.884

>  <HBA_Count> (685)
2

>  <HBD_Count> (685)
1

>  <Num_RotatableBonds> (685)
2

>  <Name> (685)
pim inhibitor I(SMI-4a).cdx

$$$$
BIX01294 3HCl.cdx
csChFnd80/05221716292D

 39 40  0  0  0  0  0  0  0  0999 V2000
    8.2031    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    5.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4155    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4155    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    7.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    9.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    9.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   11.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   12.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   13.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   14.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   13.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   12.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0528    3.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2652    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0528    6.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2652    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    6.5622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    6.5622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    5.1622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  0  0  0  0
 27 28  1  0  0  0  0
  7 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
>  <Mol_ID> (686)
1247

>  <Formula> (686)
C28H41Cl3N6O2

>  <MolWeight> (686)
600.02314

>  <Item Name> (686)
BIX01294

>  <Catalog Number> (686)
S8006

>  <Synonyms> (686)
N/A

>  <Target> (686)
Methyltransferase

>  <Form> (686)
Trihydrochloride

>  <URL> (686)
http://www.selleckchem.com/products/bix-01294.html

>  <CAS Number> (686)
1392399-03-9

>  <ALogP> (686)
5.246

>  <HBA_Count> (686)
4

>  <HBD_Count> (686)
1

>  <Num_RotatableBonds> (686)
7

>  <Name> (686)
BIX01294 3HCl.cdx

$$$$
VE-821.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 19 22  1  0  0  0  0
  6 16  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (687)
1248

>  <Formula> (687)
C18H16N4O3S

>  <MolWeight> (687)
368.40964

>  <Item Name> (687)
VE-821

>  <Catalog Number> (687)
S8007

>  <Synonyms> (687)
N/A

>  <Target> (687)
ATM/ATR

>  <Form> (687)
Free Base

>  <URL> (687)
http://www.selleckchem.com/products/ve-821.html

>  <CAS Number> (687)
1232410-49-9

>  <ALogP> (687)
2.007

>  <HBA_Count> (687)
5

>  <HBD_Count> (687)
2

>  <Num_RotatableBonds> (687)
4

>  <Name> (687)
VE-821.cdx

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (688)
1249

>  <Formula> (688)
C25H35N3O6S

>  <MolWeight> (688)
505.6269

>  <Item Name> (688)
Amprenavir (Agenerase)

>  <Catalog Number> (688)
S1639

>  <Synonyms> (688)
Agenerase

>  <Target> (688)
HIV Protease

>  <Form> (688)
Free Base

>  <URL> (688)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (688)
161814-49-9

>  <ALogP> (688)
2.429

>  <HBA_Count> (688)
5

>  <HBD_Count> (688)
3

>  <Num_RotatableBonds> (688)
12

>  <Name> (688)
AGENERASE (amprenavir).cdx

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/05221716292D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (689)
1250

>  <Formula> (689)
C29H43N3O8S

>  <MolWeight> (689)
593.73202

>  <Item Name> (689)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (689)
S1620

>  <Synonyms> (689)
Prezista, TMC114

>  <Target> (689)
HIV Protease

>  <Form> (689)
Ethanolate

>  <URL> (689)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (689)
635728-49-3

>  <ALogP> (689)
2.622

>  <HBA_Count> (689)
6

>  <HBD_Count> (689)
4

>  <Num_RotatableBonds> (689)
12

>  <Name> (689)
PREZISTA (darunavir ethanolate).cdx

$$$$
GSK2636771.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6458    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    9.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    7.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    9.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.9899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (690)
1253

>  <Formula> (690)
C22H22F3N3O3

>  <MolWeight> (690)
433.4235896

>  <Item Name> (690)
GSK2636771

>  <Catalog Number> (690)
S8002

>  <Synonyms> (690)
N/A

>  <Target> (690)
PI3K

>  <Form> (690)
Free Base

>  <URL> (690)
http://www.selleckchem.com/products/gsk2636771.html

>  <CAS Number> (690)
1372540-25-4

>  <ALogP> (690)
4.303

>  <HBA_Count> (690)
3

>  <HBD_Count> (690)
0

>  <Num_RotatableBonds> (690)
5

>  <Name> (690)
GSK2636771.cdx

$$$$
ACY-1215.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (691)
1254

>  <Formula> (691)
C24H27N5O3

>  <MolWeight> (691)
433.50288

>  <Item Name> (691)
ACY-1215

>  <Catalog Number> (691)
S8001

>  <Synonyms> (691)
N/A

>  <Target> (691)
HDAC

>  <Form> (691)
Free Base

>  <URL> (691)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

>  <CAS Number> (691)
1316214-52-4

>  <ALogP> (691)
3.917

>  <HBA_Count> (691)
4

>  <HBD_Count> (691)
2

>  <Num_RotatableBonds> (691)
11

>  <Name> (691)
ACY-1215.cdx

$$$$
LY 2484595.cdx
csChFnd80/05221716292D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    2.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    1.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    1.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946    2.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348    4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684    5.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    6.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546    7.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682    7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516    6.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    9.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011    9.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    8.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    7.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    9.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   10.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1795    7.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1795    6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044    6.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6044    7.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    7.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    5.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168    7.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0208    6.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    4.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 13  1  0  0  0  0
 17  8  1  6  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 17  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 17 36  1  1  0  0  0
 27 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 44  1  1  0  0  0
 41 45  1  1  0  0  0
 41 46  1  6  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (692)
1255

>  <Formula> (692)
C31H36F6N6O2

>  <MolWeight> (692)
638.6469592

>  <Item Name> (692)
Evacetrapib (LY2484595)

>  <Catalog Number> (692)
S2925

>  <Synonyms> (692)
N/A

>  <Target> (692)
CETP

>  <Form> (692)
Free Base

>  <URL> (692)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

>  <CAS Number> (692)
1186486-62-3

>  <ALogP> (692)
8.617

>  <HBA_Count> (692)
4

>  <HBD_Count> (692)
0

>  <Num_RotatableBonds> (692)
9

>  <Name> (692)
LY 2484595.cdx

$$$$
BAY 11-7082.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (693)
1256

>  <Formula> (693)
C10H9NO2S

>  <MolWeight> (693)
207.24896

>  <Item Name> (693)
BAY 11-7082 (BAY 11-7821)

>  <Catalog Number> (693)
S2913

>  <Synonyms> (693)
N/A

>  <Target> (693)
I¦ÊB/IKK

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

>  <CAS Number> (693)
19542-67-7

>  <ALogP> (693)
1.721

>  <HBA_Count> (693)
2

>  <HBD_Count> (693)
0

>  <Num_RotatableBonds> (693)
2

>  <Name> (693)
BAY 11-7082.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880    5.7501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6127    3.0455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (694)
1257

>  <Formula> (694)
C15H9Cl2NO2

>  <MolWeight> (694)
306.14346

>  <Item Name> (694)
Apoptosis Activator 2

>  <Catalog Number> (694)
S2927

>  <Synonyms> (694)
N/A

>  <Target> (694)
Caspase

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (694)
79183-19-0

>  <ALogP> (694)
3.788

>  <HBA_Count> (694)
2

>  <HBD_Count> (694)
0

>  <Num_RotatableBonds> (694)
2

>  <Name> (694)
Apoptosis Activator II.cdx

$$$$
GNF-2.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830    6.0538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    5.5389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    4.1438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (695)
1258

>  <Formula> (695)
C18H13F3N4O2

>  <MolWeight> (695)
374.3166296

>  <Item Name> (695)
GNF-2

>  <Catalog Number> (695)
S2899

>  <Synonyms> (695)
N/A

>  <Target> (695)
Bcr-Abl

>  <Form> (695)
Free Base

>  <URL> (695)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (695)
778270-11-4

>  <ALogP> (695)
5.209

>  <HBA_Count> (695)
4

>  <HBD_Count> (695)
2

>  <Num_RotatableBonds> (695)
6

>  <Name> (695)
GNF-2.cdx

$$$$
PQ 401.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (696)
1259

>  <Formula> (696)
C18H16ClN3O2

>  <MolWeight> (696)
341.79154

>  <Item Name> (696)
PQ 401

>  <Catalog Number> (696)
S8003

>  <Synonyms> (696)
N/A

>  <Target> (696)
IGF-1R

>  <Form> (696)
Free Base

>  <URL> (696)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (696)
196868-63-0

>  <ALogP> (696)
3.639

>  <HBA_Count> (696)
3

>  <HBD_Count> (696)
2

>  <Num_RotatableBonds> (696)
3

>  <Name> (696)
PQ 401.cdx

$$$$
Tenovin-1.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (697)
1260

>  <Formula> (697)
C20H23N3O2S

>  <MolWeight> (697)
369.48052

>  <Item Name> (697)
Tenovin-1

>  <Catalog Number> (697)
S8000

>  <Synonyms> (697)
N/A

>  <Target> (697)
p53

>  <Form> (697)
Free Base

>  <URL> (697)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (697)
380315-80-0

>  <ALogP> (697)
4.287

>  <HBA_Count> (697)
2

>  <HBD_Count> (697)
3

>  <Num_RotatableBonds> (697)
6

>  <Name> (697)
Tenovin-1.cdx

$$$$
Pifithrin-¦Á.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (698)
1261

>  <Formula> (698)
C16H19BrN2OS

>  <MolWeight> (698)
367.30386

>  <Item Name> (698)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Catalog Number> (698)
S2929

>  <Synonyms> (698)
N/A

>  <Target> (698)
p53

>  <Form> (698)
HBr

>  <URL> (698)
http://www.selleckchem.com/products/pifithrin-alpha.html

>  <CAS Number> (698)
63208-82-2

>  <ALogP> (698)
3.993

>  <HBA_Count> (698)
1

>  <HBD_Count> (698)
0

>  <Num_RotatableBonds> (698)
3

>  <Name> (698)
Pifithrin-¦Á.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/05221716292D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   10.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    8.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   12.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    7.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0656    7.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    7.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5946    5.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    5.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6605    7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    6.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    8.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    4.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    4.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    1.2031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (699)
1262

>  <Formula> (699)
C23H30ClN7O6

>  <MolWeight> (699)
535.9806

>  <Item Name> (699)
CGS 21680 HCl

>  <Catalog Number> (699)
S2153

>  <Synonyms> (699)
N/A

>  <Target> (699)
5-alpha Reductase

>  <Form> (699)
Hydrochloride

>  <URL> (699)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (699)
124431-80-7

>  <ALogP> (699)
0.911

>  <HBA_Count> (699)
6

>  <HBD_Count> (699)
5

>  <Num_RotatableBonds> (699)
10

>  <Name> (699)
CGS-21680 hydrochloride.cdx

$$$$
Epiandrosterone.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (700)
1263

>  <Formula> (700)
C19H30O2

>  <MolWeight> (700)
290.4403

>  <Item Name> (700)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (700)
S2832

>  <Synonyms> (700)
N/A

>  <Target> (700)
Estrogen/progestogen Receptor

>  <Form> (700)
Free Base

>  <URL> (700)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (700)
481-29-8

>  <ALogP> (700)
3.588

>  <HBA_Count> (700)
1

>  <HBD_Count> (700)
1

>  <Num_RotatableBonds> (700)
0

>  <Name> (700)
Epiandrosterone.cdx

$$$$
Arecoline hydrobromide.cdx
csChFnd80/05221716292D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (701)
1269

>  <Formula> (701)
C8H14BrNO2

>  <MolWeight> (701)
236.10626

>  <Item Name> (701)
Arecoline HBr

>  <Catalog Number> (701)
S2614

>  <Synonyms> (701)
N/A

>  <Target> (701)
AChR

>  <Form> (701)
HBr

>  <URL> (701)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (701)
300-08-3

>  <ALogP> (701)
1.234

>  <HBA_Count> (701)
2

>  <HBD_Count> (701)
0

>  <Num_RotatableBonds> (701)
2

>  <Name> (701)
Arecoline hydrobromide.cdx

$$$$
AG 18.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  3  0  0  0  0
  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (702)
1270

>  <Formula> (702)
C10H6N2O2

>  <MolWeight> (702)
186.16684

>  <Item Name> (702)
AG 18 (Tyrphostin 23)

>  <Catalog Number> (702)
S8009

>  <Synonyms> (702)
RG-50810

>  <Target> (702)
EGFR

>  <Form> (702)
Free Base

>  <URL> (702)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

>  <CAS Number> (702)
118409-57-7

>  <ALogP> (702)
1.531

>  <HBA_Count> (702)
0

>  <HBD_Count> (702)
2

>  <Num_RotatableBonds> (702)
1

>  <Name> (702)
AG 18.cdx

$$$$
OSI-906.cdx
csChFnd80/05221716292D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    5.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    7.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    9.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    3.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (703)
1271

>  <Formula> (703)
C26H23N5O

>  <MolWeight> (703)
421.49372

>  <Item Name> (703)
OSI-906 (Linsitinib)

>  <Catalog Number> (703)
S1091

>  <Synonyms> (703)
N/A

>  <Target> (703)
IGF-1R

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/OSI-906.html

>  <CAS Number> (703)
867160-71-2

>  <ALogP> (703)
3.757

>  <HBA_Count> (703)
3

>  <HBD_Count> (703)
1

>  <Num_RotatableBonds> (703)
3

>  <Name> (703)
OSI-906.cdx

$$$$
aicar.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (704)
1272

>  <Formula> (704)
C9H14N4O5

>  <MolWeight> (704)
258.23126

>  <Item Name> (704)
AICAR (Acadesine)

>  <Catalog Number> (704)
S1802

>  <Synonyms> (704)
AICAR, AICA-riboside

>  <Target> (704)
AMPK

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (704)
2627-69-2

>  <ALogP> (704)
-2.913

>  <HBA_Count> (704)
3

>  <HBD_Count> (704)
5

>  <Num_RotatableBonds> (704)
3

>  <Name> (704)
aicar.cdx

$$$$

csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 11  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 36 37  1  0  0  0  0
 30 36  1  0  0  0  0
 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (705)
1273

>  <Formula> (705)
C24H22F3N5O5

>  <MolWeight> (705)
517.4571896

>  <Item Name> (705)
CEP-32496

>  <Catalog Number> (705)
S8015

>  <Synonyms> (705)
N/A

>  <Target> (705)
Raf

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/cep-32496.html

>  <CAS Number> (705)
1188910-76-0

>  <ALogP> (705)
5.288

>  <HBA_Count> (705)
8

>  <HBD_Count> (705)
2

>  <Num_RotatableBonds> (705)
8

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/05221716292D

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.4707    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7243    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3490    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7654    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9736    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1819    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1819    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5983    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8065    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9529    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3223    2.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0223    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0855    4.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7654    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  1  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 22 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 19 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
  8 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
M  END
>  <Mol_ID> (706)
1274

>  <Formula> (706)
C40H53N7O5S2

>  <MolWeight> (706)
776.02272

>  <Item Name> (706)
Cobicistat (GS-9350)

>  <Catalog Number> (706)
S2900

>  <Synonyms> (706)
N/A

>  <Target> (706)
P450 (e.g. CYP17)

>  <Form> (706)
Free Base

>  <URL> (706)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

>  <CAS Number> (706)
1004316-88-4

>  <ALogP> (706)
4.765

>  <HBA_Count> (706)
7

>  <HBD_Count> (706)
3

>  <Num_RotatableBonds> (706)
20

>  <Name> (706)
Cobicistat (GS-9350).cdx

$$$$
GW 5074.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3014    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    4.7355    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (707)
1275

>  <Formula> (707)
C15H8Br2INO2

>  <MolWeight> (707)
520.94199

>  <Item Name> (707)
GW5074

>  <Catalog Number> (707)
S2872

>  <Synonyms> (707)
N/A

>  <Target> (707)
Raf

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/gw5074.html

>  <CAS Number> (707)
220904-83-6

>  <ALogP> (707)
4.564

>  <HBA_Count> (707)
1

>  <HBD_Count> (707)
2

>  <Num_RotatableBonds> (707)
1

>  <Name> (707)
GW 5074.cdx

$$$$
GW 9508.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  2  6  1  0  0  0  0
  9  2  1  0  0  0  0
  4  5  1  0  0  0  0
 13  4  1  0  0  0  0
  5  7  2  0  0  0  0
 20  5  1  0  0  0  0
  6 16  1  0  0  0  0
 15  6  2  0  0  0  0
  7 12  1  0  0  0  0
 14  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  2  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (708)
1276

>  <Formula> (708)
C22H21NO3

>  <MolWeight> (708)
347.40704

>  <Item Name> (708)
GW9508

>  <Catalog Number> (708)
S8014

>  <Synonyms> (708)
N/A

>  <Target> (708)
GPR

>  <Form> (708)
Free Base

>  <URL> (708)
http://www.selleckchem.com/products/gw9508.html

>  <CAS Number> (708)
885101-89-3

>  <ALogP> (708)
4.903

>  <HBA_Count> (708)
2

>  <HBD_Count> (708)
1

>  <Num_RotatableBonds> (708)
8

>  <Name> (708)
GW 9508.cdx

$$$$
TAK-438.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.8201    2.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    3.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    5.1626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    4.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    6.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    6.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    8.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    3.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1232    4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9107    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6983    4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1232    2.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3356    4.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734    4.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859    6.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 13  1  0  0  0  0
  4  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
  8 18  1  0  0  0  0
  2  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (709)
1277

>  <Formula> (709)
C21H20FN3O6S

>  <MolWeight> (709)
461.4634032

>  <Item Name> (709)
Vonoprazan Fumarate (TAK-438)

>  <Catalog Number> (709)
S8016

>  <Synonyms> (709)
N/A

>  <Target> (709)
Potassium Channel

>  <Form> (709)
Fumarate

>  <URL> (709)
http://www.selleckchem.com/products/tak-438.html

>  <CAS Number> (709)
1260141-27-2

>  <ALogP> (709)
0.017

>  <HBA_Count> (709)
5

>  <HBD_Count> (709)
1

>  <Num_RotatableBonds> (709)
7

>  <Name> (709)
TAK-438.cdx

$$$$
Pergolide mesylate salt.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    6.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2306    6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    1.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.5839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6674    7.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    6.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    8.3936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0922    7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    9.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   10.4889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    5.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   11.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    7.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    1.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  6  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  1  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (710)
1278

>  <Formula> (710)
C20H30N2O3S2

>  <MolWeight> (710)
410.5938

>  <Item Name> (710)
Pergolide mesylate

>  <Catalog Number> (710)
S4000

>  <Synonyms> (710)
N/A

>  <Target> (710)
Dopamine Receptor

>  <Form> (710)
Mesylate

>  <URL> (710)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (710)
66104-23-2

>  <ALogP> (710)
3.696

>  <HBA_Count> (710)
0

>  <HBD_Count> (710)
1

>  <Num_RotatableBonds> (710)
4

>  <Name> (710)
Pergolide mesylate salt.cdx

$$$$
AP26113.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 15  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 29 32  1  0  0  0  0
 22 26  1  0  0  0  0
  7 19  1  0  0  0  0
  4 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1279

>  <Formula> (711)
C26H34ClN6O2P

>  <MolWeight> (711)
529.013921

>  <Item Name> (711)
ALK-IN-1
ALK-IN-1
ALK-IN-1

>  <Catalog Number> (711)
S7000

>  <Synonyms> (711)
N/A

>  <Target> (711)
ALK

>  <Form> (711)
Free Base

>  <URL> (711)
http://www.selleckchem.com/products/ap26113.html

>  <CAS Number> (711)
1197958-12-5

>  <ALogP> (711)
5.126

>  <HBA_Count> (711)
6

>  <HBD_Count> (711)
2

>  <Num_RotatableBonds> (711)
8

>  <Name> (711)
AP26113.cdx

$$$$
Lu AA21004(vortioxetine).cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1676    0.4165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (712)
1280

>  <Formula> (712)
C18H23BrN2S

>  <MolWeight> (712)
379.35762

>  <Item Name> (712)
Vortioxetine (Lu AA21004) hydrobromide

>  <Catalog Number> (712)
S8021

>  <Synonyms> (712)
N/A

>  <Target> (712)
5-HT Receptor

>  <Form> (712)
Hydrobromide

>  <URL> (712)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

>  <CAS Number> (712)
960203-27-4

>  <ALogP> (712)
4.995

>  <HBA_Count> (712)
0

>  <HBD_Count> (712)
1

>  <Num_RotatableBonds> (712)
3

>  <Name> (712)
Lu AA21004(vortioxetine).cdx

$$$$
GW 0742.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.8097    7.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188    5.1809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    7.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0664    4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3306    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8473    2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9355    1.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    7.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841    5.2871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9779    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.6765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5401    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6721    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2424    2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    3.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6375    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805    7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3733    4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
 13  4  1  0  0  0  0
  5 10  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 30  7  1  0  0  0  0
  8 11  2  0  0  0  0
 27  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  9  2  0  0  0  0
 10 17  1  0  0  0  0
 12 19  2  0  0  0  0
 31 12  1  0  0  0  0
 12 15  1  0  0  0  0
 18 13  1  0  0  0  0
 14 26  1  0  0  0  0
 20 14  2  0  0  0  0
 28 14  1  0  0  0  0
 15 24  2  0  0  0  0
 16 15  1  0  0  0  0
 26 16  1  0  0  0  0
 25 18  1  0  0  0  0
 19 25  1  0  0  0  0
 24 29  1  0  0  0  0
 29 25  2  0  0  0  0
M  END
>  <Mol_ID> (713)
1281

>  <Formula> (713)
C21H17F4NO3S2

>  <MolWeight> (713)
471.4881928

>  <Item Name> (713)
GW0742

>  <Catalog Number> (713)
S8020

>  <Synonyms> (713)
N/A

>  <Target> (713)
PPAR

>  <Form> (713)
Free Base

>  <URL> (713)
http://www.selleckchem.com/products/gw0742.html

>  <CAS Number> (713)
317318-84-6

>  <ALogP> (713)
5.795

>  <HBA_Count> (713)
3

>  <HBD_Count> (713)
0

>  <Num_RotatableBonds> (713)
8

>  <Name> (713)
GW 0742.cdx

$$$$
AZD5363.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.6935    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    9.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    7.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    8.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9938   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   11.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    8.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    9.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    8.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   12.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  2  0  0  0  0
 16 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 19 22  1  0  0  0  0
  9 19  1  0  0  0  0
  4 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
>  <Mol_ID> (714)
1283

>  <Formula> (714)
C21H25ClN6O2

>  <MolWeight> (714)
428.9152

>  <Item Name> (714)
AZD5363

>  <Catalog Number> (714)
S8019

>  <Synonyms> (714)
N/A

>  <Target> (714)
Akt

>  <Form> (714)
Free Base

>  <URL> (714)
http://www.selleckchem.com/products/azd5363.html

>  <CAS Number> (714)
1143532-39-1

>  <ALogP> (714)
1.317

>  <HBA_Count> (714)
3

>  <HBD_Count> (714)
4

>  <Num_RotatableBonds> (714)
6

>  <Name> (714)
AZD5363.cdx

$$$$
AG-1296.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.0660    2.8113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    0.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    4.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9144    2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  2 11  1  0  0  0  0
 17 18  1  0  0  0  0
  8 17  1  0  0  0  0
 19 20  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <Mol_ID> (715)
1284

>  <Formula> (715)
C16H14N2O2

>  <MolWeight> (715)
266.29456

>  <Item Name> (715)
Tyrphostin AG 1296 (AG 1296)

>  <Catalog Number> (715)
S8024

>  <Synonyms> (715)
N/A

>  <Target> (715)
PDGFR

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

>  <CAS Number> (715)
146535-11-7

>  <ALogP> (715)
3.208

>  <HBA_Count> (715)
4

>  <HBD_Count> (715)
0

>  <Num_RotatableBonds> (715)
3

>  <Name> (715)
AG-1296.cdx

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.5786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    0.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    5.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    9.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    7.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    9.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 17 23  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1285

>  <Formula> (716)
C18H20N2O4S

>  <MolWeight> (716)
360.4274

>  <Item Name> (716)
TCS 359

>  <Catalog Number> (716)
S8023

>  <Synonyms> (716)
N/A

>  <Target> (716)
FLT3

>  <Form> (716)
Free Base

>  <URL> (716)
http://www.selleckchem.com/products/tcs-359.html

>  <CAS Number> (716)
301305-73-7

>  <ALogP> (716)
2.753

>  <HBA_Count> (716)
4

>  <HBD_Count> (716)
2

>  <Num_RotatableBonds> (716)
5

>  <Name> (716)
flt-3 inhibitor I(TCS 359).cdx

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/05221716292D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    7.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0181    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2264    7.5633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2264    6.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975    8.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    9.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6428    7.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 38 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (717)
1286

>  <Formula> (717)
C32H30FN3O10

>  <MolWeight> (717)
635.5931032

>  <Item Name> (717)
Cabozantinib malate

>  <Catalog Number> (717)
S4001

>  <Synonyms> (717)
N/A

>  <Target> (717)
VEGFR

>  <Form> (717)
Malate

>  <URL> (717)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (717)
1140909-48-3

>  <ALogP> (717)
3.331

>  <HBA_Count> (717)
8

>  <HBD_Count> (717)
3

>  <Num_RotatableBonds> (717)
11

>  <Name> (717)
Cabozantinib£¨XL-184) malate.cdx

$$$$
PF-04708671.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    4.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    7.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    6.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    9.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    9.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   12.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   12.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6703   10.8589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   12.2670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703    9.4670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3 20  1  0  0  0  0
 19  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18  2  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (718)
1287

>  <Formula> (718)
C19H21F3N6

>  <MolWeight> (718)
390.4054496

>  <Item Name> (718)
PF-4708671

>  <Catalog Number> (718)
S2163

>  <Synonyms> (718)
PF-04708671

>  <Target> (718)
S6 Kinase

>  <Form> (718)
Free Base

>  <URL> (718)
http://www.selleckchem.com/products/pf-4708671.html

>  <CAS Number> (718)
1255517-76-0

>  <ALogP> (718)
3.886

>  <HBA_Count> (718)
3

>  <HBD_Count> (718)
1

>  <Num_RotatableBonds> (718)
5

>  <Name> (718)
PF-04708671.cdx

$$$$
PF-04981517.cdx
csChFnd80/05221716292D

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.0251    5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    3.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    6.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423    3.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    6.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    5.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    7.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692    0.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    1.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    5.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0327    3.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    4.9151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8791    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    4.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3006    5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    5.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    7.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    7.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    6.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9373    6.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8915    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2264    7.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806    5.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3481    6.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 17 15  1  6  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 15  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 12 10  1  0  0  0  0
  6  5  1  0  0  0  0
 27 26  2  0  0  0  0
 19 14  2  0  0  0  0
 21 17  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1288

>  <Formula> (719)
C26H32N8

>  <MolWeight> (719)
456.58588

>  <Item Name> (719)
PF-4981517

>  <Catalog Number> (719)
S2921

>  <Synonyms> (719)
PF-04981517

>  <Target> (719)
P450

>  <Form> (719)
Free Base

>  <URL> (719)
http://www.selleckchem.com/products/pf-4981517.html

>  <CAS Number> (719)
1390637-82-7

>  <ALogP> (719)
4.659

>  <HBA_Count> (719)
4

>  <HBD_Count> (719)
0

>  <Num_RotatableBonds> (719)
4

>  <Name> (719)
PF-04981517.cdx

$$$$
PF-04171426.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9975    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1636    2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6685    1.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512    3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    8.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    8.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7  8  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1290

>  <Formula> (720)
C15H24N4O4

>  <MolWeight> (720)
324.37546

>  <Item Name> (720)
UK 383367

>  <Catalog Number> (720)
S2224

>  <Synonyms> (720)
UK-383367

>  <Target> (720)
Procollagen C Proteinase

>  <Form> (720)
Free Base

>  <URL> (720)
http://www.selleckchem.com/products/uk-383367.html

>  <CAS Number> (720)
348622-88-8

>  <ALogP> (720)
1.731

>  <HBA_Count> (720)
5

>  <HBD_Count> (720)
2

>  <Num_RotatableBonds> (720)
8

>  <Name> (720)
PF-04171426.cdx

$$$$
PF-05208749.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9625    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    7.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    9.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    8.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6346    4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4549    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4432    9.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    7.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2658    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676    3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1510    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    8.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5550    8.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    9.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    1.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    1.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    3.2996    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5  9  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1291

>  <Formula> (721)
C30H35ClN2O3

>  <MolWeight> (721)
507.0635

>  <Item Name> (721)
Bazedoxifene HCl

>  <Catalog Number> (721)
S2128

>  <Synonyms> (721)
PF-05208749 HCl

>  <Target> (721)
Estrogen/progestin receptor

>  <Form> (721)
Hydrochloride

>  <URL> (721)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

>  <CAS Number> (721)
198480-56-7

>  <ALogP> (721)
7.602

>  <HBA_Count> (721)
1

>  <HBD_Count> (721)
2

>  <Num_RotatableBonds> (721)
7

>  <Name> (721)
PF-05208749.cdx

$$$$
PF-06405761.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.7386    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    1.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6340    5.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    1.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.8004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    3.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    4.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (722)
1292

>  <Formula> (722)
C16H17N3O4S

>  <MolWeight> (722)
347.38888

>  <Item Name> (722)
PFI-1(PF-6405761)

>  <Catalog Number> (722)
S1216

>  <Synonyms> (722)
PF-06405761

>  <Target> (722)
Epigenetic Reader Domain

>  <Form> (722)
Free Base

>  <URL> (722)
http://www.selleckchem.com/products/pfl-1.html

>  <CAS Number> (722)
1403764-72-6

>  <ALogP> (722)
1.376

>  <HBA_Count> (722)
4

>  <HBD_Count> (722)
2

>  <Num_RotatableBonds> (722)
4

>  <Name> (722)
PF-06405761.cdx

$$$$
SL327.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (723)
1293

>  <Formula> (723)
C16H12F3N3S

>  <MolWeight> (723)
335.3467896

>  <Item Name> (723)
SL327

>  <Catalog Number> (723)
S1066

>  <Synonyms> (723)
N/A

>  <Target> (723)
MEK

>  <Form> (723)
Free Base

>  <URL> (723)
http://www.selleckchem.com/products/SL327.html

>  <CAS Number> (723)
305350-87-2

>  <ALogP> (723)
3.705

>  <HBA_Count> (723)
0

>  <HBD_Count> (723)
2

>  <Num_RotatableBonds> (723)
4

>  <Name> (723)
SL327.cdx

$$$$
Ampiroxicam.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    5.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    5.9557    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2723    1.0764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    5.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6956    5.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9083    7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    9.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    5.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (724)
1295

>  <Formula> (724)
C20H21N3O7S

>  <MolWeight> (724)
447.46164

>  <Item Name> (724)
Ampiroxicam

>  <Catalog Number> (724)
S4011

>  <Synonyms> (724)
N/A

>  <Target> (724)
COX

>  <Form> (724)
Free Base

>  <URL> (724)
http://www.selleckchem.com/products/ampiroxicam.html

>  <CAS Number> (724)
99464-64-9

>  <ALogP> (724)
1.718

>  <HBA_Count> (724)
8

>  <HBD_Count> (724)
1

>  <Num_RotatableBonds> (724)
8

>  <Name> (724)
Ampiroxicam.cdx

$$$$
Mirabegron.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5822    1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  1  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (725)
1297

>  <Formula> (725)
C21H24N4O2S

>  <MolWeight> (725)
396.50586

>  <Item Name> (725)
Mirabegron (YM178)

>  <Catalog Number> (725)
S4009

>  <Synonyms> (725)
N/A

>  <Target> (725)
Adrenergic Receptor

>  <Form> (725)
Free Base

>  <URL> (725)
http://www.selleckchem.com/products/mirabegron-ym178.html

>  <CAS Number> (725)
223673-61-8

>  <ALogP> (725)
2.26

>  <HBA_Count> (725)
2

>  <HBD_Count> (725)
4

>  <Num_RotatableBonds> (725)
9

>  <Name> (725)
Mirabegron.cdx

$$$$
NSC23766.cdx
csChFnd80/05221716292D

 34 33  0  0  0  0  0  0  0  0999 V2000
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    3.5630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    3.5630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 25 27  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (726)
1298

>  <Formula> (726)
C24H38Cl3N7

>  <MolWeight> (726)
530.96442

>  <Item Name> (726)
NSC 23766

>  <Catalog Number> (726)
S8031

>  <Synonyms> (726)
N/A

>  <Target> (726)
Rac

>  <Form> (726)
HCl

>  <URL> (726)
http://www.selleckchem.com/products/nsc-23766.html

>  <CAS Number> (726)
1177865-17-6

>  <ALogP> (726)
5.477

>  <HBA_Count> (726)
3

>  <HBD_Count> (726)
3

>  <Num_RotatableBonds> (726)
10

>  <Name> (726)
NSC23766.cdx

$$$$
Hyoscyamine (L).cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7011    3.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (727)
1300

>  <Formula> (727)
C17H23NO3

>  <MolWeight> (727)
289.36942

>  <Item Name> (727)
Hyoscyamine (Daturine)

>  <Catalog Number> (727)
S4014

>  <Synonyms> (727)
N/A

>  <Target> (727)
AChR

>  <Form> (727)
Free Base

>  <URL> (727)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

>  <CAS Number> (727)
101-31-5

>  <ALogP> (727)
1.721

>  <HBA_Count> (727)
2

>  <HBD_Count> (727)
1

>  <Num_RotatableBonds> (727)
5

>  <Name> (727)
Hyoscyamine (L).cdx

$$$$
IPI-145.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (728)
1301

>  <Formula> (728)
C22H17ClN6O

>  <MolWeight> (728)
416.86298

>  <Item Name> (728)
Duvelisib (IPI-145, INK1197)

>  <Catalog Number> (728)
S7028

>  <Synonyms> (728)
N/A

>  <Target> (728)
PI3K

>  <Form> (728)
Free Base

>  <URL> (728)
http://www.selleckchem.com/products/ipi-145-ink1197.html

>  <CAS Number> (728)
1201438-56-3

>  <ALogP> (728)
3.648

>  <HBA_Count> (728)
4

>  <HBD_Count> (728)
2

>  <Num_RotatableBonds> (728)
4

>  <Name> (728)
IPI-145.cdx

$$$$
UPF-1069.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
M  END
>  <Mol_ID> (729)
1302

>  <Formula> (729)
C17H13NO3

>  <MolWeight> (729)
279.29002

>  <Item Name> (729)
UPF 1069

>  <Catalog Number> (729)
S8038

>  <Synonyms> (729)
N/A

>  <Target> (729)
PARP

>  <Form> (729)
Free Base

>  <URL> (729)
http://www.selleckchem.com/products/upf-1069.html

>  <CAS Number> (729)
1048371-03-4

>  <ALogP> (729)
1.966

>  <HBA_Count> (729)
3

>  <HBD_Count> (729)
1

>  <Num_RotatableBonds> (729)
4

>  <Name> (729)
UPF-1069.cdx

$$$$
Necrostatin-1.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5925    3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050    3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    5.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    6.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795    3.3453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (730)
1303

>  <Formula> (730)
C13H13N3OS

>  <MolWeight> (730)
259.32682

>  <Item Name> (730)
Necrostatin-1

>  <Catalog Number> (730)
S8037

>  <Synonyms> (730)
N/A

>  <Target> (730)
TNF-alpha

>  <Form> (730)
Free Base

>  <URL> (730)
http://www.selleckchem.com/products/necrostatin-1.html

>  <CAS Number> (730)
4311-88-0

>  <ALogP> (730)
2.472

>  <HBA_Count> (730)
1

>  <HBD_Count> (730)
2

>  <Num_RotatableBonds> (730)
2

>  <Name> (730)
Necrostatin-1.cdx

$$$$
Avanafil.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4898    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    2.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3457    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3490    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    8.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    9.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    8.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539   10.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6224   11.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4898   10.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   11.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   12.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898   12.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2450    9.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    6.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    4.9025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  1  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (731)
1304

>  <Formula> (731)
C23H26ClN7O3

>  <MolWeight> (731)
483.95064

>  <Item Name> (731)
Avanafil

>  <Catalog Number> (731)
S4019

>  <Synonyms> (731)
N/A

>  <Target> (731)
PDE

>  <Form> (731)
Free Base

>  <URL> (731)
http://www.selleckchem.com/products/avanafil.html

>  <CAS Number> (731)
330784-47-9

>  <ALogP> (731)
2.165

>  <HBA_Count> (731)
6

>  <HBD_Count> (731)
3

>  <Num_RotatableBonds> (731)
9

>  <Name> (731)
Avanafil.cdx

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/05221716292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (732)
1305

>  <Formula> (732)
C5H9NO4

>  <MolWeight> (732)
147.12926

>  <Item Name> (732)
NMDA (N-Methyl-D-aspartic acid)

>  <Catalog Number> (732)
S7072

>  <Synonyms> (732)
N/A

>  <Target> (732)
GluR

>  <Form> (732)
Free Base

>  <URL> (732)
http://www.selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

>  <CAS Number> (732)
6384-92-5

>  <ALogP> (732)
-3.574

>  <HBA_Count> (732)
2

>  <HBD_Count> (732)
1

>  <Num_RotatableBonds> (732)
4

>  <Name> (732)
N-Methyl-D-aspartic acid£¨NMDA£©.cdx

$$$$
procaine hydrochloride.cdx
csChFnd80/05221716292D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (733)
1307

>  <Formula> (733)
C13H21ClN2O2

>  <MolWeight> (733)
272.77104

>  <Item Name> (733)
Procaine (Novocaine) HCl

>  <Catalog Number> (733)
S4023

>  <Synonyms> (733)
N/A

>  <Target> (733)
Sodium Channel

>  <Form> (733)
HCl

>  <URL> (733)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

>  <CAS Number> (733)
51-05-8

>  <ALogP> (733)
2.157

>  <HBA_Count> (733)
2

>  <HBD_Count> (733)
1

>  <Num_RotatableBonds> (733)
7

>  <Name> (733)
procaine hydrochloride.cdx

$$$$
Tolcapone.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (734)
1309

>  <Formula> (734)
C14H11NO5

>  <MolWeight> (734)
273.24084

>  <Item Name> (734)
Tolcapone

>  <Catalog Number> (734)
S4021

>  <Synonyms> (734)
N/A

>  <Target> (734)
Transferase

>  <Form> (734)
Free Base

>  <URL> (734)
http://www.selleckchem.com/products/tolcapone.html

>  <CAS Number> (734)
134308-13-7

>  <ALogP> (734)
3.13

>  <HBA_Count> (734)
1

>  <HBD_Count> (734)
2

>  <Num_RotatableBonds> (734)
3

>  <Name> (734)
Tolcapone.cdx

$$$$
JNK-IN-8.cdx
csChFnd80/05221716292D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 24  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 12 29  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 36  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (735)
1310

>  <Formula> (735)
C29H29N7O2

>  <MolWeight> (735)
507.58626

>  <Item Name> (735)
JNK-IN-8

>  <Catalog Number> (735)
S4901

>  <Synonyms> (735)
N/A

>  <Target> (735)
Free Base

>  <Form> (735)
Free Base

>  <URL> (735)
http://www.selleckchem.com/products/jnk-in-8.html

>  <CAS Number> (735)
1410880-22-6

>  <ALogP> (735)
3.997

>  <HBA_Count> (735)
5

>  <HBD_Count> (735)
3

>  <Num_RotatableBonds> (735)
9

>  <Name> (735)
JNK-IN-8.cdx

$$$$
methazolamide.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (736)
1311

>  <Formula> (736)
C5H8N4O3S2

>  <MolWeight> (736)
236.27202

>  <Item Name> (736)
Methazolamide

>  <Catalog Number> (736)
S4039

>  <Synonyms> (736)
N/A

>  <Target> (736)
Carbonic Anhydrase

>  <Form> (736)
Free Base

>  <URL> (736)
http://www.selleckchem.com/products/methazolamide.html

>  <CAS Number> (736)
554-57-4

>  <ALogP> (736)
0.03

>  <HBA_Count> (736)
5

>  <HBD_Count> (736)
1

>  <Num_RotatableBonds> (736)
1

>  <Name> (736)
methazolamide.cdx

$$$$
QNZ.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (737)
1312

>  <Formula> (737)
C22H20N4O

>  <MolWeight> (737)
356.4204

>  <Item Name> (737)
QNZ (EVP4593)

>  <Catalog Number> (737)
S4902

>  <Synonyms> (737)
N/A

>  <Target> (737)
NF-¦ÊB

>  <Form> (737)
Free Base

>  <URL> (737)
http://www.selleckchem.com/products/qnz-evp4593.html

>  <CAS Number> (737)
545380-34-5

>  <ALogP> (737)
4.454

>  <HBA_Count> (737)
3

>  <HBD_Count> (737)
2

>  <Num_RotatableBonds> (737)
6

>  <Name> (737)
QNZ.cdx

$$$$
SC-514.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6891    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    3.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.8787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (738)
1313

>  <Formula> (738)
C9H8N2OS2

>  <MolWeight> (738)
224.30262

>  <Item Name> (738)
SC-514

>  <Catalog Number> (738)
S4907

>  <Synonyms> (738)
N/A

>  <Target> (738)
I¦ÊB/IKK

>  <Form> (738)
Free Base

>  <URL> (738)
http://www.selleckchem.com/products/sc-514.html

>  <CAS Number> (738)
354812-17-2

>  <ALogP> (738)
1.51

>  <HBA_Count> (738)
1

>  <HBD_Count> (738)
2

>  <Num_RotatableBonds> (738)
2

>  <Name> (738)
SC-514.cdx

$$$$
SN-38.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (739)
1314

>  <Formula> (739)
C22H20N2O5

>  <MolWeight> (739)
392.4046

>  <Item Name> (739)
SN-38

>  <Catalog Number> (739)
S4908

>  <Synonyms> (739)
N/A

>  <Target> (739)
Topoisomerase

>  <Form> (739)
Free Base

>  <URL> (739)
http://www.selleckchem.com/products/sn-38.html

>  <CAS Number> (739)
86639-52-3

>  <ALogP> (739)
2.446

>  <HBA_Count> (739)
4

>  <HBD_Count> (739)
1

>  <Num_RotatableBonds> (739)
2

>  <Name> (739)
SN-38.cdx

$$$$
Nabumetone.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (740)
1316

>  <Formula> (740)
C15H16O2

>  <MolWeight> (740)
228.28634

>  <Item Name> (740)
Nabumetone

>  <Catalog Number> (740)
S4051

>  <Synonyms> (740)
Arthaxan, Relafen

>  <Target> (740)
COX

>  <Form> (740)
Free Base

>  <URL> (740)
http://www.selleckchem.com/products/nabumetone.html

>  <CAS Number> (740)
42924-53-8

>  <ALogP> (740)
2.943

>  <HBA_Count> (740)
2

>  <HBD_Count> (740)
0

>  <Num_RotatableBonds> (740)
4

>  <Name> (740)
Nabumetone.cdx

$$$$
ABT-199.cdx
csChFnd80/05221716292D

 61 68  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   10.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   13.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   16.7733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   17.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   17.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   18.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   17.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   19.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   20.9660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0496   21.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   21.6660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6826   19.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   17.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   14.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
 43 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 43  1  0  0  0  0
 49 51  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (741)
1318

>  <Formula> (741)
C45H50ClN7O7S

>  <MolWeight> (741)
868.4392

>  <Item Name> (741)
Venetoclax (ABT-199, GDC-0199)

>  <Catalog Number> (741)
S8048

>  <Synonyms> (741)
N/A

>  <Target> (741)
Bcl-2

>  <Form> (741)
Free Base

>  <URL> (741)
http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (741)
1257044-40-8

>  <ALogP> (741)
7.94

>  <HBA_Count> (741)
6

>  <HBD_Count> (741)
3

>  <Num_RotatableBonds> (741)
13

>  <Name> (741)
ABT-199.cdx

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/05221716292D

 33 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    3.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
  1 31  1  1  0  0  0
  2 32  1  1  0  0  0
  6 33  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
>  <Mol_ID> (742)
1320

>  <Formula> (742)
C26H21N3O3

>  <MolWeight> (742)
423.46324

>  <Item Name> (742)
IWR-1-endo

>  <Catalog Number> (742)
S7086

>  <Synonyms> (742)
IWR-1

>  <Target> (742)
Wnt/beta-catenin

>  <Form> (742)
Free Base

>  <URL> (742)
http://www.selleckchem.com/products/iwr-1-endo.html

>  <CAS Number> (742)
1127442-82-3

>  <ALogP> (742)
3.075

>  <HBA_Count> (742)
4

>  <HBD_Count> (742)
1

>  <Num_RotatableBonds> (742)
3

>  <Name> (742)
IWR-1(endo-IWR 1).cdx

$$$$
EPZ-5676.cdx
csChFnd80/05221716292D

 41 46  0  0  0  0  0  0  0  0999 V2000
    7.5871    5.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    5.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    5.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272    5.5096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7199    4.2414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1093    4.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3753    5.7878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1502    6.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6393    6.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    3.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0619    3.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8644    5.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2944    7.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051    7.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5199    3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5429    4.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2267    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2463    7.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    3.6215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4476    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    1.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3602    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    2.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    0.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    4.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    6.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    7.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  1  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  CFW  24 BOND_GSTEREO 5
M  CFW  29 BOND_GSTEREO 5
M  END
>  <Mol_ID> (743)
1321

>  <Formula> (743)
C30H42N8O3

>  <MolWeight> (743)
562.70628

>  <Item Name> (743)
EPZ-5676

>  <Catalog Number> (743)
S7062

>  <Synonyms> (743)
N/A

>  <Target> (743)
Methyltransferase

>  <Form> (743)
Free Base

>  <URL> (743)
http://www.selleckchem.com/products/epz-5676.html

>  <CAS Number> (743)
1380288-87-8

>  <ALogP> (743)
3.567

>  <HBA_Count> (743)
5

>  <HBD_Count> (743)
4

>  <Num_RotatableBonds> (743)
9

>  <Name> (743)
EPZ-5676.cdx

$$$$
Apremilast (CC-10004).cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    4.8879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    7.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    4.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8784    6.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    3.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711    3.6796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    6.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9784    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    8.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784    8.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    9.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3711    9.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    7.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 17  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (744)
1322

>  <Formula> (744)
C22H24N2O7S

>  <MolWeight> (744)
460.50016

>  <Item Name> (744)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Catalog Number> (744)
S8034

>  <Synonyms> (744)
N/A

>  <Target> (744)
PDE

>  <Form> (744)
Free Base

>  <URL> (744)
http://www.selleckchem.com/products/apremilast-cc-10004.html

>  <CAS Number> (744)
608141-41-9

>  <ALogP> (744)
1.509

>  <HBA_Count> (744)
7

>  <HBD_Count> (744)
1

>  <Num_RotatableBonds> (744)
8

>  <Name> (744)
Apremilast (CC-10004).cdx

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/05221716292D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.6483    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7147    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3520    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9693    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    2.1053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9268    2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  1  0  0  0
  9 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  5 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (745)
1323

>  <Formula> (745)
C25H32N4O7S

>  <MolWeight> (745)
532.60918

>  <Item Name> (745)
Oprozomib (ONX 0912)

>  <Catalog Number> (745)
S7049

>  <Synonyms> (745)
N/A

>  <Target> (745)
Proteasome

>  <Form> (745)
Free Base

>  <URL> (745)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (745)
935888-69-0

>  <ALogP> (745)
-0.202

>  <HBA_Count> (745)
8

>  <HBD_Count> (745)
3

>  <Num_RotatableBonds> (745)
14

>  <Name> (745)
Oprozomib (ONX 0912).cdx

$$$$
VX661.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.0505   14.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   13.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833   12.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   13.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   14.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   15.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   16.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   16.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   17.3232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   17.9839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   10.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   11.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478   12.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   10.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    8.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    8.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    6.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    5.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    5.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    9.2936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    4.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0477    4.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    6.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  6  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (746)
1324

>  <Formula> (746)
C26H27F3N2O6

>  <MolWeight> (746)
520.4975896

>  <Item Name> (746)
VX-661

>  <Catalog Number> (746)
S7059

>  <Synonyms> (746)
N/A

>  <Target> (746)
CFTR

>  <Form> (746)
Free Base

>  <URL> (746)
http://www.selleckchem.com/products/vx-661.html

>  <CAS Number> (746)
1152311-62-0

>  <ALogP> (746)
5.215

>  <HBA_Count> (746)
3

>  <HBD_Count> (746)
4

>  <Num_RotatableBonds> (746)
8

>  <Name> (746)
VX661.cdx

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (747)
1330

>  <Formula> (747)
C23H27ClO7

>  <MolWeight> (747)
450.90928

>  <Item Name> (747)
Empagliflozin (BI10773)

>  <Catalog Number> (747)
S8022

>  <Synonyms> (747)
N/A

>  <Target> (747)
SGLT

>  <Form> (747)
Free Base

>  <URL> (747)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (747)
864070-44-0

>  <ALogP> (747)
1.839

>  <HBA_Count> (747)
3

>  <HBD_Count> (747)
4

>  <Num_RotatableBonds> (747)
6

>  <Name> (747)
Empagliflozin (BI10773).cdx

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (748)
1334

>  <Formula> (748)
C13H17ClN2

>  <MolWeight> (748)
236.74048

>  <Item Name> (748)
Tetrahydrozoline HCl

>  <Catalog Number> (748)
S4043

>  <Synonyms> (748)
N/A

>  <Target> (748)
Adrenergic Receptor

>  <Form> (748)
hydrochloride

>  <URL> (748)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (748)
522-48-5

>  <ALogP> (748)
2.567

>  <HBA_Count> (748)
1

>  <HBD_Count> (748)
1

>  <Num_RotatableBonds> (748)
1

>  <Name> (748)
Tetrahydrozoline hydrochloride.cdx

$$$$
Dibucaine HCL.cdx
csChFnd80/05221716292D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (749)
1336

>  <Formula> (749)
C20H30ClN3O2

>  <MolWeight> (749)
379.9241

>  <Item Name> (749)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (749)
S4038

>  <Synonyms> (749)
N/A

>  <Target> (749)
Sodium Channel

>  <Form> (749)
hydrochloride

>  <URL> (749)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (749)
61-12-1

>  <ALogP> (749)
4.294

>  <HBA_Count> (749)
3

>  <HBD_Count> (749)
1

>  <Num_RotatableBonds> (749)
10

>  <Name> (749)
Dibucaine HCL.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (750)
1337

>  <Formula> (750)
C21H27NO4S

>  <MolWeight> (750)
389.50838

>  <Item Name> (750)
Diphemanil Methylsulfate

>  <Catalog Number> (750)
S4034

>  <Synonyms> (750)
N/A

>  <Target> (750)
AChR

>  <Form> (750)
Methylsulfate

>  <URL> (750)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (750)
62-97-5

>  <ALogP> (750)
0.038

>  <HBA_Count> (750)
1

>  <HBD_Count> (750)
0

>  <Num_RotatableBonds> (750)
3

>  <Name> (750)
Diphemanil methylsulfate.cdx

$$$$
(+)-JQ1.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    9.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    8.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375    7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (751)
1340

>  <Formula> (751)
C23H25ClN4O2S

>  <MolWeight> (751)
456.9882

>  <Item Name> (751)
(+)-JQ1

>  <Catalog Number> (751)
S7110

>  <Synonyms> (751)
N/A

>  <Target> (751)
BET

>  <Form> (751)
Free Base

>  <URL> (751)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (751)
1268524-70-4

>  <ALogP> (751)
4.953

>  <HBA_Count> (751)
5

>  <HBD_Count> (751)
0

>  <Num_RotatableBonds> (751)
5

>  <Name> (751)
(+)-JQ1.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (752)
1341

>  <Formula> (752)
C16H25NO2

>  <MolWeight> (752)
263.3752

>  <Item Name> (752)
Desvenlafaxine

>  <Catalog Number> (752)
S4113

>  <Synonyms> (752)
O-desmethylvenlafaxine

>  <Target> (752)
5-HT Receptor

>  <Form> (752)
Free Base

>  <URL> (752)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (752)
93413-62-8

>  <ALogP> (752)
2.796

>  <HBA_Count> (752)
0

>  <HBD_Count> (752)
1

>  <Num_RotatableBonds> (752)
4

>  <Name> (752)
Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/05221716292D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    7.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   10.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    9.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    8.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (753)
1342

>  <Formula> (753)
C20H31NO6

>  <MolWeight> (753)
381.46324

>  <Item Name> (753)
Desvenlafaxine Succinate

>  <Catalog Number> (753)
S4112

>  <Synonyms> (753)
N/A

>  <Target> (753)
5-HT Receptor

>  <Form> (753)
Succinate

>  <URL> (753)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (753)
386750-22-7

>  <ALogP> (753)
-0.598

>  <HBA_Count> (753)
2

>  <HBD_Count> (753)
1

>  <Num_RotatableBonds> (753)
7

>  <Name> (753)
Desvenlafaxine succinate.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/05221716292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (754)
1344

>  <Formula> (754)
C25H28O3

>  <MolWeight> (754)
376.48802

>  <Item Name> (754)
Estradiol Benzoate

>  <Catalog Number> (754)
S4110

>  <Synonyms> (754)
N/A

>  <Target> (754)
Estrogen/progestogen Receptor

>  <Form> (754)
Free Base

>  <URL> (754)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (754)
50-50-0

>  <ALogP> (754)
5.512

>  <HBA_Count> (754)
2

>  <HBD_Count> (754)
1

>  <Num_RotatableBonds> (754)
3

>  <Name> (754)
Estradiol benzoate.cdx

$$$$
lorcaserin hydrochloride.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    0.9865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1083    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    3.5061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.6545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  1  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (755)
1345

>  <Formula> (755)
C11H15Cl2N

>  <MolWeight> (755)
232.1495

>  <Item Name> (755)
Lorcaserin HCl

>  <Catalog Number> (755)
S4109

>  <Synonyms> (755)
APD-356

>  <Target> (755)
5-HT Receptor

>  <Form> (755)
Hydrochloride

>  <URL> (755)
http://www.selleckchem.com/products/lorcaserin-hcl.html

>  <CAS Number> (755)
846589-98-8

>  <ALogP> (755)
3.129

>  <HBA_Count> (755)
0

>  <HBD_Count> (755)
1

>  <Num_RotatableBonds> (755)
0

>  <Name> (755)
lorcaserin hydrochloride.cdx

$$$$
GSK J4 HCL.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    6.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    8.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795    7.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705    8.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    8.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    9.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    9.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    3.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  3  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (756)
1346

>  <Formula> (756)
C24H28ClN5O2

>  <MolWeight> (756)
453.96442

>  <Item Name> (756)
GSK J4 HCl

>  <Catalog Number> (756)
S7070

>  <Synonyms> (756)
N/A

>  <Target> (756)
Histone Demethylase

>  <Form> (756)
Hydrochloride

>  <URL> (756)
http://www.selleckchem.com/products/gsk-j4-hcl.html

>  <CAS Number> (756)
1373423-53-0(free base)

>  <ALogP> (756)
4.663

>  <HBA_Count> (756)
5

>  <HBD_Count> (756)
1

>  <Num_RotatableBonds> (756)
8

>  <Name> (756)
GSK J4 HCL.cdx

$$$$
STATTIC.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (757)
1347

>  <Formula> (757)
C8H5NO4S

>  <MolWeight> (757)
211.1946

>  <Item Name> (757)
Stattic

>  <Catalog Number> (757)
S7024

>  <Synonyms> (757)
N/A

>  <Target> (757)
STAT

>  <Form> (757)
Free Base

>  <URL> (757)
http://www.selleckchem.com/products/stattic.html

>  <CAS Number> (757)
19983-44-9

>  <ALogP> (757)
0.939

>  <HBA_Count> (757)
2

>  <HBD_Count> (757)
0

>  <Num_RotatableBonds> (757)
1

>  <Name> (757)
STATTIC.cdx

$$$$
Tariquidar.cdx
csChFnd80/05221716292D

 48 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 38  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (758)
1348

>  <Formula> (758)
C38H38N4O6

>  <MolWeight> (758)
646.73152

>  <Item Name> (758)
Tariquidar

>  <Catalog Number> (758)
S8028

>  <Synonyms> (758)
N/A

>  <Target> (758)
P-gp

>  <Form> (758)
Free Base

>  <URL> (758)
http://www.selleckchem.com/products/tariquidar.html

>  <CAS Number> (758)
206873-63-4

>  <ALogP> (758)
5.573

>  <HBA_Count> (758)
7

>  <HBD_Count> (758)
2

>  <Num_RotatableBonds> (758)
11

>  <Name> (758)
Tariquidar.cdx

$$$$
WY 14643.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0332    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    7.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (759)
1349

>  <Formula> (759)
C14H14ClN3O2S

>  <MolWeight> (759)
323.79786

>  <Item Name> (759)
WY 14643 (Pirinixic Acid)

>  <Catalog Number> (759)
S8029

>  <Synonyms> (759)
N/A

>  <Target> (759)
PPAR

>  <Form> (759)
Free Base

>  <URL> (759)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

>  <CAS Number> (759)
50892-23-4

>  <ALogP> (759)
4.53

>  <HBA_Count> (759)
3

>  <HBD_Count> (759)
1

>  <Num_RotatableBonds> (759)
5

>  <Name> (759)
WY 14643.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (760)
1350

>  <Formula> (760)
C20H21N3O2

>  <MolWeight> (760)
335.39964

>  <Item Name> (760)
Tubastatin A

>  <Catalog Number> (760)
S8049

>  <Synonyms> (760)
N/A

>  <Target> (760)
HDAC

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleckchem.com/products/tubastatin-a.html

>  <CAS Number> (760)
1252003-15-8

>  <ALogP> (760)
3.081

>  <HBA_Count> (760)
1

>  <HBD_Count> (760)
1

>  <Num_RotatableBonds> (760)
3

>  <Name> (760)
Tubastatin A hydrochloride.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/05221716292D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (761)
1351

>  <Formula> (761)
C7H6NNaO3

>  <MolWeight> (761)
175.11721

>  <Item Name> (761)
Sodium 4-Aminosalicylate

>  <Catalog Number> (761)
S4073

>  <Synonyms> (761)
PAS Sodium

>  <Target> (761)
NF-¦ÊB

>  <Form> (761)
Sodium Salt

>  <URL> (761)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

>  <CAS Number> (761)
133-10-8

>  <ALogP> (761)
-1.003

>  <HBA_Count> (761)
0

>  <HBD_Count> (761)
2

>  <Num_RotatableBonds> (761)
1

>  <Name> (761)
Aminosalicylate sodium.cdx

$$$$

csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (762)
1352

>  <Formula> (762)
C16H14N2O3S

>  <MolWeight> (762)
314.35896

>  <Item Name> (762)
Valdecoxib

>  <Catalog Number> (762)
S4049

>  <Synonyms> (762)
SC-65872, YM-974

>  <Target> (762)
COX

>  <Form> (762)
Free Base

>  <URL> (762)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (762)
181695-72-7

>  <ALogP> (762)
2.6

>  <HBA_Count> (762)
4

>  <HBD_Count> (762)
1

>  <Num_RotatableBonds> (762)
3

$$$$
Decamethonium bromide.cdx
csChFnd80/05221716292D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (763)
1355

>  <Formula> (763)
C16H38Br2N2

>  <MolWeight> (763)
418.29432

>  <Item Name> (763)
Decamethonium Bromide

>  <Catalog Number> (763)
S4072

>  <Synonyms> (763)
Syncurine

>  <Target> (763)
AChR

>  <Form> (763)
Bromide

>  <URL> (763)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (763)
541-22-0

>  <ALogP> (763)
-3.707

>  <HBA_Count> (763)
0

>  <HBD_Count> (763)
0

>  <Num_RotatableBonds> (763)
11

>  <Name> (763)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (764)
1356

>  <Formula> (764)
C26H36O3

>  <MolWeight> (764)
396.56224

>  <Item Name> (764)
Estradiol Cypionate

>  <Catalog Number> (764)
S4046

>  <Synonyms> (764)
N/A

>  <Target> (764)
Estrogen/progestogen Receptor

>  <Form> (764)
Free Base

>  <URL> (764)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (764)
313-06-4

>  <ALogP> (764)
6.589

>  <HBA_Count> (764)
2

>  <HBD_Count> (764)
1

>  <Num_RotatableBonds> (764)
5

>  <Name> (764)
Estradiol cypionate.cdx

$$$$
Mefenamic acid.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (765)
1359

>  <Formula> (765)
C15H15NO2

>  <MolWeight> (765)
241.2851

>  <Item Name> (765)
Mefenamic Acid

>  <Catalog Number> (765)
S4078

>  <Synonyms> (765)
N/A

>  <Target> (765)
COX

>  <Form> (765)
Free Base

>  <URL> (765)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (765)
61-68-7

>  <ALogP> (765)
3.982

>  <HBA_Count> (765)
1

>  <HBD_Count> (765)
1

>  <Num_RotatableBonds> (765)
3

>  <Name> (765)
Mefenamic acid.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/05221716292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (766)
1361

>  <Formula> (766)
C16H22ClNO2

>  <MolWeight> (766)
295.80438

>  <Item Name> (766)
Propranolol HCl

>  <Catalog Number> (766)
S4076

>  <Synonyms> (766)
N/A

>  <Target> (766)
Adrenergic Receptor

>  <Form> (766)
Hydrochloride

>  <URL> (766)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (766)
318-98-9

>  <ALogP> (766)
2.922

>  <HBA_Count> (766)
1

>  <HBD_Count> (766)
2

>  <Num_RotatableBonds> (766)
6

>  <Name> (766)
Propranolol HCl.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (767)
1364

>  <Formula> (767)
C22H23FN2O5

>  <MolWeight> (767)
414.4268232

>  <Item Name> (767)
Escitalopram Oxalate

>  <Catalog Number> (767)
S4064

>  <Synonyms> (767)
S-(+)-Citalopram Oxalate

>  <Target> (767)
5-HT Receptor

>  <Form> (767)
Oxalate

>  <URL> (767)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (767)
219861-08-2

>  <ALogP> (767)
0.257

>  <HBA_Count> (767)
3

>  <HBD_Count> (767)
0

>  <Num_RotatableBonds> (767)
6

>  <Name> (767)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/05221716292D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (768)
1365

>  <Formula> (768)
C10H12Cl2N4O2

>  <MolWeight> (768)
291.13388

>  <Item Name> (768)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (768)
S4065

>  <Synonyms> (768)
N/A

>  <Target> (768)
Adrenergic Receptor

>  <Form> (768)
Acetate

>  <URL> (768)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (768)
23256-50-0

>  <ALogP> (768)
1.987

>  <HBA_Count> (768)
2

>  <HBD_Count> (768)
2

>  <Num_RotatableBonds> (768)
3

>  <Name> (768)
Guanabenz acetate.cdx

$$$$
GW2580.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (769)
1366

>  <Formula> (769)
C20H22N4O3

>  <MolWeight> (769)
366.41368

>  <Item Name> (769)
GW2580

>  <Catalog Number> (769)
S8042

>  <Synonyms> (769)
N/A

>  <Target> (769)
CSF-1R

>  <Form> (769)
Free Base

>  <URL> (769)
http://www.selleckchem.com/products/gw2580.html

>  <CAS Number> (769)
870483-87-7

>  <ALogP> (769)
3.127

>  <HBA_Count> (769)
5

>  <HBD_Count> (769)
2

>  <Num_RotatableBonds> (769)
7

>  <Name> (769)
GW2580.cdx

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/05221716292D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (770)
1368

>  <Formula> (770)
C8H9N2NaO3S

>  <MolWeight> (770)
236.22343

>  <Item Name> (770)
Sulfacetamide Sodium

>  <Catalog Number> (770)
S4081

>  <Synonyms> (770)
N/A

>  <Target> (770)
Autophagy

>  <Form> (770)
Sodium Salt

>  <URL> (770)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (770)
127-56-0

>  <ALogP> (770)
-0.118

>  <HBA_Count> (770)
3

>  <HBD_Count> (770)
1

>  <Num_RotatableBonds> (770)
2

>  <Name> (770)
OCUSULF-10 (sulfacetamide sodium).cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (771)
1370

>  <Formula> (771)
C12H11N7

>  <MolWeight> (771)
253.26264

>  <Item Name> (771)
Triamterene

>  <Catalog Number> (771)
S4080

>  <Synonyms> (771)
N/A

>  <Target> (771)
Sodium Channel

>  <Form> (771)
Free Base

>  <URL> (771)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (771)
396-01-0

>  <ALogP> (771)
1.017

>  <HBA_Count> (771)
4

>  <HBD_Count> (771)
3

>  <Num_RotatableBonds> (771)
1

>  <Name> (771)
DYRENIUM (triamterene).cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (772)
1376

>  <Formula> (772)
C26H30BrNO4S2

>  <MolWeight> (772)
564.5547

>  <Item Name> (772)
Aclidinium Bromide

>  <Catalog Number> (772)
S4031

>  <Synonyms> (772)
N/A

>  <Target> (772)
AChR

>  <Form> (772)
quaternary-N bromide salt

>  <URL> (772)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (772)
320345-99-1

>  <ALogP> (772)
0.979

>  <HBA_Count> (772)
3

>  <HBD_Count> (772)
0

>  <Num_RotatableBonds> (772)
10

>  <Name> (772)
Aclidinium bromide.cdx

$$$$
Butein.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (773)
1377

>  <Formula> (773)
C15H12O5

>  <MolWeight> (773)
272.25278

>  <Item Name> (773)
Butein

>  <Catalog Number> (773)
S8036

>  <Synonyms> (773)
N/A

>  <Target> (773)
EGFR

>  <Form> (773)
Free Base

>  <URL> (773)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (773)
487-52-5

>  <ALogP> (773)
2.734

>  <HBA_Count> (773)
1

>  <HBD_Count> (773)
4

>  <Num_RotatableBonds> (773)
3

>  <Name> (773)
Butein.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/05221716292D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (774)
1379

>  <Formula> (774)
C5H11Cl2N3

>  <MolWeight> (774)
184.06694

>  <Item Name> (774)
Histamine 2HCl

>  <Catalog Number> (774)
S4118

>  <Synonyms> (774)
N/A

>  <Target> (774)
Histamine Receptor

>  <Form> (774)
Dihydrochloride

>  <URL> (774)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (774)
56-92-8

>  <ALogP> (774)
0.05

>  <HBA_Count> (774)
1

>  <HBD_Count> (774)
2

>  <Num_RotatableBonds> (774)
2

>  <Name> (774)
Histamine dihydrochloride.cdx

$$$$
Levodropropizine.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (775)
1380

>  <Formula> (775)
C13H20N2O2

>  <MolWeight> (775)
236.3101

>  <Item Name> (775)
Levodropropizine

>  <Catalog Number> (775)
S4131

>  <Synonyms> (775)
N/A

>  <Target> (775)
Histamine Receptor

>  <Form> (775)
Free Base

>  <URL> (775)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (775)
99291-25-5

>  <ALogP> (775)
0.899

>  <HBA_Count> (775)
0

>  <HBD_Count> (775)
2

>  <Num_RotatableBonds> (775)
4

>  <Name> (775)
Levodropropizine.cdx

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/05221716292D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (776)
1381

>  <Formula> (776)
C18H28FN3O8S

>  <MolWeight> (776)
465.4936232

>  <Item Name> (776)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (776)
S4119

>  <Synonyms> (776)
N/A

>  <Target> (776)
Topoisomerase

>  <Form> (776)
Mesylate Dihydrate

>  <URL> (776)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (776)
149676-40-4

>  <ALogP> (776)
-2.033

>  <HBA_Count> (776)
2

>  <HBD_Count> (776)
0

>  <Num_RotatableBonds> (776)
3

>  <Name> (776)
Pefloxacin mesylate dihydrate.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (777)
1382

>  <Formula> (777)
C10H11NaO2

>  <MolWeight> (777)
186.18291

>  <Item Name> (777)
Sodium Phenylbutyrate

>  <Catalog Number> (777)
S4125

>  <Synonyms> (777)
N/A

>  <Target> (777)
HDAC

>  <Form> (777)
Sodium Salt

>  <URL> (777)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (777)
1716-12-7

>  <ALogP> (777)
2.497

>  <HBA_Count> (777)
2

>  <HBD_Count> (777)
0

>  <Num_RotatableBonds> (777)
5

>  <Name> (777)
sodium phenylbutyrate.cdx

$$$$
Zebularine.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (778)
1390

>  <Formula> (778)
C9H12N2O5

>  <MolWeight> (778)
228.20198

>  <Item Name> (778)
Zebularine

>  <Catalog Number> (778)
S7113

>  <Synonyms> (778)
N/A

>  <Target> (778)
DNA Methyltransferase

>  <Form> (778)
Free Base

>  <URL> (778)
https://www.selleckchem.com/products/zebularine.html

>  <CAS Number> (778)
3690-10-6

>  <ALogP> (778)
-1.747

>  <HBA_Count> (778)
3

>  <HBD_Count> (778)
3

>  <Num_RotatableBonds> (778)
2

>  <Name> (778)
Zebularine.cdx

$$$$
(-)-Blebbistatin.cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    7.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (779)
1392

>  <Formula> (779)
C18H16N2O2

>  <MolWeight> (779)
292.33184

>  <Item Name> (779)
(-)-Blebbistatin

>  <Catalog Number> (779)
S7099

>  <Synonyms> (779)
N/A

>  <Target> (779)
ATPase

>  <Form> (779)
Free Base

>  <URL> (779)
https://www.selleckchem.com/products/blebbistatin.html

>  <CAS Number> (779)
856925-71-8

>  <ALogP> (779)
2.426

>  <HBA_Count> (779)
2

>  <HBD_Count> (779)
0

>  <Num_RotatableBonds> (779)
1

>  <Name> (779)
(-)-Blebbistatin.cdx

$$$$
GDC-0349.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.4141   11.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   11.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    8.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    6.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5644    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  6  0  0  0
 15 27  1  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 32 33  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
>  <Mol_ID> (780)
1393

>  <Formula> (780)
C24H32N6O3

>  <MolWeight> (780)
452.54928

>  <Item Name> (780)
GDC-0349

>  <Catalog Number> (780)
S8040

>  <Synonyms> (780)
RG7603

>  <Target> (780)
mTOR

>  <Form> (780)
Free Base

>  <URL> (780)
https://www.selleckchem.com/products/gdc-0349.html

>  <CAS Number> (780)
1207360-89-1

>  <ALogP> (780)
1.982

>  <HBA_Count> (780)
5

>  <HBD_Count> (780)
2

>  <Num_RotatableBonds> (780)
5

>  <Name> (780)
GDC-0349.cdx

$$$$
AZD 2461.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (781)
1394

>  <Formula> (781)
C22H22FN3O3

>  <MolWeight> (781)
395.4267832

>  <Item Name> (781)
AZD2461

>  <Catalog Number> (781)
S7029

>  <Synonyms> (781)
N/A

>  <Target> (781)
PARP

>  <Form> (781)
Free Base

>  <URL> (781)
https://www.selleckchem.com/products/azd2461.html

>  <CAS Number> (781)
1174043-16-3

>  <ALogP> (781)
1.993

>  <HBA_Count> (781)
4

>  <HBD_Count> (781)
1

>  <Num_RotatableBonds> (781)
4

>  <Name> (781)
AZD 2461.cdx

$$$$
Embelin.cdx
csChFnd80/05221716292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (782)
1395

>  <Formula> (782)
C17H26O4

>  <MolWeight> (782)
294.38594

>  <Item Name> (782)
Embelin

>  <Catalog Number> (782)
S7025

>  <Synonyms> (782)
Embelic Acid

>  <Target> (782)
IAP

>  <Form> (782)
Free Base

>  <URL> (782)
https://www.selleckchem.com/products/embelin.html

>  <CAS Number> (782)
550-24-3

>  <ALogP> (782)
4.62

>  <HBA_Count> (782)
2

>  <HBD_Count> (782)
2

>  <Num_RotatableBonds> (782)
10

>  <Name> (782)
Embelin.cdx

$$$$
KY02111.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (783)
1396

>  <Formula> (783)
C18H17ClN2O3S

>  <MolWeight> (783)
376.85718

>  <Item Name> (783)
KY02111

>  <Catalog Number> (783)
S7096

>  <Synonyms> (783)
N/A

>  <Target> (783)
Wnt/beta-catenin

>  <Form> (783)
Free Base

>  <URL> (783)
https://www.selleckchem.com/products/ky02111.html

>  <CAS Number> (783)
1118807-13-8

>  <ALogP> (783)
4.362

>  <HBA_Count> (783)
4

>  <HBD_Count> (783)
1

>  <Num_RotatableBonds> (783)
6

>  <Name> (783)
KY02111.cdx

$$$$
IPA-3.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (784)
1397

>  <Formula> (784)
C20H14O2S2

>  <MolWeight> (784)
350.45396

>  <Item Name> (784)
IPA-3

>  <Catalog Number> (784)
S7093

>  <Synonyms> (784)
N/A

>  <Target> (784)
PAK

>  <Form> (784)
Free Base

>  <URL> (784)
https://www.selleckchem.com/products/ipa-3.html

>  <CAS Number> (784)
42521-82-4

>  <ALogP> (784)
5.871

>  <HBA_Count> (784)
0

>  <HBD_Count> (784)
2

>  <Num_RotatableBonds> (784)
3

>  <Name> (784)
IPA-3.cdx

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (785)
1398

>  <Formula> (785)
C18H18N2O4

>  <MolWeight> (785)
326.34652

>  <Item Name> (785)
Scriptaid

>  <Catalog Number> (785)
S8043

>  <Synonyms> (785)
Scriptide, GCK 1026

>  <Target> (785)
HDAC

>  <Form> (785)
Free Base

>  <URL> (785)
https://www.selleckchem.com/products/scriptaid.html

>  <CAS Number> (785)
287383-59-9

>  <ALogP> (785)
2.119

>  <HBA_Count> (785)
3

>  <HBD_Count> (785)
1

>  <Num_RotatableBonds> (785)
6

>  <Name> (785)
Scriptaid (GCK 1026).cdx

$$$$
PP2.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (786)
1399

>  <Formula> (786)
C15H16ClN5

>  <MolWeight> (786)
301.77404

>  <Item Name> (786)
PP2

>  <Catalog Number> (786)
S7008

>  <Synonyms> (786)
AG 1879

>  <Target> (786)
Src

>  <Form> (786)
Free Base

>  <URL> (786)
https://www.selleckchem.com/products/pp2.html

>  <CAS Number> (786)
172889-27-9

>  <ALogP> (786)
3.435

>  <HBA_Count> (786)
3

>  <HBD_Count> (786)
1

>  <Num_RotatableBonds> (786)
2

>  <Name> (786)
PP2.cdx

$$$$
PD168393.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (787)
1400

>  <Formula> (787)
C17H13BrN4O

>  <MolWeight> (787)
369.21532

>  <Item Name> (787)
PD168393

>  <Catalog Number> (787)
S7039

>  <Synonyms> (787)
N/A

>  <Target> (787)
EGFR

>  <Form> (787)
Free Base

>  <URL> (787)
https://www.selleckchem.com/products/pd168393.html

>  <CAS Number> (787)
194423-15-9

>  <ALogP> (787)
4.043

>  <HBA_Count> (787)
3

>  <HBD_Count> (787)
2

>  <Num_RotatableBonds> (787)
4

>  <Name> (787)
PD168393.cdx

$$$$
P505-15.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0403    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.7825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (788)
1401

>  <Formula> (788)
C19H24ClN9O

>  <MolWeight> (788)
429.90656

>  <Item Name> (788)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Catalog Number> (788)
S8032

>  <Synonyms> (788)
N/A

>  <Target> (788)
Syk

>  <Form> (788)
Hydrochloride

>  <URL> (788)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

>  <CAS Number> (788)
1370261-97-4,1370261-96-3(free base)

>  <ALogP> (788)
2.033

>  <HBA_Count> (788)
5

>  <HBD_Count> (788)
4

>  <Num_RotatableBonds> (788)
6

>  <Name> (788)
P505-15.cdx

$$$$
10058-F4.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (789)
1402

>  <Formula> (789)
C12H11NOS2

>  <MolWeight> (789)
249.35184

>  <Item Name> (789)
10058-F4

>  <Catalog Number> (789)
S7153

>  <Synonyms> (789)
N/A

>  <Target> (789)
c-Myc

>  <Form> (789)
Free Base

>  <URL> (789)
https://www.selleckchem.com/products/10058-f4.html

>  <CAS Number> (789)
403811-55-2

>  <ALogP> (789)
3.783

>  <HBA_Count> (789)
1

>  <HBD_Count> (789)
1

>  <Num_RotatableBonds> (789)
2

>  <Name> (789)
10058-F4.cdx

$$$$
Batimastat (BB-94).cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.3361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    6.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
  3 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  1  0  0  0
  7 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (790)
1403

>  <Formula> (790)
C23H31N3O4S2

>  <MolWeight> (790)
477.63994

>  <Item Name> (790)
Batimastat (BB-94)

>  <Catalog Number> (790)
S7155

>  <Synonyms> (790)
Batimastat

>  <Target> (790)
MMP

>  <Form> (790)
Free Base

>  <URL> (790)
https://www.selleckchem.com/products/bb-94.html

>  <CAS Number> (790)
130370-60-4

>  <ALogP> (790)
3.218

>  <HBA_Count> (790)
3

>  <HBD_Count> (790)
3

>  <Num_RotatableBonds> (790)
12

>  <Name> (790)
Batimastat (BB-94).cdx

$$$$
EPZ004777.cdx
csChFnd80/05221716292D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409    4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047    8.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (791)
1404

>  <Formula> (791)
C28H41N7O4

>  <MolWeight> (791)
539.66964

>  <Item Name> (791)
EPZ004777

>  <Catalog Number> (791)
S7353

>  <Synonyms> (791)
N/A

>  <Target> (791)
Histone Methyltransferase

>  <Form> (791)
Free Base

>  <URL> (791)
https://www.selleckchem.com/products/epz004777.html

>  <CAS Number> (791)
1338466-77-5

>  <ALogP> (791)
2.529

>  <HBA_Count> (791)
4

>  <HBD_Count> (791)
5

>  <Num_RotatableBonds> (791)
10

>  <Name> (791)
EPZ004777.cdx

$$$$
XL888.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2589   10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    9.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   12.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   11.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   12.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   14.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   11.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   10.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    7.1187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3450    6.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    7.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    8.4319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6484    9.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567    6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    4.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    7.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    2.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5283    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
  1 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (792)
1405

>  <Formula> (792)
C29H37N5O3

>  <MolWeight> (792)
503.63578

>  <Item Name> (792)
XL888

>  <Catalog Number> (792)
S7122

>  <Synonyms> (792)
N/A

>  <Target> (792)
HSP (e.g. HSP90)

>  <Form> (792)
Free Base

>  <URL> (792)
https://www.selleckchem.com/products/xl888.html

>  <CAS Number> (792)
1149705-71-4

>  <ALogP> (792)
3.772

>  <HBA_Count> (792)
4

>  <HBD_Count> (792)
3

>  <Num_RotatableBonds> (792)
9

>  <Name> (792)
XL888.cdx

$$$$
p276-00.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030    6.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9704    7.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    5.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0098    1.5531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 21 17  1  6  0  0  0
M  END
>  <Mol_ID> (793)
1406

>  <Formula> (793)
C21H21Cl2NO5

>  <MolWeight> (793)
438.30114

>  <Item Name> (793)
P276-00

>  <Catalog Number> (793)
S8058

>  <Synonyms> (793)
N/A

>  <Target> (793)
CDK

>  <Form> (793)
HCl

>  <URL> (793)
https://www.selleckchem.com/products/p276-00.html

>  <CAS Number> (793)
920113-03-7

>  <ALogP> (793)
3.49

>  <HBA_Count> (793)
2

>  <HBD_Count> (793)
3

>  <Num_RotatableBonds> (793)
3

>  <Name> (793)
p276-00.cdx

$$$$
PP1.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (794)
1408

>  <Formula> (794)
C16H19N5

>  <MolWeight> (794)
281.35556

>  <Item Name> (794)
PP1

>  <Catalog Number> (794)
S7060

>  <Synonyms> (794)
N/A

>  <Target> (794)
Src

>  <Form> (794)
Free Base

>  <URL> (794)
http://www.selleckchem.com/products/pp1.html

>  <CAS Number> (794)
172889-26-8

>  <ALogP> (794)
3.257

>  <HBA_Count> (794)
3

>  <HBD_Count> (794)
1

>  <Num_RotatableBonds> (794)
2

>  <Name> (794)
PP1.cdx

$$$$
CGK 733.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6742    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    5.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    8.1954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (795)
1409

>  <Formula> (795)
C23H18Cl3FN4O3S

>  <MolWeight> (795)
555.8364232

>  <Item Name> (795)
CGK 733

>  <Catalog Number> (795)
S7136

>  <Synonyms> (795)
N/A

>  <Target> (795)
ATM/ATR

>  <Form> (795)
Free Base

>  <URL> (795)
http://www.selleckchem.com/products/cgk-733.html

>  <CAS Number> (795)
905973-89-9

>  <ALogP> (795)
6.795

>  <HBA_Count> (795)
1

>  <HBD_Count> (795)
3

>  <Num_RotatableBonds> (795)
10

>  <Name> (795)
CGK 733.cdx

$$$$
LDK378.cdx
csChFnd80/05221716292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (796)
1415

>  <Formula> (796)
C28H36ClN5O3S

>  <MolWeight> (796)
558.13514

>  <Item Name> (796)
Ceritinib (LDK378)

>  <Catalog Number> (796)
S7083

>  <Synonyms> (796)
N/A

>  <Target> (796)
ALK

>  <Form> (796)
Free Base

>  <URL> (796)
http://www.selleckchem.com/products/ldk378.html

>  <CAS Number> (796)
1032900-25-6

>  <ALogP> (796)
6.479

>  <HBA_Count> (796)
5

>  <HBD_Count> (796)
3

>  <Num_RotatableBonds> (796)
9

>  <Name> (796)
LDK378.cdx

$$$$
LY2835219.cdx
csChFnd80/05221716292D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.0496   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   11.4747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1032    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    9.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.1844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7114   10.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4984    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0761   10.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7779   11.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 15  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 26 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (797)
1416

>  <Formula> (797)
C28H36F2N8O3S

>  <MolWeight> (797)
602.6990464

>  <Item Name> (797)
LY2835219

>  <Catalog Number> (797)
S7158

>  <Synonyms> (797)
N/A

>  <Target> (797)
CDK

>  <Form> (797)
Mesylate

>  <URL> (797)
http://www.selleckchem.com/products/ly2835219.html

>  <CAS Number> (797)
1231930-82-7

>  <ALogP> (797)
4.543

>  <HBA_Count> (797)
4

>  <HBD_Count> (797)
1

>  <Num_RotatableBonds> (797)
7

>  <Name> (797)
LY2835219.cdx

$$$$
ONX-0914 (PR-957).cdx
csChFnd80/05221716292D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.0496    6.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    7.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.9340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    7.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    7.6316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949    9.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278    7.6316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7196    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8277    8.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4490    8.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8246    6.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3949    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1949    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5013   10.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8536    9.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8436   10.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4812   11.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1289   12.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1390   11.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  0  0  0  0
  2 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  6  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 23  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (798)
1417

>  <Formula> (798)
C31H40N4O7

>  <MolWeight> (798)
580.6719

>  <Item Name> (798)
ONX-0914 (PR-957)

>  <Catalog Number> (798)
S7172

>  <Synonyms> (798)
N/A

>  <Target> (798)
Proteasome

>  <Form> (798)
Free Base

>  <URL> (798)
http://www.selleckchem.com/products/onx-0914-pr-957.html

>  <CAS Number> (798)
960374-59-8

>  <ALogP> (798)
1.319

>  <HBA_Count> (798)
7

>  <HBD_Count> (798)
3

>  <Num_RotatableBonds> (798)
14

>  <Name> (798)
ONX-0914 (PR-957).cdx

$$$$
TCID.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  6 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (799)
1418

>  <Formula> (799)
C9H2Cl4O2

>  <MolWeight> (799)
283.92298

>  <Item Name> (799)
TCID

>  <Catalog Number> (799)
S7140

>  <Synonyms> (799)
UCH-L3 Inhibitor

>  <Target> (799)
DUB

>  <Form> (799)
Free Base

>  <URL> (799)
http://www.selleckchem.com/products/tcid.html

>  <CAS Number> (799)
30675-13-9

>  <ALogP> (799)
3.982

>  <HBA_Count> (799)
2

>  <HBD_Count> (799)
0

>  <Num_RotatableBonds> (799)
0

>  <Name> (799)
TCID.cdx

$$$$
NU6027.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (800)
1419

>  <Formula> (800)
C11H17N5O2

>  <MolWeight> (800)
251.28498

>  <Item Name> (800)
NU6027

>  <Catalog Number> (800)
S7114

>  <Synonyms> (800)
N/A

>  <Target> (800)
CDK

>  <Form> (800)
Free Base

>  <URL> (800)
http://www.selleckchem.com/products/nu6027.html

>  <CAS Number> (800)
220036-08-8

>  <ALogP> (800)
2.576

>  <HBA_Count> (800)
4

>  <HBD_Count> (800)
2

>  <Num_RotatableBonds> (800)
4

>  <Name> (800)
NU6027.cdx

$$$$
IU1.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3521    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5889    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (801)
1420

>  <Formula> (801)
C18H21FN2O

>  <MolWeight> (801)
300.3705432

>  <Item Name> (801)
IU1

>  <Catalog Number> (801)
S7134

>  <Synonyms> (801)
N/A

>  <Target> (801)
Proteasome

>  <Form> (801)
Free Base

>  <URL> (801)
http://www.selleckchem.com/products/iu1.html

>  <CAS Number> (801)
314245-33-5

>  <ALogP> (801)
3.409

>  <HBA_Count> (801)
1

>  <HBD_Count> (801)
0

>  <Num_RotatableBonds> (801)
4

>  <Name> (801)
IU1.cdx

$$$$
SANT-1.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    7.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    8.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   10.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   10.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    9.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   11.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   13.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   13.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   14.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   15.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   15.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (802)
1421

>  <Formula> (802)
C23H27N5

>  <MolWeight> (802)
373.49398

>  <Item Name> (802)
SANT-1

>  <Catalog Number> (802)
S7092

>  <Synonyms> (802)
N/A

>  <Target> (802)
Smoothened

>  <Form> (802)
Free Base

>  <URL> (802)
http://www.selleckchem.com/products/sant-1.html

>  <CAS Number> (802)
304909-07-7

>  <ALogP> (802)
3.759

>  <HBA_Count> (802)
2

>  <HBD_Count> (802)
0

>  <Num_RotatableBonds> (802)
5

>  <Name> (802)
SANT-1.cdx

$$$$
CNX-2006.cdx
csChFnd80/05221716292D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264    3.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    4.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2428    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4510    2.5052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 33  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (803)
1457

>  <Formula> (803)
C26H27F4N7O2

>  <MolWeight> (803)
545.5318928

>  <Item Name> (803)
CNX-2006

>  <Catalog Number> (803)
S7206

>  <Synonyms> (803)
N/A

>  <Target> (803)
EGFR

>  <Form> (803)
Free Base

>  <URL> (803)
http://www.selleckchem.com/products/cnx-2006.html

>  <CAS Number> (803)
1375465-09-0

>  <ALogP> (803)
5.15

>  <HBA_Count> (803)
4

>  <HBD_Count> (803)
4

>  <Num_RotatableBonds> (803)
12

>  <Name> (803)
CNX-2006.cdx

$$$$
GZD824.cdx
csChFnd80/05221716292D

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.1988    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5988    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8112    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3863    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6988    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0988    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0988    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6988    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    8.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   11.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   11.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   11.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   10.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   10.5428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   11.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    9.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376   10.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893   10.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6844   10.6328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6844   12.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6844    9.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796   10.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  7 30  3  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (804)
1458

>  <Formula> (804)
C31H35F3N6O7S2

>  <MolWeight> (804)
724.7708096

>  <Item Name> (804)
GZD824 Dimesylate

>  <Catalog Number> (804)
S7194

>  <Synonyms> (804)
N/A

>  <Target> (804)
Bcr-Abl

>  <Form> (804)
Mesylate

>  <URL> (804)
http://www.selleckchem.com/products/gzd824.html

>  <CAS Number> (804)
1421783-64-3

>  <ALogP> (804)
4.047

>  <HBA_Count> (804)
3

>  <HBD_Count> (804)
2

>  <Num_RotatableBonds> (804)
7

>  <Name> (804)
GZD824.cdx

$$$$
LDN-57444.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    8.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    9.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   10.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (805)
1459

>  <Formula> (805)
C17H11Cl3N2O3

>  <MolWeight> (805)
397.63984

>  <Item Name> (805)
LDN-57444

>  <Catalog Number> (805)
S7135

>  <Synonyms> (805)
N/A

>  <Target> (805)
Proteasome

>  <Form> (805)
Free Base

>  <URL> (805)
http://www.selleckchem.com/products/ldn-57444.html

>  <CAS Number> (805)
668467-91-2

>  <ALogP> (805)
4.343

>  <HBA_Count> (805)
4

>  <HBD_Count> (805)
0

>  <Num_RotatableBonds> (805)
4

>  <Name> (805)
LDN-57444.cdx

$$$$
RKI-1447.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415    3.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    5.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8377    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6609    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5839    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568    6.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (806)
1460

>  <Formula> (806)
C16H14N4O2S

>  <MolWeight> (806)
326.37296

>  <Item Name> (806)
RKI-1447

>  <Catalog Number> (806)
S7195

>  <Synonyms> (806)
N/A

>  <Target> (806)
ROCK

>  <Form> (806)
Free Base

>  <URL> (806)
http://www.selleckchem.com/products/rki-1447.html

>  <CAS Number> (806)
1342278-01-6

>  <ALogP> (806)
2.081

>  <HBA_Count> (806)
3

>  <HBD_Count> (806)
3

>  <Num_RotatableBonds> (806)
4

>  <Name> (806)
RKI-1447.cdx

$$$$
AGI5198.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (807)
1461

>  <Formula> (807)
C27H31FN4O2

>  <MolWeight> (807)
462.5590432

>  <Item Name> (807)
AGI-5198

>  <Catalog Number> (807)
S7185

>  <Synonyms> (807)
IDH-C35

>  <Target> (807)
Dehydrogenase

>  <Form> (807)
Free Base

>  <URL> (807)
http://www.selleckchem.com/products/agi-5198.html

>  <CAS Number> (807)
1355326-35-0

>  <ALogP> (807)
4.354

>  <HBA_Count> (807)
3

>  <HBD_Count> (807)
1

>  <Num_RotatableBonds> (807)
7

>  <Name> (807)
AGI5198.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.4834    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    9.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (808)
1462

>  <Formula> (808)
C24H25ClN6O

>  <MolWeight> (808)
448.9479

>  <Item Name> (808)
AZD3463

>  <Catalog Number> (808)
S7106

>  <Synonyms> (808)
N/A

>  <Target> (808)
ALK

>  <Form> (808)
Free Base

>  <URL> (808)
http://www.selleckchem.com/products/azd3463.html

>  <CAS Number> (808)
1356962-20-3

>  <ALogP> (808)
4.316

>  <HBA_Count> (808)
3

>  <HBD_Count> (808)
3

>  <Num_RotatableBonds> (808)
5

>  <Name> (808)
untitled.cdx

$$$$
P005091(P5091) .cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (809)
1463

>  <Formula> (809)
C12H7Cl2NO3S2

>  <MolWeight> (809)
348.22488

>  <Item Name> (809)
P5091 (P005091)

>  <Catalog Number> (809)
S7132

>  <Synonyms> (809)
N/A

>  <Target> (809)
DUB

>  <Form> (809)
Free Base

>  <URL> (809)
http://www.selleckchem.com/products/p5091-p005091.html

>  <CAS Number> (809)
882257-11-6

>  <ALogP> (809)
4.989

>  <HBA_Count> (809)
1

>  <HBD_Count> (809)
0

>  <Num_RotatableBonds> (809)
4

>  <Name> (809)
P005091(P5091) .cdx

$$$$
P22077.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2618    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    6.0338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8974    7.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    6.3962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6899    4.7950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    6.1950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    1.9950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (810)
1464

>  <Formula> (810)
C12H7F2NO3S2

>  <MolWeight> (810)
315.3156864

>  <Item Name> (810)
P22077

>  <Catalog Number> (810)
S7133

>  <Synonyms> (810)
N/A

>  <Target> (810)
DUB

>  <Form> (810)
Free Base

>  <URL> (810)
http://www.selleckchem.com/products/p22077.html

>  <CAS Number> (810)
1247819-59-5

>  <ALogP> (810)
4.071

>  <HBA_Count> (810)
1

>  <HBD_Count> (810)
0

>  <Num_RotatableBonds> (810)
4

>  <Name> (810)
P22077.cdx

$$$$
PR-619.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (811)
1465

>  <Formula> (811)
C7H5N5S2

>  <MolWeight> (811)
223.2781

>  <Item Name> (811)
PR-619

>  <Catalog Number> (811)
S7130

>  <Synonyms> (811)
N/A

>  <Target> (811)
DUB

>  <Form> (811)
Free Base

>  <URL> (811)
http://www.selleckchem.com/products/pr-619.html

>  <CAS Number> (811)
2645-32-1

>  <ALogP> (811)
1.212

>  <HBA_Count> (811)
1

>  <HBD_Count> (811)
2

>  <Num_RotatableBonds> (811)
2

>  <Name> (811)
PR-619.cdx

$$$$
Wnt-C59 (C59).cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (812)
1467

>  <Formula> (812)
C25H21N3O

>  <MolWeight> (812)
379.45374

>  <Item Name> (812)
Wnt-C59 (C59)

>  <Catalog Number> (812)
S7037

>  <Synonyms> (812)
N/A

>  <Target> (812)
Wnt/beta-catenin

>  <Form> (812)
Free Base

>  <URL> (812)
http://www.selleckchem.com/products/wnt-c59-c59.html

>  <CAS Number> (812)
1243243-89-1

>  <ALogP> (812)
3.667

>  <HBA_Count> (812)
3

>  <HBD_Count> (812)
1

>  <Num_RotatableBonds> (812)
5

>  <Name> (812)
Wnt-C59 (C59).cdx

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/05221716292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1468

>  <Formula> (813)
C16H19N3O4S

>  <MolWeight> (813)
349.40476

>  <Item Name> (813)
Resminostat (RAS2410)

>  <Catalog Number> (813)
S2693

>  <Synonyms> (813)
4SC-201, BYK408740

>  <Target> (813)
HDAC

>  <Form> (813)
Free Base

>  <URL> (813)
http://www.selleckchem.com/products/resminostat-ras2410.html

>  <CAS Number> (813)
864814-88-0

>  <ALogP> (813)
1.837

>  <HBA_Count> (813)
3

>  <HBD_Count> (813)
1

>  <Num_RotatableBonds> (813)
6

>  <Name> (813)
4SC-201(resminostat,BYK408740).cdx

$$$$
NLG-919.cdx
csChFnd80/05221716292D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.3484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9341    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    2.6016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1281    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (814)
1484

>  <Formula> (814)
C18H22N2O

>  <MolWeight> (814)
282.38008

>  <Item Name> (814)
NLG919

>  <Catalog Number> (814)
S7111

>  <Synonyms> (814)
N/A

>  <Target> (814)
IDO

>  <Form> (814)
Free Base

>  <URL> (814)
http://www.selleckchem.com/products/nlg919.html

>  <CAS Number> (814)
1402836-58-1

>  <ALogP> (814)
3.255

>  <HBA_Count> (814)
1

>  <HBD_Count> (814)
1

>  <Num_RotatableBonds> (814)
3

>  <Name> (814)
NLG-919.cdx

$$$$
b-AP15.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1491

>  <Formula> (815)
C22H17N3O6

>  <MolWeight> (815)
419.38688

>  <Item Name> (815)
b-AP15

>  <Catalog Number> (815)
S4920

>  <Synonyms> (815)
N/A

>  <Target> (815)
DUB

>  <Form> (815)
Free Base

>  <URL> (815)
http://www.selleckchem.com/products/b-ap15.html

>  <CAS Number> (815)
1009817-63-3

>  <ALogP> (815)
3.653

>  <HBA_Count> (815)
2

>  <HBD_Count> (815)
0

>  <Num_RotatableBonds> (815)
5

>  <Name> (815)
b-AP15.cdx

$$$$
DBeQ.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (816)
1493

>  <Formula> (816)
C22H20N4

>  <MolWeight> (816)
340.421

>  <Item Name> (816)
DBeQ

>  <Catalog Number> (816)
S7199

>  <Synonyms> (816)
N/A

>  <Target> (816)
p97

>  <Form> (816)
Free Base

>  <URL> (816)
http://www.selleckchem.com/products/dbeq.html

>  <CAS Number> (816)
177355-84-9

>  <ALogP> (816)
5.232

>  <HBA_Count> (816)
2

>  <HBD_Count> (816)
2

>  <Num_RotatableBonds> (816)
6

>  <Name> (816)
DBeQ.cdx

$$$$
MDBN.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (817)
1509

>  <Formula> (817)
C9H7NO4

>  <MolWeight> (817)
193.15618

>  <Item Name> (817)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Catalog Number> (817)
S4921

>  <Synonyms> (817)
N/A

>  <Target> (817)
Tyrosinase,p97,Syk,Src

>  <Form> (817)
Free Base

>  <URL> (817)
http://www.selleckchem.com/products/mdbn.html

>  <CAS Number> (817)
1485-00-3

>  <ALogP> (817)
1.578

>  <HBA_Count> (817)
2

>  <HBD_Count> (817)
0

>  <Num_RotatableBonds> (817)
2

>  <Name> (817)
MDBN.cdx

$$$$
E-64.cdx
csChFnd80/05221716292D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    6.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1363    5.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    7.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6843    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (818)
1510

>  <Formula> (818)
C15H27N5O5

>  <MolWeight> (818)
357.40538

>  <Item Name> (818)
E-64

>  <Catalog Number> (818)
S7379

>  <Synonyms> (818)
N/A

>  <Target> (818)
Cysteine Protease

>  <Form> (818)
Free Base

>  <URL> (818)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (818)
66701-25-5

>  <ALogP> (818)
-0.864

>  <HBA_Count> (818)
4

>  <HBD_Count> (818)
4

>  <Num_RotatableBonds> (818)
12

>  <Name> (818)
E-64.cdx

$$$$
PYR 41.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.9430    6.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    4.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    8.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901    4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206    3.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8735    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824    4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5152    0.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363    0.2535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (819)
1512

>  <Formula> (819)
C17H13N3O7

>  <MolWeight> (819)
371.30102

>  <Item Name> (819)
PYR-41

>  <Catalog Number> (819)
S7129

>  <Synonyms> (819)
N/A

>  <Target> (819)
E1 Activating

>  <Form> (819)
Free Base

>  <URL> (819)
http://www.selleckchem.com/products/pyr-41.html

>  <CAS Number> (819)
418805-02-4

>  <ALogP> (819)
1.87

>  <HBA_Count> (819)
5

>  <HBD_Count> (819)
1

>  <Num_RotatableBonds> (819)
6

>  <Name> (819)
PYR 41.cdx

$$$$
Bromosporine.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (820)
1515

>  <Formula> (820)
C17H20N6O4S

>  <MolWeight> (820)
404.4435

>  <Item Name> (820)
Bromosporine

>  <Catalog Number> (820)
S7233

>  <Synonyms> (820)
N/A

>  <Target> (820)
Epigenetic Reader Domain

>  <Form> (820)
Free Base

>  <URL> (820)
http://www.selleckchem.com/products/bromosporine.html

>  <ALogP> (820)
1.57

>  <HBA_Count> (820)
7

>  <HBD_Count> (820)
2

>  <Num_RotatableBonds> (820)
6

>  <Name> (820)
Bromosporine.cdx

$$$$
NSC 405020.cdx
csChFnd80/05221716292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (821)
1537

>  <Formula> (821)
C12H15Cl2NO

>  <MolWeight> (821)
260.1596

>  <Item Name> (821)
NSC 405020

>  <Catalog Number> (821)
S8072

>  <Synonyms> (821)
STK029746

>  <Target> (821)
MMP

>  <Form> (821)
Free Base

>  <URL> (821)
http://www.selleckchem.com/products/nsc-405020.html

>  <CAS Number> (821)
7497-07-6

>  <ALogP> (821)
4.073

>  <HBA_Count> (821)
1

>  <HBD_Count> (821)
1

>  <Num_RotatableBonds> (821)
4

>  <Name> (821)
NSC 405020.cdx

$$$$
AZD1080.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    9.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    8.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    5.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2692    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0080    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (822)
1545

>  <Formula> (822)
C19H18N4O2

>  <MolWeight> (822)
334.37182

>  <Item Name> (822)
AZD1080

>  <Catalog Number> (822)
S7145

>  <Synonyms> (822)
N/A

>  <Target> (822)
GSK-3

>  <Form> (822)
Free Base

>  <URL> (822)
http://www.selleckchem.com/products/azd1080.html

>  <CAS Number> (822)
612487-72-6

>  <ALogP> (822)
2.442

>  <HBA_Count> (822)
2

>  <HBD_Count> (822)
2

>  <Num_RotatableBonds> (822)
3

>  <Name> (822)
AZD1080.cdx

$$$$
192441-08-0.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.6337    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    2.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    4.7564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.2589    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  5  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  0  0  0  0
 14 13  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (823)
1546

>  <Formula> (823)
C10H8BrN5OS

>  <MolWeight> (823)
326.17242

>  <Item Name> (823)
Lomeguatrib

>  <Catalog Number> (823)
S8056

>  <Synonyms> (823)
PaTrin-2

>  <Target> (823)
DNA Methyltransferase

>  <Form> (823)
Free Base

>  <URL> (823)
http://www.selleckchem.com/products/lomeguatrib.html

>  <CAS Number> (823)
192441-08-0

>  <ALogP> (823)
2.131

>  <HBA_Count> (823)
4

>  <HBD_Count> (823)
2

>  <Num_RotatableBonds> (823)
3

>  <Name> (823)
192441-08-0.cdx

$$$$
NSC319726.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (824)
1547

>  <Formula> (824)
C11H14N4S

>  <MolWeight> (824)
234.32066

>  <Item Name> (824)
NSC319726

>  <Catalog Number> (824)
S7149

>  <Synonyms> (824)
N/A

>  <Target> (824)
p53

>  <Form> (824)
Free Base

>  <URL> (824)
http://www.selleckchem.com/products/nsc319726.html

>  <CAS Number> (824)
71555-25-4

>  <ALogP> (824)
1.906

>  <HBA_Count> (824)
2

>  <HBD_Count> (824)
1

>  <Num_RotatableBonds> (824)
4

>  <Name> (824)
NSC319726.cdx

$$$$
S4246.cdx
csChFnd80/05221716292D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (825)
1551

>  <Formula> (825)
C9H12ClNR

>  <MolWeight> (825)
169.65128

>  <Item Name> (825)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (825)
S4246

>  <Synonyms> (825)
N/A

>  <Target> (825)
MAO

>  <Form> (825)
Hydrochloride

>  <URL> (825)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (825)
4548-34-9

>  <ALogP> (825)
2.309

>  <HBA_Count> (825)
0

>  <HBD_Count> (825)
1

>  <Num_RotatableBonds> (825)
1

>  <Name> (825)
S4246.cdx

$$$$
AZD3514.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.3150    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523   10.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    3.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.9799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3772   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5896    9.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5896    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145    8.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2269    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4394    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2269    6.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (826)
1556

>  <Formula> (826)
C25H32F3N7O2

>  <MolWeight> (826)
519.5624896

>  <Item Name> (826)
AZD3514

>  <Catalog Number> (826)
S7040

>  <Synonyms> (826)
N/A

>  <Target> (826)
Androgen Receptor

>  <Form> (826)
Free Base

>  <URL> (826)
http://www.selleckchem.com/products/azd3514.html

>  <CAS Number> (826)
1240299-33-5

>  <ALogP> (826)
2.235

>  <HBA_Count> (826)
5

>  <HBD_Count> (826)
0

>  <Num_RotatableBonds> (826)
7

>  <Name> (826)
AZD3514.cdx

$$$$
SKI II (SphK-I2).cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3123    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5913    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7239    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0029    0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (827)
1558

>  <Formula> (827)
C15H11ClN2OS

>  <MolWeight> (827)
302.77864

>  <Item Name> (827)
SKI II

>  <Catalog Number> (827)
S7176

>  <Synonyms> (827)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (827)
S1P Receptor

>  <Form> (827)
Free Base

>  <URL> (827)
http://www.selleckchem.com/products/ski-ii.html

>  <CAS Number> (827)
312636-16-1

>  <ALogP> (827)
4.746

>  <HBA_Count> (827)
1

>  <HBD_Count> (827)
2

>  <Num_RotatableBonds> (827)
3

>  <Name> (827)
SKI II (SphK-I2).cdx

$$$$
HA14-1.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (828)
1559

>  <Formula> (828)
C17H17BrN2O5

>  <MolWeight> (828)
409.23128

>  <Item Name> (828)
HA14-1

>  <Catalog Number> (828)
S1071

>  <Synonyms> (828)
HA141

>  <Target> (828)
Bcl-2

>  <Form> (828)
Free Base

>  <URL> (828)
http://www.selleckchem.com/products/HA14-1.html

>  <CAS Number> (828)
65673-63-4

>  <ALogP> (828)
2.511

>  <HBA_Count> (828)
5

>  <HBD_Count> (828)
1

>  <Num_RotatableBonds> (828)
7

>  <Name> (828)
HA14-1.cdx

$$$$
VX-745.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1566

>  <Formula> (829)
C19H9Cl2F2N3OS

>  <MolWeight> (829)
436.2620664

>  <Item Name> (829)
VX-745

>  <Catalog Number> (829)
S1458

>  <Synonyms> (829)
N/A

>  <Target> (829)
p38 MAPK

>  <Form> (829)
Free Base

>  <URL> (829)
http://www.selleckchem.com/products/VX-745.html

>  <CAS Number> (829)
209410-46-8

>  <ALogP> (829)
5.342

>  <HBA_Count> (829)
3

>  <HBD_Count> (829)
0

>  <Num_RotatableBonds> (829)
3

>  <Name> (829)
VX-745.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3420    2.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9912    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    3.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    6.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    5.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    5.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532    4.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044    1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983    6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (830)
1567

>  <Formula> (830)
C13H16N6O4

>  <MolWeight> (830)
320.30394

>  <Item Name> (830)
Triciribine

>  <Catalog Number> (830)
S1117

>  <Synonyms> (830)
N/A

>  <Target> (830)
Akt

>  <Form> (830)
Free Base

>  <URL> (830)
http://www.selleckchem.com/products/Triciribine.html

>  <CAS Number> (830)
35943-35-2

>  <ALogP> (830)
-1.119

>  <HBA_Count> (830)
4

>  <HBD_Count> (830)
4

>  <Num_RotatableBonds> (830)
2

>  <Name> (830)
untitled.cdx

$$$$
AZD 1480.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (831)
1568

>  <Formula> (831)
C14H14ClFN8

>  <MolWeight> (831)
348.7659632

>  <Item Name> (831)
AZD1480

>  <Catalog Number> (831)
S2162

>  <Synonyms> (831)
N/A

>  <Target> (831)
JAK

>  <Form> (831)
Free Base

>  <URL> (831)
http://www.selleckchem.com/products/AZD1480.html

>  <CAS Number> (831)
935666-88-9, 1260222-79-4 (TFA)

>  <ALogP> (831)
2.645

>  <HBA_Count> (831)
5

>  <HBD_Count> (831)
3

>  <Num_RotatableBonds> (831)
5

>  <Name> (831)
AZD 1480.cdx

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    5.5927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    9.7854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (832)
1571

>  <Formula> (832)
C17H15BrF2N4O3

>  <MolWeight> (832)
441.2268064

>  <Item Name> (832)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Catalog Number> (832)
S7007

>  <Synonyms> (832)
N/A

>  <Target> (832)
MEK

>  <Form> (832)
Free Base

>  <URL> (832)
http://www.selleckchem.com/products/mek162.html

>  <CAS Number> (832)
606143-89-9

>  <ALogP> (832)
2.775

>  <HBA_Count> (832)
3

>  <HBD_Count> (832)
3

>  <Num_RotatableBonds> (832)
6

>  <Name> (832)
MEK162 (ARRY-438162).cdx

$$$$
brefeldin A.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (833)
1572

>  <Formula> (833)
C16H24O4

>  <MolWeight> (833)
280.35936

>  <Item Name> (833)
Brefeldin A

>  <Catalog Number> (833)
S7046

>  <Synonyms> (833)
BFA

>  <Target> (833)
ATPase

>  <Form> (833)
Free Base

>  <URL> (833)
http://www.selleckchem.com/products/brefeldin-a.html

>  <CAS Number> (833)
20350-15-6

>  <ALogP> (833)
2.152

>  <HBA_Count> (833)
2

>  <HBD_Count> (833)
2

>  <Num_RotatableBonds> (833)
0

>  <Name> (833)
brefeldin A.cdx

$$$$
T0901317.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0388    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.8551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    6.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    3.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    5.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    1.9054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    0.5053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8139    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810    4.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083    0.2565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8093    1.7507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025    1.5554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3191    4.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1696    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426    5.0037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5356    3.9292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5555    2.2764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (834)
1573

>  <Formula> (834)
C17H12F9NO3S

>  <MolWeight> (834)
481.3327088

>  <Item Name> (834)
T0901317

>  <Catalog Number> (834)
S7076

>  <Synonyms> (834)
N/A

>  <Target> (834)
Liver X Receptor

>  <Form> (834)
Free Base

>  <URL> (834)
http://www.selleckchem.com/products/t0901317.html

>  <CAS Number> (834)
293754-55-9

>  <ALogP> (834)
4.826

>  <HBA_Count> (834)
2

>  <HBD_Count> (834)
0

>  <Num_RotatableBonds> (834)
8

>  <Name> (834)
T0901317.cdx

$$$$
GSK2334470.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3133    8.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 20 34  1  1  0  0  0
M  END
>  <Mol_ID> (835)
1574

>  <Formula> (835)
C25H34N8O

>  <MolWeight> (835)
462.59046

>  <Item Name> (835)
GSK2334470

>  <Catalog Number> (835)
S7087

>  <Synonyms> (835)
N/A

>  <Target> (835)
PDK-1

>  <Form> (835)
Free Base

>  <URL> (835)
http://www.selleckchem.com/products/gsk2334470.html

>  <CAS Number> (835)
1227911-45-6

>  <ALogP> (835)
4.516

>  <HBA_Count> (835)
4

>  <HBD_Count> (835)
4

>  <Num_RotatableBonds> (835)
5

>  <Name> (835)
GSK2334470.cdx

$$$$
TIC10.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 17 29  2  0  0  0  0
M  END
>  <Mol_ID> (836)
1576

>  <Formula> (836)
C24H26N4O

>  <MolWeight> (836)
386.48944

>  <Item Name> (836)
TIC10 analogue

>  <Catalog Number> (836)
S7127

>  <Synonyms> (836)
TRAIL-inducing Compound 10

>  <Target> (836)
Akt

>  <Form> (836)
Free Base

>  <URL> (836)
http://www.selleckchem.com/products/tic10.html

>  <CAS Number> (836)
41276-02-2

>  <ALogP> (836)
3.212

>  <HBA_Count> (836)
2

>  <HBD_Count> (836)
0

>  <Num_RotatableBonds> (836)
4

>  <Name> (836)
TIC10.cdx

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9828    8.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    7.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2232    5.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    6.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    7.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352   10.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022    9.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   10.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    5.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1125    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5374    7.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    5.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7498    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6  8  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
  3 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (837)
1577

>  <Formula> (837)
C22H22ClN5O2

>  <MolWeight> (837)
423.89538

>  <Item Name> (837)
I-BET-762

>  <Catalog Number> (837)
S7189

>  <Synonyms> (837)
GSK525762, GSK525762A

>  <Target> (837)
Epigenetic Reader Domain

>  <Form> (837)
Free Base

>  <URL> (837)
http://www.selleckchem.com/products/i-bet-762.html

>  <CAS Number> (837)
1260907-17-2

>  <ALogP> (837)
3.288

>  <HBA_Count> (837)
5

>  <HBD_Count> (837)
1

>  <Num_RotatableBonds> (837)
5

>  <Name> (837)
GSK525762 (I-BET-762).cdx

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (838)
1578

>  <Formula> (838)
C16H10BrN3O2

>  <MolWeight> (838)
356.1735

>  <Item Name> (838)
BIO

>  <Catalog Number> (838)
S7198

>  <Synonyms> (838)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (838)
GSK-3

>  <Form> (838)
Free Base

>  <URL> (838)
http://www.selleckchem.com/products/bio.html

>  <CAS Number> (838)
667463-62-9

>  <ALogP> (838)
2.692

>  <HBA_Count> (838)
2

>  <HBD_Count> (838)
2

>  <Num_RotatableBonds> (838)
0

>  <Name> (838)
BIO (6-bromoindirubin-3-oxime).cdx

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.1033    3.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    6.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190    5.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    4.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    3.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1034    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 16  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (839)
1581

>  <Formula> (839)
C17H13N5

>  <MolWeight> (839)
287.31862

>  <Item Name> (839)
RepSox

>  <Catalog Number> (839)
S7223

>  <Synonyms> (839)
E-616452, SJN 2511

>  <Target> (839)
TGF-beta/Smad

>  <Form> (839)
Free Base

>  <URL> (839)
http://www.selleckchem.com/products/repsox.html

>  <CAS Number> (839)
446859-33-2

>  <ALogP> (839)
3.192

>  <HBA_Count> (839)
4

>  <HBD_Count> (839)
1

>  <Num_RotatableBonds> (839)
2

>  <Name> (839)
RepSox (E-616452, SJN 2511).cdx

$$$$
RGFP966.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.9843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6217    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (840)
1582

>  <Formula> (840)
C21H19FN4O

>  <MolWeight> (840)
362.4001632

>  <Item Name> (840)
RGFP966

>  <Catalog Number> (840)
S7229

>  <Synonyms> (840)
N/A

>  <Target> (840)
HDAC

>  <Form> (840)
Free Base

>  <URL> (840)
http://www.selleckchem.com/products/rgfp966.html

>  <CAS Number> (840)
1396841-57-8

>  <ALogP> (840)
3.242

>  <HBA_Count> (840)
2

>  <HBD_Count> (840)
2

>  <Num_RotatableBonds> (840)
6

>  <Name> (840)
RGFP966.cdx

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (841)
1583

>  <Formula> (841)
C15H22N2O2

>  <MolWeight> (841)
262.34738

>  <Item Name> (841)
Ferrostatin-1 (Fer-1)

>  <Catalog Number> (841)
S7243

>  <Synonyms> (841)
N/A

>  <Target> (841)
Ferroptosis

>  <Form> (841)
Free Base

>  <URL> (841)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

>  <CAS Number> (841)
347174-05-4

>  <ALogP> (841)
2.954

>  <HBA_Count> (841)
2

>  <HBD_Count> (841)
2

>  <Num_RotatableBonds> (841)
5

>  <Name> (841)
Ferrostatin-1 (Fer-1).cdx

$$$$
AZD2858.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (842)
1584

>  <Formula> (842)
C21H23N7O3S

>  <MolWeight> (842)
453.51742

>  <Item Name> (842)
AZD2858

>  <Catalog Number> (842)
S7253

>  <Synonyms> (842)
N/A

>  <Target> (842)
GSK-3

>  <Form> (842)
Free Base

>  <URL> (842)
http://www.selleckchem.com/products/azd2858.html

>  <CAS Number> (842)
486424-20-8

>  <ALogP> (842)
0.405

>  <HBA_Count> (842)
6

>  <HBD_Count> (842)
2

>  <Num_RotatableBonds> (842)
5

>  <Name> (842)
AZD2858.cdx

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (843)
1585

>  <Formula> (843)
C15H14O3

>  <MolWeight> (843)
242.26986

>  <Item Name> (843)
Beta-Lapachone

>  <Catalog Number> (843)
S7261

>  <Synonyms> (843)
¦Â-Lapachone, ARQ-501

>  <Target> (843)
Topoisomerase

>  <Form> (843)
Free Base

>  <URL> (843)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (843)
4707-32-8

>  <ALogP> (843)
2.509

>  <HBA_Count> (843)
3

>  <HBD_Count> (843)
0

>  <Num_RotatableBonds> (843)
0

>  <Name> (843)
¦Â-Lapachone (ARQ-501).cdx

$$$$
ZM39923 HCl.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    0.0634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (844)
1586

>  <Formula> (844)
C23H26ClNO

>  <MolWeight> (844)
367.91164

>  <Item Name> (844)
ZM 39923 HCl

>  <Catalog Number> (844)
S8004

>  <Synonyms> (844)
N/A

>  <Target> (844)
JAK

>  <Form> (844)
HCl

>  <URL> (844)
http://www.selleckchem.com/products/zm-39923-hcl.html

>  <CAS Number> (844)
1021868-92-7

>  <ALogP> (844)
5.424

>  <HBA_Count> (844)
1

>  <HBD_Count> (844)
0

>  <Num_RotatableBonds> (844)
7

>  <Name> (844)
ZM39923 HCl.cdx

$$$$
dynasore .cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (845)
1587

>  <Formula> (845)
C18H14N2O4

>  <MolWeight> (845)
322.31476

>  <Item Name> (845)
Dynasore

>  <Catalog Number> (845)
S8047

>  <Synonyms> (845)
N/A

>  <Target> (845)
Dynamin

>  <Form> (845)
Free Base

>  <URL> (845)
http://www.selleckchem.com/products/dynasore.html

>  <CAS Number> (845)
304448-55-3

>  <ALogP> (845)
2.865

>  <HBA_Count> (845)
2

>  <HBD_Count> (845)
4

>  <Num_RotatableBonds> (845)
3

>  <Name> (845)
dynasore .cdx

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (846)
1588

>  <Formula> (846)
C12H11N3O

>  <MolWeight> (846)
213.23524

>  <Item Name> (846)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (846)
S8076

>  <Synonyms> (846)
N/A

>  <Target> (846)
Dehydrogenase

>  <Form> (846)
Free Base

>  <URL> (846)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (846)
91396-88-2

>  <ALogP> (846)
1.486

>  <HBA_Count> (846)
2

>  <HBD_Count> (846)
2

>  <Num_RotatableBonds> (846)
3

>  <Name> (846)
PluriSln 1(NSC 14613).cdx

$$$$
SGC 0946.cdx
csChFnd80/05221716292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (847)
1589

>  <Formula> (847)
C28H40BrN7O4

>  <MolWeight> (847)
618.5657

>  <Item Name> (847)
SGC 0946

>  <Catalog Number> (847)
S7079

>  <Synonyms> (847)
N/A

>  <Target> (847)
Histone Methyltransferase

>  <Form> (847)
Free Base

>  <URL> (847)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (847)
3.278

>  <HBA_Count> (847)
4

>  <HBD_Count> (847)
5

>  <Num_RotatableBonds> (847)
10

>  <Name> (847)
SGC 0946.cdx

$$$$
Erastin.cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    2.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973    2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2984    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973    3.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (848)
1590

>  <Formula> (848)
C30H31ClN4O4

>  <MolWeight> (848)
547.04454

>  <Item Name> (848)
Erastin

>  <Catalog Number> (848)
S7242

>  <Synonyms> (848)
N/A

>  <Target> (848)
Ferroptosis

>  <Form> (848)
Free Base

>  <URL> (848)
http://www.selleckchem.com/products/erastin.html

>  <CAS Number> (848)
571203-78-6

>  <ALogP> (848)
4.815

>  <HBA_Count> (848)
5

>  <HBD_Count> (848)
0

>  <Num_RotatableBonds> (848)
8

>  <Name> (848)
Erastin.cdx

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/05221716292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (849)
1592

>  <Formula> (849)
C8H7NO2S

>  <MolWeight> (849)
181.21168

>  <Item Name> (849)
Pifithrin-¦Ì

>  <Catalog Number> (849)
S2930

>  <Synonyms> (849)
NSC 303580, PFT¦Ì

>  <Target> (849)
p53

>  <Form> (849)
Free Base

>  <URL> (849)
http://www.selleckchem.com/products/pifithrin-u.html

>  <CAS Number> (849)
64984-31-2

>  <ALogP> (849)
0.825

>  <HBA_Count> (849)
2

>  <HBD_Count> (849)
1

>  <Num_RotatableBonds> (849)
2

>  <Name> (849)
Pifithrin-¦Ì.cdx

$$$$
CZC24832.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20  8  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 20 19  2  0  0  0  0
  8 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (850)
1594

>  <Formula> (850)
C15H17FN6O2S

>  <MolWeight> (850)
364.3978832

>  <Item Name> (850)
CZC24832

>  <Catalog Number> (850)
S7018

>  <Synonyms> (850)
N/A

>  <Target> (850)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (850)
Free Base

>  <URL> (850)
http://www.selleckchem.com/products/czc24832.html

>  <CAS Number> (850)
1159824-67-5

>  <ALogP> (850)
0.815

>  <HBA_Count> (850)
5

>  <HBD_Count> (850)
2

>  <Num_RotatableBonds> (850)
4

>  <Name> (850)
CZC24832.cdx

$$$$
SGI-1027.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (851)
1595

>  <Formula> (851)
C27H23N7O

>  <MolWeight> (851)
461.51782

>  <Item Name> (851)
SGI-1027

>  <Catalog Number> (851)
S7276

>  <Synonyms> (851)
DNA Methyltransferase Inhibitor II

>  <Target> (851)
DNA Methyltransferase

>  <Form> (851)
Free Base

>  <URL> (851)
http://www.selleckchem.com/products/sgi-1027.html

>  <CAS Number> (851)
1020149-73-8

>  <ALogP> (851)
4.718

>  <HBA_Count> (851)
4

>  <HBD_Count> (851)
4

>  <Num_RotatableBonds> (851)
6

>  <Name> (851)
SGI-1027.cdx

$$$$
ETP-46464.cdx
csChFnd80/05221716292D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (852)
1597

>  <Formula> (852)
C30H22N4O2

>  <MolWeight> (852)
470.52128

>  <Item Name> (852)
ETP-46464

>  <Catalog Number> (852)
S8050

>  <Synonyms> (852)
N/A

>  <Target> (852)
mTOR

>  <Form> (852)
Free Base

>  <URL> (852)
http://www.selleckchem.com/products/etp-46464.html

>  <CAS Number> (852)
1345675-02-6

>  <ALogP> (852)
5.813

>  <HBA_Count> (852)
4

>  <HBD_Count> (852)
0

>  <Num_RotatableBonds> (852)
3

>  <Name> (852)
ETP-46464.cdx

$$$$
Golgicide A.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (853)
1598

>  <Formula> (853)
C17H14F2N2

>  <MolWeight> (853)
284.3032664

>  <Item Name> (853)
Golgicide A

>  <Catalog Number> (853)
S7266

>  <Synonyms> (853)
N/A

>  <Target> (853)
ATPase

>  <Form> (853)
Free Base

>  <URL> (853)
http://www.selleckchem.com/products/golgicide-a.html

>  <CAS Number> (853)
1139889-93-2

>  <ALogP> (853)
3.253

>  <HBA_Count> (853)
1

>  <HBD_Count> (853)
1

>  <Num_RotatableBonds> (853)
1

>  <Name> (853)
Golgicide A.cdx

$$$$
XL388.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8480    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3383    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (854)
1599

>  <Formula> (854)
C23H22FN3O4S

>  <MolWeight> (854)
455.5018832

>  <Item Name> (854)
XL388

>  <Catalog Number> (854)
S7035

>  <Synonyms> (854)
N/A

>  <Target> (854)
mTOR

>  <Form> (854)
Free Base

>  <URL> (854)
http://www.selleckchem.com/products/xl388.html

>  <CAS Number> (854)
1251156-08-7

>  <ALogP> (854)
3.007

>  <HBA_Count> (854)
5

>  <HBD_Count> (854)
1

>  <Num_RotatableBonds> (854)
3

>  <Name> (854)
XL388.cdx

$$$$
CO-1686(AVL-301).cdx
csChFnd80/05221716292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 14  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (855)
1600

>  <Formula> (855)
C27H28F3N7O3

>  <MolWeight> (855)
555.5515296

>  <Item Name> (855)
Rociletinib (CO-1686, AVL-301)

>  <Catalog Number> (855)
S7284

>  <Synonyms> (855)
CNX-419, AVL-301

>  <Target> (855)
EGFR

>  <Form> (855)
Free Base

>  <URL> (855)
http://www.selleckchem.com/products/co-1686.html

>  <CAS Number> (855)
1374640-70-6

>  <ALogP> (855)
4.334

>  <HBA_Count> (855)
5

>  <HBD_Count> (855)
3

>  <Num_RotatableBonds> (855)
9

>  <Name> (855)
CO-1686(AVL-301).cdx

$$$$
EHop-016.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6626    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8778    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
  8 22  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (856)
1601

>  <Formula> (856)
C25H30N6O

>  <MolWeight> (856)
430.5453

>  <Item Name> (856)
EHop-016

>  <Catalog Number> (856)
S7319

>  <Synonyms> (856)
N/A

>  <Target> (856)
Rac

>  <Form> (856)
Free Base

>  <URL> (856)
http://www.selleckchem.com/products/ehop-016.html

>  <CAS Number> (856)
1380432-32-5

>  <ALogP> (856)
4.407

>  <HBA_Count> (856)
3

>  <HBD_Count> (856)
2

>  <Num_RotatableBonds> (856)
8

>  <Name> (856)
EHop-016.cdx

$$$$
KPT-185.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    5.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9806    6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0342    4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (857)
1602

>  <Formula> (857)
C16H16F3N3O3

>  <MolWeight> (857)
355.3117496

>  <Item Name> (857)
KPT-185

>  <Catalog Number> (857)
S7125

>  <Synonyms> (857)
N/A

>  <Target> (857)
CRM1

>  <Form> (857)
Free Base

>  <URL> (857)
http://www.selleckchem.com/products/kpt-185.html

>  <CAS Number> (857)
1333151-73-7

>  <ALogP> (857)
2.923

>  <HBA_Count> (857)
5

>  <HBD_Count> (857)
0

>  <Num_RotatableBonds> (857)
7

>  <Name> (857)
KPT-185.cdx

$$$$
KPT-276.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    8.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    6.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7240    7.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    8.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9364    8.6294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0763    7.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  1 12  1  0  0  0  0
  3 16  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (858)
1603

>  <Formula> (858)
C16H10F8N4O

>  <MolWeight> (858)
426.2640256

>  <Item Name> (858)
KPT-276

>  <Catalog Number> (858)
S7251

>  <Synonyms> (858)
N/A

>  <Target> (858)
CRM1

>  <Form> (858)
Free Base

>  <URL> (858)
http://www.selleckchem.com/products/kpt-276.html

>  <CAS Number> (858)
1421919-75-6

>  <ALogP> (858)
3.025

>  <HBA_Count> (858)
3

>  <HBD_Count> (858)
0

>  <Num_RotatableBonds> (858)
5

>  <Name> (858)
KPT-276.cdx

$$$$
Skepinone-L.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    5.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982    5.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2493    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2228    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.3511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    4.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736    3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1970    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9434    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9496    4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5524    0.7625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8498    2.0548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  2  0  0  0  0
  3 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  6  0  0  0
 14 17  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (859)
1604

>  <Formula> (859)
C24H21F2NO4

>  <MolWeight> (859)
425.4246464

>  <Item Name> (859)
Skepinone-L

>  <Catalog Number> (859)
S7214

>  <Synonyms> (859)
N/A

>  <Target> (859)
p38 MAPK

>  <Form> (859)
Free Base

>  <URL> (859)
http://www.selleckchem.com/products/skepinone-l.html

>  <CAS Number> (859)
1221485-83-1

>  <ALogP> (859)
4.729

>  <HBA_Count> (859)
2

>  <HBD_Count> (859)
3

>  <Num_RotatableBonds> (859)
6

>  <Name> (859)
Skepinone-L.cdx

$$$$
Emtricitabine.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (860)
1657

>  <Formula> (860)
C8H10FN3O3S

>  <MolWeight> (860)
247.2467032

>  <Item Name> (860)
Emtricitabine

>  <Catalog Number> (860)
S1704

>  <Synonyms> (860)
Atripla

>  <Target> (860)
Reverse Transcriptase

>  <Form> (860)
Free Base

>  <URL> (860)
http://www.selleckchem.com/products/Emtricitabine.html

>  <CAS Number> (860)
143491-57-0

>  <ALogP> (860)
-0.68

>  <HBA_Count> (860)
3

>  <HBD_Count> (860)
2

>  <Num_RotatableBonds> (860)
2

>  <Name> (860)
Emtricitabine.cdx

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/05221716292D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (861)
1673

>  <Formula> (861)
C22H29FN3O9P

>  <MolWeight> (861)
529.4525242

>  <Item Name> (861)
Sofosbuvir(PSI-7977)

>  <Catalog Number> (861)
S2794

>  <Synonyms> (861)
N/A

>  <Target> (861)
DNA/RNA Synthesis

>  <Form> (861)
Free Base

>  <URL> (861)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

>  <CAS Number> (861)
1190307-88-0

>  <ALogP> (861)
0.921

>  <HBA_Count> (861)
7

>  <HBD_Count> (861)
3

>  <Num_RotatableBonds> (861)
11

>  <Name> (861)
Sofosbuvir(PSI-7977).cdx

$$$$
bms-345541.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (862)
1680

>  <Formula> (862)
C14H17N5

>  <MolWeight> (862)
255.31828

>  <Item Name> (862)
bms-345541

>  <Catalog Number> (862)
S8044

>  <Synonyms> (862)
N/A

>  <Target> (862)
I¦ÊB/IKK

>  <Form> (862)
Free Base

>  <URL> (862)
http://www.selleckchem.com/products/bms-345541.html

>  <CAS Number> (862)
445430-58-0

>  <ALogP> (862)
1.472

>  <HBA_Count> (862)
2

>  <HBD_Count> (862)
2

>  <Num_RotatableBonds> (862)
3

>  <Name> (862)
bms-345541.cdx

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/05221716292D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   10.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    9.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (863)
1682

>  <Formula> (863)
C34H44N4O4

>  <MolWeight> (863)
572.73756

>  <Item Name> (863)
EPZ-6438 (E7438)

>  <Catalog Number> (863)
S7128

>  <Synonyms> (863)
E7438

>  <Target> (863)
Histone Methyltransferase

>  <Form> (863)
Free Base

>  <URL> (863)
http://www.selleckchem.com/products/epz-6438.html

>  <CAS Number> (863)
1403254-99-8

>  <ALogP> (863)
3.506

>  <HBA_Count> (863)
4

>  <HBD_Count> (863)
2

>  <Num_RotatableBonds> (863)
9

>  <Name> (863)
EPZ-6438 (E7438).cdx

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/05221716292D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4411    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    8.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    1.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 12 11  1  6  0  0  0
  5  9  1  1  0  0  0
  1 24  1  1  0  0  0
  2 25  1  1  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (864)
1684

>  <Formula> (864)
C36H53N7O6

>  <MolWeight> (864)
679.84932

>  <Item Name> (864)
Telaprevir (VX-950)

>  <Catalog Number> (864)
S1538

>  <Synonyms> (864)
LY-570310, MP-424

>  <Target> (864)
HCV Protease

>  <Form> (864)
Free Base

>  <URL> (864)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

>  <CAS Number> (864)
402957-28-2

>  <ALogP> (864)
2.685

>  <HBA_Count> (864)
8

>  <HBD_Count> (864)
4

>  <Num_RotatableBonds> (864)
14

>  <Name> (864)
TELAPREVIR (VX-950).cdx

$$$$
IOWH 032.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    0.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9094    2.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2636    4.8232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (865)
1685

>  <Formula> (865)
C22H15Br2N3O4

>  <MolWeight> (865)
545.1802

>  <Item Name> (865)
IOWH 032

>  <Catalog Number> (865)
S7329

>  <Synonyms> (865)
N/A

>  <Target> (865)
CFTR

>  <Form> (865)
Free Base

>  <URL> (865)
http://www.selleckchem.com/products/iowh032.html

>  <CAS Number> (865)
1191252-49-9

>  <ALogP> (865)
5.233

>  <HBA_Count> (865)
5

>  <HBD_Count> (865)
2

>  <Num_RotatableBonds> (865)
6

>  <Name> (865)
IOWH 032.cdx

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1686

>  <Formula> (866)
C20H22N2O5

>  <MolWeight> (866)
370.39908

>  <Item Name> (866)
RVX-208(RVX-000222)

>  <Catalog Number> (866)
S7295

>  <Synonyms> (866)
RVX-000222

>  <Target> (866)
Epigenetic Reader Domain

>  <Form> (866)
Free Base

>  <URL> (866)
http://www.selleckchem.com/products/rvx-208.html

>  <CAS Number> (866)
1044870-39-4

>  <ALogP> (866)
2.877

>  <HBA_Count> (866)
5

>  <HBD_Count> (866)
2

>  <Num_RotatableBonds> (866)
6

>  <Name> (866)
RVX-208(RVX-000222).cdx

$$$$
XL019.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    8.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  1  0  0  0
M  END
>  <Mol_ID> (867)
1687

>  <Formula> (867)
C25H28N6O2

>  <MolWeight> (867)
444.52882

>  <Item Name> (867)
XL019

>  <Catalog Number> (867)
S7036

>  <Synonyms> (867)
N/A

>  <Target> (867)
JAK

>  <Form> (867)
Free Base

>  <URL> (867)
http://www.selleckchem.com/products/xl019.html

>  <CAS Number> (867)
945755-56-6

>  <ALogP> (867)
3.106

>  <HBA_Count> (867)
4

>  <HBD_Count> (867)
3

>  <Num_RotatableBonds> (867)
6

>  <Name> (867)
XL019.cdx

$$$$
CFTRinh 172.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    6.4908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    3.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    5.5963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    2.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4798    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6902    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8366    2.7847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0826    1.2460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5439    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (868)
1690

>  <Formula> (868)
C18H10F3NO3S2

>  <MolWeight> (868)
409.4021096

>  <Item Name> (868)
CFTRinh 172

>  <Catalog Number> (868)
S7139

>  <Synonyms> (868)
CFTR inhibitor 172

>  <Target> (868)
CFTR

>  <Form> (868)
Free Base

>  <URL> (868)
http://www.selleckchem.com/products/cftrinh-172.html

>  <CAS Number> (868)
307510-92-5

>  <ALogP> (868)
5.195

>  <HBA_Count> (868)
2

>  <HBD_Count> (868)
0

>  <Num_RotatableBonds> (868)
4

>  <Name> (868)
CFTRinh 172.cdx

$$$$
SSR128129E (SSR).cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    6.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    3.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1607    4.1112    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3687    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 18 25  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (869)
1691

>  <Formula> (869)
C18H15N2NaO4

>  <MolWeight> (869)
346.31247

>  <Item Name> (869)
SSR128129E (SSR)

>  <Catalog Number> (869)
S7167

>  <Synonyms> (869)
SSR

>  <Target> (869)
FGFR

>  <Form> (869)
Free Base

>  <URL> (869)
http://www.selleckchem.com/products/ssr128129e.html

>  <CAS Number> (869)
848318-25-2

>  <ALogP> (869)
2.802

>  <HBA_Count> (869)
4

>  <HBD_Count> (869)
1

>  <Num_RotatableBonds> (869)
5

>  <Name> (869)
SSR128129E (SSR).cdx

$$$$
TAK-632.cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    6.8668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    5.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    3.0674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4160    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8036    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 16 17  3  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (870)
1692

>  <Formula> (870)
C27H18F4N4O3S

>  <MolWeight> (870)
554.5154328

>  <Item Name> (870)
TAK-632

>  <Catalog Number> (870)
S7291

>  <Synonyms> (870)
N/A

>  <Target> (870)
Raf

>  <Form> (870)
Free Base

>  <URL> (870)
http://www.selleckchem.com/products/tak-632.html

>  <CAS Number> (870)
1228591-30-7

>  <ALogP> (870)
5.74

>  <HBA_Count> (870)
4

>  <HBD_Count> (870)
2

>  <Num_RotatableBonds> (870)
8

>  <Name> (870)
TAK-632.cdx

$$$$
Tasisulam (LY573636).cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2368    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    2.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    2.8008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    4.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    1.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    2.9291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7659    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4492    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4505    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8743    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.0041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 10  4  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (871)
1693

>  <Formula> (871)
C11H6BrCl2NO3S2

>  <MolWeight> (871)
415.11024

>  <Item Name> (871)
Tasisulam (LY573636)

>  <Catalog Number> (871)
S7326

>  <Synonyms> (871)
LY573636

>  <Target> (871)
Caspase

>  <Form> (871)
Free Base

>  <URL> (871)
http://www.selleckchem.com/products/tasisulam.html

>  <CAS Number> (871)
519055-62-0

>  <ALogP> (871)
3.872

>  <HBA_Count> (871)
3

>  <HBD_Count> (871)
1

>  <Num_RotatableBonds> (871)
3

>  <Name> (871)
Tasisulam (LY573636).cdx

$$$$
UNC1999.cdx
csChFnd80/05221716292D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9517    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (872)
1694

>  <Formula> (872)
C33H43N7O2

>  <MolWeight> (872)
569.74022

>  <Item Name> (872)
UNC1999

>  <Catalog Number> (872)
S7165

>  <Synonyms> (872)
N/A

>  <Target> (872)
Histone Methyltransferase

>  <Form> (872)
Free Base

>  <URL> (872)
http://www.selleckchem.com/products/unc1999.html

>  <CAS Number> (872)
1431612-23-5

>  <ALogP> (872)
4.629

>  <HBA_Count> (872)
4

>  <HBD_Count> (872)
2

>  <Num_RotatableBonds> (872)
9

>  <Name> (872)
UNC1999.cdx

$$$$
GSK2606414.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.2260    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    5.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135    6.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4270    7.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    7.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    5.8956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646    6.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7445    4.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1069    5.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169    6.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4545    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0921    7.2043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8068    6.2144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    4.4997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (873)
1695

>  <Formula> (873)
C24H20F3N5O

>  <MolWeight> (873)
451.4437096

>  <Item Name> (873)
GSK2606414

>  <Catalog Number> (873)
S7307

>  <Synonyms> (873)
N/A

>  <Target> (873)
PERK

>  <Form> (873)
Free Base

>  <URL> (873)
http://www.selleckchem.com/products/gsk2606414.html

>  <CAS Number> (873)
1337531-36-8

>  <ALogP> (873)
4.103

>  <HBA_Count> (873)
3

>  <HBD_Count> (873)
1

>  <Num_RotatableBonds> (873)
4

>  <Name> (873)
GSK2606414.cdx

$$$$
JIB04 (NSC693627).cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (874)
1696

>  <Formula> (874)
C17H13ClN4

>  <MolWeight> (874)
308.76492

>  <Item Name> (874)
JIB04 (NSC693627)

>  <Catalog Number> (874)
S7281

>  <Synonyms> (874)
NSC693627

>  <Target> (874)
Histone demethylases

>  <Form> (874)
Free Base

>  <URL> (874)
http://www.selleckchem.com/products/jib-04.html

>  <CAS Number> (874)
199596-05-9

>  <ALogP> (874)
4.424

>  <HBA_Count> (874)
3

>  <HBD_Count> (874)
1

>  <Num_RotatableBonds> (874)
4

>  <Name> (874)
JIB04 (NSC693627).cdx

$$$$
ZCL 278.cdx
csChFnd80/05221716292D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    5.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    5.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (875)
1697

>  <Formula> (875)
C21H19BrClN5O4S2

>  <MolWeight> (875)
584.89366

>  <Item Name> (875)
ZCL 278

>  <Catalog Number> (875)
S7293

>  <Synonyms> (875)
N/A

>  <Target> (875)
Rho

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/zcl278.html

>  <CAS Number> (875)
587841-73-4

>  <ALogP> (875)
4.809

>  <HBA_Count> (875)
6

>  <HBD_Count> (875)
3

>  <Num_RotatableBonds> (875)
9

>  <Name> (875)
ZCL 278.cdx

$$$$
AVL-292.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (876)
1698

>  <Formula> (876)
C22H22FN5O3

>  <MolWeight> (876)
423.4401832

>  <Item Name> (876)
CC-292 (AVL-292)

>  <Catalog Number> (876)
S7173

>  <Synonyms> (876)
CC-292

>  <Target> (876)
BTK

>  <Form> (876)
Free Base

>  <URL> (876)
http://www.selleckchem.com/products/avl-292.html

>  <CAS Number> (876)
1202757-89-8

>  <ALogP> (876)
4.087

>  <HBA_Count> (876)
5

>  <HBD_Count> (876)
3

>  <Num_RotatableBonds> (876)
10

>  <Name> (876)
AVL-292.cdx

$$$$
Mdivi-1.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6495    0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    6.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582    7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    4.9496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.0284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1699

>  <Formula> (877)
C15H10Cl2N2O2S

>  <MolWeight> (877)
353.2231

>  <Item Name> (877)
Mdivi-1

>  <Catalog Number> (877)
S7162

>  <Synonyms> (877)
N/A

>  <Target> (877)
Dynamin

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/mdivi-1.html

>  <CAS Number> (877)
338967-87-6

>  <ALogP> (877)
4.943

>  <HBA_Count> (877)
3

>  <HBD_Count> (877)
0

>  <Num_RotatableBonds> (877)
2

>  <Name> (877)
Mdivi-1.cdx

$$$$
MM-102.cdx
csChFnd80/05221716292D

 48 50  0  0  0  0  0  0  0  0999 V2000
    8.6543   11.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919   10.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661    9.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   10.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524   11.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    8.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937    7.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8083    9.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7983    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1506    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4359    6.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1405    7.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4928    7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8552    9.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652   10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4259    5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2074    9.5632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    7.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1037    6.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    8.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    8.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    3.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    8.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 15 23  1  0  0  0  0
 20 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (878)
1700

>  <Formula> (878)
C35H49F2N7O4

>  <MolWeight> (878)
669.8048664

>  <Item Name> (878)
MM-102

>  <Catalog Number> (878)
S7265

>  <Synonyms> (878)
HMTase Inhibitor IX

>  <Target> (878)
Histone Methyltransferase

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/mm-102.html

>  <CAS Number> (878)
1417329-24-8

>  <ALogP> (878)
4.419

>  <HBA_Count> (878)
4

>  <HBD_Count> (878)
6

>  <Num_RotatableBonds> (878)
17

>  <Name> (878)
MM-102.cdx

$$$$
Pacritinib (SB1518).cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  4 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
M  END
>  <Mol_ID> (879)
1701

>  <Formula> (879)
C28H32N4O3

>  <MolWeight> (879)
472.57868

>  <Item Name> (879)
Pacritinib (SB1518)

>  <Catalog Number> (879)
S8057

>  <Synonyms> (879)
N/A

>  <Target> (879)
JAK

>  <Form> (879)
Free Base

>  <URL> (879)
http://www.selleckchem.com/products/pacritinib-sb1518.html

>  <CAS Number> (879)
937272-79-2

>  <ALogP> (879)
4.547

>  <HBA_Count> (879)
5

>  <HBD_Count> (879)
1

>  <Num_RotatableBonds> (879)
4

>  <Name> (879)
Pacritinib (SB1518).cdx

$$$$
Rilpivirine.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.2000    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
 11  2  2  0  0  0  0
 13  2  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  1  0  0  0  0
 17  4  1  0  0  0  0
 14  6  1  0  0  0  0
 28  6  1  0  0  0  0
 15  7  2  0  0  0  0
 27  7  1  0  0  0  0
  8 10  3  0  0  0  0
  9 12  3  0  0  0  0
 10 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 21 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 19 16  1  0  0  0  0
 22 17  2  0  0  0  0
 18 19  2  0  0  0  0
 20 24  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (880)
1702

>  <Formula> (880)
C22H18N6

>  <MolWeight> (880)
366.41852

>  <Item Name> (880)
Rilpivirine

>  <Catalog Number> (880)
S7303

>  <Synonyms> (880)
R278474, TMC278

>  <Target> (880)
Reverse Transcriptase

>  <Form> (880)
Free Base

>  <URL> (880)
http://www.selleckchem.com/products/rilpivirine.html

>  <CAS Number> (880)
500287-72-9

>  <ALogP> (880)
5.409

>  <HBA_Count> (880)
2

>  <HBD_Count> (880)
2

>  <Num_RotatableBonds> (880)
5

>  <Name> (880)
Rilpivirine.cdx

$$$$
JSH-23.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  7  9  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (881)
1703

>  <Formula> (881)
C16H20N2

>  <MolWeight> (881)
240.3434

>  <Item Name> (881)
JSH-23

>  <Catalog Number> (881)
S7351

>  <Synonyms> (881)
N/A

>  <Target> (881)
NF-¦ÊB

>  <Form> (881)
Free Base

>  <URL> (881)
http://www.selleckchem.com/products/jsh-23.html

>  <CAS Number> (881)
749886-87-1

>  <ALogP> (881)
3.739

>  <HBA_Count> (881)
0

>  <HBD_Count> (881)
2

>  <Num_RotatableBonds> (881)
5

>  <Name> (881)
JSH-23.cdx

$$$$
Sorafenib.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    6.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0459    7.2294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459    9.6543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    9.1443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    5.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    5.6361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
 10  1  2  0  0  0  0
 17  2  1  0  0  0  0
 18  2  1  0  0  0  0
 19  2  1  0  0  0  0
  3  6  1  0  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  5  1  0  0  0  0
 15  4  2  0  0  0  0
 21  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
 20  8  2  0  0  0  0
 26  8  1  0  0  0  0
 22  9  1  0  0  0  0
 13 10  1  0  0  0  0
 11 24  2  0  0  0  0
 12 16  1  0  0  0  0
 27 12  2  0  0  0  0
 25 13  2  0  0  0  0
 16 23  1  0  0  0  0
 25 20  1  0  0  0  0
 32 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  2  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 27  1  0  0  0  0
 31 28  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (882)
1704

>  <Formula> (882)
C21H16ClF3N4O3

>  <MolWeight> (882)
464.8249496

>  <Item Name> (882)
Sorafenib

>  <Catalog Number> (882)
S7397

>  <Synonyms> (882)
BAY 43-9006

>  <Target> (882)
Raf

>  <Form> (882)
Free Base

>  <URL> (882)
http://www.selleckchem.com/products/sorafenib.html

>  <CAS Number> (882)
284461-73-0

>  <ALogP> (882)
4.175

>  <HBA_Count> (882)
4

>  <HBD_Count> (882)
3

>  <Num_RotatableBonds> (882)
6

>  <Name> (882)
Sorafenib.cdx

$$$$
RG2833 (RGFP109).cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (883)
1705

>  <Formula> (883)
C20H25N3O2

>  <MolWeight> (883)
339.4314

>  <Item Name> (883)
RG2833 (RGFP109)

>  <Catalog Number> (883)
S7292

>  <Synonyms> (883)
N/A

>  <Target> (883)
HDAC

>  <Form> (883)
Free Base

>  <URL> (883)
http://www.selleckchem.com/products/rg2833-rgfp109.html

>  <CAS Number> (883)
1215493-56-3

>  <ALogP> (883)
2.895

>  <HBA_Count> (883)
2

>  <HBD_Count> (883)
3

>  <Num_RotatableBonds> (883)
8

>  <Name> (883)
RG2833 (RGFP109).cdx

$$$$
PF-562271.cdx
csChFnd80/05221716292D

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    2.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    5.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    4.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (884)
1706

>  <Formula> (884)
C21H21ClF3N7O3S

>  <MolWeight> (884)
543.9497496

>  <Item Name> (884)
PF-562271 HCl

>  <Catalog Number> (884)
S7357

>  <Synonyms> (884)
N/A

>  <Target> (884)
FAK

>  <Form> (884)
Hydrochloride

>  <URL> (884)
http://www.selleckchem.com/products/pf-562271-hcl.html

>  <ALogP> (884)
2.873

>  <HBA_Count> (884)
6

>  <HBD_Count> (884)
3

>  <Num_RotatableBonds> (884)
8

>  <Name> (884)
PF-562271.cdx

$$$$
TG003.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.2922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (885)
1708

>  <Formula> (885)
C13H15NO2S

>  <MolWeight> (885)
249.3287

>  <Item Name> (885)
TG003

>  <Catalog Number> (885)
S7320

>  <Synonyms> (885)
N/A

>  <Target> (885)
CDK

>  <Form> (885)
Free Base

>  <URL> (885)
http://www.selleckchem.com/products/tg003.html

>  <CAS Number> (885)
300801-52-9

>  <ALogP> (885)
3.024

>  <HBA_Count> (885)
2

>  <HBD_Count> (885)
0

>  <Num_RotatableBonds> (885)
3

>  <Name> (885)
TG003.cdx

$$$$
WZ4003.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (886)
1709

>  <Formula> (886)
C25H29ClN6O3

>  <MolWeight> (886)
496.98916

>  <Item Name> (886)
WZ4003

>  <Catalog Number> (886)
S7317

>  <Synonyms> (886)
N/A

>  <Target> (886)
AMPK

>  <Form> (886)
Free Base

>  <URL> (886)
http://www.selleckchem.com/products/wz4003.html

>  <CAS Number> (886)
1214265-58-3

>  <ALogP> (886)
4.776

>  <HBA_Count> (886)
5

>  <HBD_Count> (886)
2

>  <Num_RotatableBonds> (886)
8

>  <Name> (886)
WZ4003.cdx

$$$$
KPT-330.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    8.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9300    6.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405    7.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6185    6.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965    6.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2603    6.0594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7620    7.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8810    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4982    8.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  1 12  1  0  0  0  0
  3 16  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (887)
1711

>  <Formula> (887)
C17H11F6N7O

>  <MolWeight> (887)
443.3059592

>  <Item Name> (887)
Selinexor (KPT-330)

>  <Catalog Number> (887)
S7252

>  <Synonyms> (887)
N/A

>  <Target> (887)
CRM1

>  <Form> (887)
Free Base

>  <URL> (887)
http://www.selleckchem.com/products/kpt-330.html

>  <CAS Number> (887)
1393477-72-9

>  <ALogP> (887)
2.345

>  <HBA_Count> (887)
5

>  <HBD_Count> (887)
2

>  <Num_RotatableBonds> (887)
7

>  <Name> (887)
KPT-330.cdx

$$$$
NMS-873.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.9647    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3098    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0445    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    5.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413    4.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511    5.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7511    6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8143    7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5353    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (888)
1712

>  <Formula> (888)
C27H28N4O3S2

>  <MolWeight> (888)
520.66622

>  <Item Name> (888)
NMS-873

>  <Catalog Number> (888)
S7285

>  <Synonyms> (888)
N/A

>  <Target> (888)
p97

>  <Form> (888)
Free Base

>  <URL> (888)
http://www.selleckchem.com/products/nms-873.html

>  <CAS Number> (888)
1418013-75-8

>  <ALogP> (888)
5.602

>  <HBA_Count> (888)
6

>  <HBD_Count> (888)
0

>  <Num_RotatableBonds> (888)
8

>  <Name> (888)
NMS-873.cdx

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (889)
1713

>  <Formula> (889)
C17H16O4

>  <MolWeight> (889)
284.30654

>  <Item Name> (889)
Caffeic acid phenethyl ester(CAPE)

>  <Catalog Number> (889)
S7414

>  <Synonyms> (889)
CAPE, Phenylethyl Caffeate

>  <Target> (889)
NF-¦ÊB

>  <Form> (889)
Free Base

>  <URL> (889)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

>  <CAS Number> (889)
104594-70-9

>  <ALogP> (889)
3.573

>  <HBA_Count> (889)
2

>  <HBD_Count> (889)
2

>  <Num_RotatableBonds> (889)
6

>  <Name> (889)
Caffeic acid phenethyl ester(CAPE).cdx

$$$$
LGK-974.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (890)
1714

>  <Formula> (890)
C23H20N6O

>  <MolWeight> (890)
396.4445

>  <Item Name> (890)
LGK-974

>  <Catalog Number> (890)
S7143

>  <Synonyms> (890)
N/A

>  <Target> (890)
Wnt/beta-catenin

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/lgk-974.html

>  <CAS Number> (890)
1243244-14-5

>  <ALogP> (890)
2.098

>  <HBA_Count> (890)
6

>  <HBD_Count> (890)
1

>  <Num_RotatableBonds> (890)
5

>  <Name> (890)
LGK-974.cdx

$$$$
AZ20.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 25  1  0  0  0  0
 15 29  1  1  0  0  0
M  END
>  <Mol_ID> (891)
1719

>  <Formula> (891)
C21H24N4O3S

>  <MolWeight> (891)
412.50526

>  <Item Name> (891)
AZ20

>  <Catalog Number> (891)
S7050

>  <Synonyms> (891)
N/A

>  <Target> (891)
ATM/ATR

>  <Form> (891)
Free Base

>  <URL> (891)
http://www.selleckchem.com/products/az20.html

>  <CAS Number> (891)
1233339-22-4

>  <ALogP> (891)
3.038

>  <HBA_Count> (891)
5

>  <HBD_Count> (891)
1

>  <Num_RotatableBonds> (891)
4

>  <Name> (891)
AZ20.cdx

$$$$
CNX-774.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.6373   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (892)
1720

>  <Formula> (892)
C26H22FN7O3

>  <MolWeight> (892)
499.4963832

>  <Item Name> (892)
CNX-774

>  <Catalog Number> (892)
S7257

>  <Synonyms> (892)
N/A

>  <Target> (892)
BTK

>  <Form> (892)
Free Base

>  <URL> (892)
http://www.selleckchem.com/products/cnx-774.html

>  <CAS Number> (892)
1202759-32-7

>  <ALogP> (892)
4.281

>  <HBA_Count> (892)
6

>  <HBD_Count> (892)
4

>  <Num_RotatableBonds> (892)
9

>  <Name> (892)
CNX-774.cdx

$$$$
LM-3096 IWP L6.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  8 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  8  1  0  0  0  0
M  END
>  <Mol_ID> (893)
1721

>  <Formula> (893)
C25H20N4O2S2

>  <MolWeight> (893)
472.5819

>  <Item Name> (893)
IWP L6

>  <Catalog Number> (893)
S7301

>  <Synonyms> (893)
Porcn Inhibitor III

>  <Target> (893)
Wnt/beta-catenin

>  <Form> (893)
Free Base

>  <URL> (893)
http://www.selleckchem.com/products/iwp-l6.html

>  <CAS Number> (893)
1427782-89-5

>  <ALogP> (893)
4.072

>  <HBA_Count> (893)
4

>  <HBD_Count> (893)
1

>  <Num_RotatableBonds> (893)
6

>  <Name> (893)
LM-3096 IWP L6.cdx

$$$$
SGC-CBP30.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    2.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    4.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9233    5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    7.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    0.0918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 13  1  0  0  0  0
M  END
>  <Mol_ID> (894)
1722

>  <Formula> (894)
C28H33ClN4O3

>  <MolWeight> (894)
509.03962

>  <Item Name> (894)
SGC-CBP30

>  <Catalog Number> (894)
S7256

>  <Synonyms> (894)
N/A

>  <Target> (894)
Epigenetic Reader Domain

>  <Form> (894)
Free Base

>  <URL> (894)
http://www.selleckchem.com/products/sgc-cbp30.html

>  <ALogP> (894)
5.22

>  <HBA_Count> (894)
5

>  <HBD_Count> (894)
0

>  <Num_RotatableBonds> (894)
8

>  <Name> (894)
SGC-CBP30.cdx

$$$$
VE-822.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   10.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   12.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   11.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    9.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   10.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   11.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224   10.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2453   11.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6376   11.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (895)
1723

>  <Formula> (895)
C24H25N5O3S

>  <MolWeight> (895)
463.552

>  <Item Name> (895)
VE-822

>  <Catalog Number> (895)
S7102

>  <Synonyms> (895)
N/A

>  <Target> (895)
ATM/ATR

>  <Form> (895)
Free Base

>  <URL> (895)
http://www.selleckchem.com/products/ve-822.html

>  <CAS Number> (895)
1232416-25-9

>  <ALogP> (895)
3.697

>  <HBA_Count> (895)
6

>  <HBD_Count> (895)
2

>  <Num_RotatableBonds> (895)
7

>  <Name> (895)
VE-822.cdx

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9176    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    3.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    5.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    4.5800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    3.3076    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6223    3.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (896)
1724

>  <Formula> (896)
C12H12N4O4S

>  <MolWeight> (896)
308.31308

>  <Item Name> (896)
AR-A014418

>  <Catalog Number> (896)
S7435

>  <Synonyms> (896)
GSK-3¦Â Inhibitor VIII

>  <Target> (896)
GSK-3

>  <Form> (896)
Free Base

>  <URL> (896)
http://www.selleckchem.com/products/ar-a014418.html

>  <CAS Number> (896)
487021-52-3

>  <ALogP> (896)
1.529

>  <HBA_Count> (896)
3

>  <HBD_Count> (896)
2

>  <Num_RotatableBonds> (896)
5

>  <Name> (896)
LM-3228 AR-A014418.cdx

$$$$
LM-3151 K 02288.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (897)
1725

>  <Formula> (897)
C20H20N2O4

>  <MolWeight> (897)
352.3838

>  <Item Name> (897)
K02288

>  <Catalog Number> (897)
S7359

>  <Synonyms> (897)
N/A

>  <Target> (897)
TGF-beta/Smad

>  <Form> (897)
Free Base

>  <URL> (897)
http://www.selleckchem.com/products/k02288.html

>  <CAS Number> (897)
1431985-92-0

>  <ALogP> (897)
3.217

>  <HBA_Count> (897)
4

>  <HBD_Count> (897)
2

>  <Num_RotatableBonds> (897)
5

>  <Name> (897)
LM-3151 K 02288.cdx

$$$$
GSK2656157.cdx
csChFnd80/05221716292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.1311    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    5.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    5.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    6.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853    7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    7.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    4.1789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    7.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    8.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    8.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   11.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   10.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   11.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   12.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   13.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   14.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   12.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   11.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (898)
1727

>  <Formula> (898)
C23H21FN6O

>  <MolWeight> (898)
416.4508432

>  <Item Name> (898)
GSK2656157

>  <Catalog Number> (898)
S7033

>  <Synonyms> (898)
N/A

>  <Target> (898)
PERK

>  <Form> (898)
Free Base

>  <URL> (898)
http://www.selleckchem.com/products/gsk2656157.html

>  <CAS Number> (898)
1337532-29-2

>  <ALogP> (898)
2.926

>  <HBA_Count> (898)
4

>  <HBD_Count> (898)
1

>  <Num_RotatableBonds> (898)
3

>  <Name> (898)
GSK2656157.cdx

$$$$
MK8745.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8273    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579    6.2850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (899)
1728

>  <Formula> (899)
C20H19ClFN5OS

>  <MolWeight> (899)
431.9141632

>  <Item Name> (899)
MK8745

>  <Catalog Number> (899)
S7065

>  <Synonyms> (899)
N/A

>  <Target> (899)
Aurora Kinase

>  <Form> (899)
Free Base

>  <URL> (899)
http://www.selleckchem.com/products/mk-8745.html

>  <CAS Number> (899)
885325-71-3

>  <ALogP> (899)
3.805

>  <HBA_Count> (899)
3

>  <HBD_Count> (899)
1

>  <Num_RotatableBonds> (899)
5

>  <Name> (899)
MK8745.cdx

$$$$
LM-3162.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5536    5.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    7.6923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    6.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    5.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    5.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    6.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    7.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    7.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208    8.7435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    6.1856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (900)
1730

>  <Formula> (900)
C18H12Cl2N4O4S

>  <MolWeight> (900)
451.28328

>  <Item Name> (900)
4EGI-1

>  <Catalog Number> (900)
S7369

>  <Synonyms> (900)
N/A

>  <Target> (900)
Others

>  <Form> (900)
Free Base

>  <URL> (900)
http://www.selleckchem.com/products/4egi-1.html

>  <CAS Number> (900)
315706-13-9

>  <ALogP> (900)
5.397

>  <HBA_Count> (900)
3

>  <HBD_Count> (900)
1

>  <Num_RotatableBonds> (900)
7

>  <Name> (900)
LM-3162.cdx

$$$$
FLI-06.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2907    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  6 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 21  1  0  0  0  0
  4 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  2 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (901)
1731

>  <Formula> (901)
C25H30N2O5

>  <MolWeight> (901)
438.5161

>  <Item Name> (901)
FLI-06

>  <Catalog Number> (901)
S7399

>  <Synonyms> (901)
N/A

>  <Target> (901)
Gamma-secretase

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/fli-06.html

>  <CAS Number> (901)
313967-18-9

>  <ALogP> (901)
4.32

>  <HBA_Count> (901)
3

>  <HBD_Count> (901)
1

>  <Num_RotatableBonds> (901)
5

>  <Name> (901)
FLI-06.cdx

$$$$
LEE011-2.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    8.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8516    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4614    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    4.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    2.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4614    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5542    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (902)
1732

>  <Formula> (902)
C23H30N8O

>  <MolWeight> (902)
434.5373

>  <Item Name> (902)
Ribociclib (LEE011)

>  <Catalog Number> (902)
S7440

>  <Synonyms> (902)
N/A

>  <Target> (902)
CDK

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/lee011.html

>  <CAS Number> (902)
1211441-98-3

>  <ALogP> (902)
2.9

>  <HBA_Count> (902)
4

>  <HBD_Count> (902)
2

>  <Num_RotatableBonds> (902)
5

>  <Name> (902)
LEE011-2.cdx

$$$$
Atglistatin.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (903)
1733

>  <Formula> (903)
C17H21N3O

>  <MolWeight> (903)
283.36814

>  <Item Name> (903)
Atglistatin

>  <Catalog Number> (903)
S7364

>  <Synonyms> (903)
N/A

>  <Target> (903)
Lipase

>  <Form> (903)
Free Base

>  <URL> (903)
http://www.selleckchem.com/products/atglistatin.html

>  <CAS Number> (903)
1469924-27-3

>  <ALogP> (903)
2.832

>  <HBA_Count> (903)
1

>  <HBD_Count> (903)
1

>  <Num_RotatableBonds> (903)
3

>  <Name> (903)
Atglistatin.cdx

$$$$
LM-3229 ME 0328.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
>  <Mol_ID> (904)
1735

>  <Formula> (904)
C19H19N3O2

>  <MolWeight> (904)
321.37306

>  <Item Name> (904)
ME0328

>  <Catalog Number> (904)
S7438

>  <Synonyms> (904)
N/A

>  <Target> (904)
PARP

>  <Form> (904)
Free Base

>  <URL> (904)
http://www.selleckchem.com/products/me0328.html

>  <CAS Number> (904)
1445251-22-8

>  <ALogP> (904)
2.213

>  <HBA_Count> (904)
3

>  <HBD_Count> (904)
2

>  <Num_RotatableBonds> (904)
5

>  <Name> (904)
LM-3229 ME 0328.cdx

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/05221716292D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9533    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (905)
1736

>  <Formula> (905)
C17H30N2O5

>  <MolWeight> (905)
342.4305

>  <Item Name> (905)
E-64d(Aloxistatin,Loxistatin£©

>  <Catalog Number> (905)
S7393

>  <Synonyms> (905)
E-64d

>  <Target> (905)
Cysteine Protease

>  <Form> (905)
Free Base

>  <URL> (905)
http://www.selleckchem.com/products/Aloxistatin.html

>  <CAS Number> (905)
88321-09-9

>  <ALogP> (905)
1.611

>  <HBA_Count> (905)
5

>  <HBD_Count> (905)
2

>  <Num_RotatableBonds> (905)
11

>  <Name> (905)
E-64d(Aloxistatin,Loxistatin£©.cdx

$$$$
BTB06584.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.1876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (906)
1737

>  <Formula> (906)
C19H12ClNO6S

>  <MolWeight> (906)
417.81968

>  <Item Name> (906)
BTB06584

>  <Catalog Number> (906)
S7460

>  <Synonyms> (906)
N/A

>  <Target> (906)
ATPase

>  <Form> (906)
Free Base

>  <URL> (906)
http://www.selleckchem.com/products/btb06584.html

>  <CAS Number> (906)
219793-45-0

>  <ALogP> (906)
4.923

>  <HBA_Count> (906)
4

>  <HBD_Count> (906)
0

>  <Num_RotatableBonds> (906)
6

>  <Name> (906)
BTB06584.cdx

$$$$
LM-3130 CW069.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1757    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (907)
1738

>  <Formula> (907)
C23H21IN2O3

>  <MolWeight> (907)
500.32891

>  <Item Name> (907)
CW069

>  <Catalog Number> (907)
S7336

>  <Synonyms> (907)
N/A

>  <Target> (907)
Microtubule Associated

>  <Form> (907)
Free Base

>  <URL> (907)
http://www.selleckchem.com/products/cw069.html

>  <ALogP> (907)
1.547

>  <HBA_Count> (907)
2

>  <HBD_Count> (907)
2

>  <Num_RotatableBonds> (907)
8

>  <Name> (907)
LM-3130 CW069.cdx

$$$$
LM-3230 NH125.cdx
csChFnd80/05221716292D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6314    6.0272    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2770    3.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4373    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  5  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 16 12  1  0  0  0  0
 13 14  1  0  0  0  0
 26 13  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 24 15  1  0  0  0  0
 17 16  1  0  0  0  0
 25 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 19  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
>  <Mol_ID> (908)
1739

>  <Formula> (908)
C27H45IN2

>  <MolWeight> (908)
524.56407

>  <Item Name> (908)
NH125

>  <Catalog Number> (908)
S7436

>  <Synonyms> (908)
N/A

>  <Target> (908)
CaMK

>  <Form> (908)
iodide

>  <URL> (908)
http://www.selleckchem.com/products/nh125.html

>  <CAS Number> (908)
278603-08-0

>  <ALogP> (908)
6.032

>  <HBA_Count> (908)
0

>  <HBD_Count> (908)
0

>  <Num_RotatableBonds> (908)
17

>  <Name> (908)
LM-3230 NH125.cdx

$$$$
NSC697923.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.0660    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.9152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    4.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3923    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    4.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (909)
1740

>  <Formula> (909)
C11H9NO5S

>  <MolWeight> (909)
267.25786

>  <Item Name> (909)
NSC697923

>  <Catalog Number> (909)
S7142

>  <Synonyms> (909)
N/A

>  <Target> (909)
E2 conjugating

>  <Form> (909)
Free Base

>  <URL> (909)
http://www.selleckchem.com/products/nsc697923.html

>  <CAS Number> (909)
343351-67-7

>  <ALogP> (909)
2.665

>  <HBA_Count> (909)
3

>  <HBD_Count> (909)
0

>  <Num_RotatableBonds> (909)
3

>  <Name> (909)
NSC697923.cdx

$$$$
LM-3166 PTC209.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.6520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1501    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (910)
1741

>  <Formula> (910)
C17H13Br2N5OS

>  <MolWeight> (910)
495.19102

>  <Item Name> (910)
PTC-209

>  <Catalog Number> (910)
S7372

>  <Synonyms> (910)
N/A

>  <Target> (910)
Others

>  <Form> (910)
Free Base

>  <URL> (910)
http://www.selleckchem.com/products/ptc-209.html

>  <CAS Number> (910)
315704-66-6

>  <ALogP> (910)
4.871

>  <HBA_Count> (910)
4

>  <HBD_Count> (910)
1

>  <Num_RotatableBonds> (910)
4

>  <Name> (910)
LM-3166 PTC209.cdx

$$$$
LM-3291 CK-636.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7456    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    4.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437    2.3911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
  8 20  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (911)
1742

>  <Formula> (911)
C16H16N2OS

>  <MolWeight> (911)
284.37604

>  <Item Name> (911)
CK-636

>  <Catalog Number> (911)
S7497

>  <Synonyms> (911)
CK-0944636

>  <Target> (911)
Microtubule Associated

>  <Form> (911)
Free Base

>  <URL> (911)
http://www.selleckchem.com/products/ck-636.html

>  <CAS Number> (911)
442632-72-6

>  <ALogP> (911)
3.335

>  <HBA_Count> (911)
1

>  <HBD_Count> (911)
2

>  <Num_RotatableBonds> (911)
4

>  <Name> (911)
LM-3291 CK-636.cdx

$$$$
1164470-53-4.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0621    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.3122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    4.0122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.5123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    2.4247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 11 12  1  0  0  0  0
  9 11  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (912)
1743

>  <Formula> (912)
C18H15Cl4N3OS

>  <MolWeight> (912)
463.2082

>  <Item Name> (912)
Sal003

>  <Catalog Number> (912)
S7437

>  <Synonyms> (912)
N/A

>  <Target> (912)
phosphatase

>  <Form> (912)
Free Base

>  <URL> (912)
http://www.selleckchem.com/products/sal003.html

>  <CAS Number> (912)
1164470-53-4

>  <ALogP> (912)
6.298

>  <HBA_Count> (912)
1

>  <HBD_Count> (912)
3

>  <Num_RotatableBonds> (912)
8

>  <Name> (912)
1164470-53-4.cdx

$$$$
LM-3264 Triapine.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  8  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
>  <Mol_ID> (913)
1744

>  <Formula> (913)
C7H9N5S

>  <MolWeight> (913)
195.24486

>  <Item Name> (913)
Triapine

>  <Catalog Number> (913)
S7470

>  <Synonyms> (913)
3-AP

>  <Target> (913)
DNA/RNA Synthesis

>  <Form> (913)
Free Base

>  <URL> (913)
http://www.selleckchem.com/products/triapine.html

>  <CAS Number> (913)
236392-56-6

>  <ALogP> (913)
0.331

>  <HBA_Count> (913)
2

>  <HBD_Count> (913)
3

>  <Num_RotatableBonds> (913)
3

>  <Name> (913)
LM-3264 Triapine.cdx

$$$$
UNC669.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (914)
1745

>  <Formula> (914)
C15H20BrN3O

>  <MolWeight> (914)
338.2428

>  <Item Name> (914)
UNC669

>  <Catalog Number> (914)
S7373

>  <Synonyms> (914)
N/A

>  <Target> (914)
Epigenetic Reader Domain

>  <Form> (914)
Free Base

>  <URL> (914)
http://www.selleckchem.com/products/unc669.html

>  <CAS Number> (914)
1314241-44-5

>  <ALogP> (914)
1.413

>  <HBA_Count> (914)
2

>  <HBD_Count> (914)
0

>  <Num_RotatableBonds> (914)
2

>  <Name> (914)
UNC669.cdx

$$$$
LM-3243 CRT0044876.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4357    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    4.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.7002    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8631    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (915)
1746

>  <Formula> (915)
C9H6N2O4

>  <MolWeight> (915)
206.15494

>  <Item Name> (915)
CRT0044876

>  <Catalog Number> (915)
S7449

>  <Synonyms> (915)
NSC 69877

>  <Target> (915)
DNA/RNA Synthesis

>  <Form> (915)
Free Base

>  <URL> (915)
http://www.selleckchem.com/products/crt0044876.html

>  <CAS Number> (915)
6960-45-8

>  <ALogP> (915)
1.939

>  <HBA_Count> (915)
1

>  <HBD_Count> (915)
1

>  <Num_RotatableBonds> (915)
2

>  <Name> (915)
LM-3243 CRT0044876.cdx

$$$$
LM-3053 SKLB1002.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (916)
1747

>  <Formula> (916)
C13H12N4O2S2

>  <MolWeight> (916)
320.38998

>  <Item Name> (916)
SKLB1002

>  <Catalog Number> (916)
S7258

>  <Synonyms> (916)
N/A

>  <Target> (916)
VEGFR

>  <Form> (916)
Free Base

>  <URL> (916)
http://www.selleckchem.com/products/sklb1002.html

>  <CAS Number> (916)
1225451-84-2

>  <ALogP> (916)
2.747

>  <HBA_Count> (916)
6

>  <HBD_Count> (916)
0

>  <Num_RotatableBonds> (916)
4

>  <Name> (916)
LM-3053 SKLB1002.cdx

$$$$
1-Azakenpaullone.cdx
csChFnd80/05221716292D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.5137    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    3.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    6.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    6.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    7.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786    0.7690    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    6.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  5  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 18  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13  9  2  0  0  0  0
 19 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <Mol_ID> (917)
1748

>  <Formula> (917)
C15H10BrN3O

>  <MolWeight> (917)
328.1634

>  <Item Name> (917)
1-Azakenpaullone

>  <Catalog Number> (917)
S7193

>  <Synonyms> (917)
N/A

>  <Target> (917)
GSK-3

>  <Form> (917)
Free Base

>  <URL> (917)
http://www.selleckchem.com/products/1-azakenpaullone.html

>  <CAS Number> (917)
676596-65-9

>  <ALogP> (917)
2.949

>  <HBA_Count> (917)
2

>  <HBD_Count> (917)
2

>  <Num_RotatableBonds> (917)
0

>  <Name> (917)
1-Azakenpaullone.cdx

$$$$
4E1RCat.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.2653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1777    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625    7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5644    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6048    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3137    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9363    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9767    4.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2273    1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    8.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    7.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    6.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625    6.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.6722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6226    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 13  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (918)
1749

>  <Formula> (918)
C28H18N2O6

>  <MolWeight> (918)
478.45232

>  <Item Name> (918)
4E1RCat

>  <Catalog Number> (918)
S7370

>  <Synonyms> (918)
N/A

>  <Target> (918)
Others

>  <Form> (918)
Free Base

>  <URL> (918)
http://www.selleckchem.com/products/4e1rcat.html

>  <CAS Number> (918)
328998-25-0

>  <ALogP> (918)
5.414

>  <HBA_Count> (918)
3

>  <HBD_Count> (918)
0

>  <Num_RotatableBonds> (918)
6

>  <Name> (918)
4E1RCat.cdx

$$$$
OTX015.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6699    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    6.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    7.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5824    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    8.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    7.6978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    6.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    9.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   10.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    9.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202    7.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    6.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    7.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    5.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769    4.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4067    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463    3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (919)
1751

>  <Formula> (919)
C25H22ClN5O2S

>  <MolWeight> (919)
491.99248

>  <Item Name> (919)
OTX015

>  <Catalog Number> (919)
S7360

>  <Synonyms> (919)
N/A

>  <Target> (919)
BET

>  <Form> (919)
Free Base

>  <URL> (919)
http://www.selleckchem.com/products/otx015.html

>  <CAS Number> (919)
202590-98-5

>  <ALogP> (919)
4.709

>  <HBA_Count> (919)
4

>  <HBD_Count> (919)
2

>  <Num_RotatableBonds> (919)
4

>  <Name> (919)
OTX015.cdx

$$$$
LM-3267.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (920)
1754

>  <Formula> (920)
C19H23N3O3

>  <MolWeight> (920)
341.40422

>  <Item Name> (920)
Nexturastat A

>  <Catalog Number> (920)
S7473

>  <Synonyms> (920)
N/A

>  <Target> (920)
Nexturastat A

>  <Form> (920)
Free Base

>  <URL> (920)
http://www.selleckchem.com/products/nexturastat-a.html

>  <CAS Number> (920)
1403783-31-2

>  <ALogP> (920)
3.079

>  <HBA_Count> (920)
2

>  <HBD_Count> (920)
2

>  <Num_RotatableBonds> (920)
7

>  <Name> (920)
LM-3267.cdx

$$$$
Z-VAD-FMK.cdx
csChFnd80/05221716292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  6  0  0  0
  3 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (921)
1755

>  <Formula> (921)
C22H30FN3O7

>  <MolWeight> (921)
467.4879032

>  <Item Name> (921)
Z-VAD-FMK

>  <Catalog Number> (921)
S7023

>  <Synonyms> (921)
N/A

>  <Target> (921)
Caspase

>  <Form> (921)
Free Base

>  <URL> (921)
http://www.selleckchem.com/products/z-vad-fmk.html

>  <CAS Number> (921)
187389-52-2

>  <ALogP> (921)
1.472

>  <HBA_Count> (921)
7

>  <HBD_Count> (921)
3

>  <Num_RotatableBonds> (921)
14

>  <Name> (921)
Z-VAD-FMK.cdx

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    8.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    7.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 12 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (922)
1756

>  <Formula> (922)
C21H18F3N3O3S2

>  <MolWeight> (922)
481.5111296

>  <Item Name> (922)
AGI-6780

>  <Catalog Number> (922)
S7241

>  <Synonyms> (922)
N/A

>  <Target> (922)
Dehydrogenase

>  <Form> (922)
Free Base

>  <URL> (922)
http://www.selleckchem.com/products/agi-6780.html

>  <CAS Number> (922)
1432660-47-3

>  <ALogP> (922)
4.046

>  <HBA_Count> (922)
3

>  <HBD_Count> (922)
3

>  <Num_RotatableBonds> (922)
7

>  <Name> (922)
LM-3037 AGI-6780.cdx

$$$$
AZD7545.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    5.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  6  0  0  0
 24 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (923)
1757

>  <Formula> (923)
C19H18ClF3N2O5S

>  <MolWeight> (923)
478.8698296

>  <Item Name> (923)
AZD7545

>  <Catalog Number> (923)
S7517

>  <Synonyms> (923)
N/A

>  <Target> (923)
Others

>  <Form> (923)
Free Base

>  <URL> (923)
http://www.selleckchem.com/products/azd7545.html

>  <CAS Number> (923)
252017-04-2

>  <ALogP> (923)
2.913

>  <HBA_Count> (923)
4

>  <HBD_Count> (923)
1

>  <Num_RotatableBonds> (923)
6

>  <Name> (923)
AZD7545.cdx

$$$$
LX1606.cdx
csChFnd80/05221716292D

 53 56  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3617   11.2165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617   11.2165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6153    5.6242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2459    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459    6.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4827    7.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6765    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  7  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 24  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
 37 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (924)
1758

>  <Formula> (924)
C36H35ClF3N7O6

>  <MolWeight> (924)
754.1546096

>  <Item Name> (924)
LX1606 hippurate

>  <Catalog Number> (924)
S2173

>  <Synonyms> (924)
Telotristat Etiprate

>  <Target> (924)
Hydroxylase

>  <Form> (924)
 Hippuric acid

>  <URL> (924)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

>  <CAS Number> (924)
11137608-69-5

>  <ALogP> (924)
3.747

>  <HBA_Count> (924)
8

>  <HBD_Count> (924)
3

>  <Num_RotatableBonds> (924)
14

>  <Name> (924)
LX1606.cdx

$$$$
ML167.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.6434    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9213    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3137    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (925)
1759

>  <Formula> (925)
C19H17N3O3

>  <MolWeight> (925)
335.35658

>  <Item Name> (925)
ML167

>  <Catalog Number> (925)
S7509

>  <Synonyms> (925)
CID 44968231

>  <Target> (925)
CDK

>  <Form> (925)
Free Base

>  <URL> (925)
http://www.selleckchem.com/products/ml167.html

>  <CAS Number> (925)
1285702-20-6

>  <ALogP> (925)
3.033

>  <HBA_Count> (925)
4

>  <HBD_Count> (925)
2

>  <Num_RotatableBonds> (925)
5

>  <Name> (925)
ML167.cdx

$$$$
ML347.cdx
csChFnd80/05221716292D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1370    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (926)
1760

>  <Formula> (926)
C22H16N4O

>  <MolWeight> (926)
352.38864

>  <Item Name> (926)
ML347

>  <Catalog Number> (926)
S7148

>  <Synonyms> (926)
N/A

>  <Target> (926)
TGF-beta/Smad

>  <Form> (926)
Free Base

>  <URL> (926)
http://www.selleckchem.com/products/ml347.html

>  <CAS Number> (926)
1062368-49-3

>  <ALogP> (926)
3.309

>  <HBA_Count> (926)
4

>  <HBD_Count> (926)
0

>  <Num_RotatableBonds> (926)
3

>  <Name> (926)
ML347.cdx

$$$$
VER-49009.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    7.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    7.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    3.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    8.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    8.3137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    2.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    1.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    6.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    6.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    5.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9322    7.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2972    7.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    2.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (927)
1761

>  <Formula> (927)
C19H18ClN3O4

>  <MolWeight> (927)
387.81692

>  <Item Name> (927)
VER-49009

>  <Catalog Number> (927)
S7458

>  <Synonyms> (927)
CCT0129397

>  <Target> (927)
HSP

>  <Form> (927)
Free Base

>  <URL> (927)
http://www.selleckchem.com/products/ver-49009.html

>  <CAS Number> (927)
940289-57-6

>  <ALogP> (927)
3.751

>  <HBA_Count> (927)
3

>  <HBD_Count> (927)
4

>  <Num_RotatableBonds> (927)
5

>  <Name> (927)
VER-49009.cdx

$$$$
GS-9973.cdx
csChFnd80/05221716292D

 31 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    5.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  7  1  0  0  0  0
M  END
>  <Mol_ID> (928)
1762

>  <Formula> (928)
C23H21N7O

>  <MolWeight> (928)
411.45914

>  <Item Name> (928)
Entospletinib (GS-9973)

>  <Catalog Number> (928)
S7523

>  <Synonyms> (928)
N/A

>  <Target> (928)
Syk

>  <Form> (928)
Free Base

>  <URL> (928)
http://www.selleckchem.com/products/gs-9973.html

>  <CAS Number> (928)
1229208-44-9

>  <ALogP> (928)
2.949

>  <HBA_Count> (928)
4

>  <HBD_Count> (928)
2

>  <Num_RotatableBonds> (928)
4

>  <Name> (928)
GS-9973.cdx

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (929)
1763

>  <Formula> (929)
C17H22Cl2N2O3S

>  <MolWeight> (929)
405.33918

>  <Item Name> (929)
K-Ras(G12C) inhibitor 6

>  <Catalog Number> (929)
S7333

>  <Synonyms> (929)
N/A

>  <Target> (929)
Rho

>  <Form> (929)
Free Base

>  <URL> (929)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

>  <CAS Number> (929)
No

>  <ALogP> (929)
2.441

>  <HBA_Count> (929)
3

>  <HBD_Count> (929)
1

>  <Num_RotatableBonds> (929)
7

>  <Name> (929)
K-Ras(G12C) inhibitor 6.cdx

$$$$
DMH1.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4085    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9126    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (930)
1764

>  <Formula> (930)
C24H20N4O

>  <MolWeight> (930)
380.4418

>  <Item Name> (930)
DMH1

>  <Catalog Number> (930)
S7146

>  <Synonyms> (930)
N/A

>  <Target> (930)
TGF-beta/Smad

>  <Form> (930)
Free Base

>  <URL> (930)
http://www.selleckchem.com/products/dmh1.html

>  <CAS Number> (930)
1206711-16-1

>  <ALogP> (930)
4.036

>  <HBA_Count> (930)
4

>  <HBD_Count> (930)
0

>  <Num_RotatableBonds> (930)
4

>  <Name> (930)
DMH1.cdx

$$$$
LDN-212854.cdx
csChFnd80/05221716292D

 31 36  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6167    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5535    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1209    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7514    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (931)
1765

>  <Formula> (931)
C25H22N6

>  <MolWeight> (931)
406.48238

>  <Item Name> (931)
LDN-212854

>  <Catalog Number> (931)
S7147

>  <Synonyms> (931)
BMP Inhibitor III

>  <Target> (931)
TGF-beta/Smad

>  <Form> (931)
Free Base

>  <URL> (931)
http://www.selleckchem.com/products/ldn-212854.html

>  <CAS Number> (931)
1432597-26-6

>  <ALogP> (931)
2.909

>  <HBA_Count> (931)
3

>  <HBD_Count> (931)
1

>  <Num_RotatableBonds> (931)
3

>  <Name> (931)
LDN-212854.cdx

$$$$
LB 42708.cdx
csChFnd80/05221716292D

 37 42  0  0  0  0  0  0  0  0999 V2000
    4.6640    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    9.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   11.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   10.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    9.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   10.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    8.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    7.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9986    6.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374    9.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138    5.5942    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (932)
1766

>  <Formula> (932)
C30H27BrN4O2

>  <MolWeight> (932)
555.46498

>  <Item Name> (932)
LB42708

>  <Catalog Number> (932)
S7467

>  <Synonyms> (932)
N/A

>  <Target> (932)
Transferase

>  <Form> (932)
Free Base

>  <URL> (932)
http://www.selleckchem.com/products/lb42708.html

>  <CAS Number> (932)
226929-39-1

>  <ALogP> (932)
4.744

>  <HBA_Count> (932)
3

>  <HBD_Count> (932)
0

>  <Num_RotatableBonds> (932)
6

>  <Name> (932)
LB 42708.cdx

$$$$
CGP 57380.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (933)
1767

>  <Formula> (933)
C11H9FN6

>  <MolWeight> (933)
244.2277632

>  <Item Name> (933)
CGP 57380

>  <Catalog Number> (933)
S7421

>  <Synonyms> (933)
N/A

>  <Target> (933)
MNK

>  <Form> (933)
Free Base

>  <URL> (933)
http://www.selleckchem.com/products/cgp57380.html

>  <CAS Number> (933)
522629-08-9

>  <ALogP> (933)
1.981

>  <HBA_Count> (933)
3

>  <HBD_Count> (933)
3

>  <Num_RotatableBonds> (933)
2

>  <Name> (933)
CGP 57380.cdx

$$$$
Vinorelbine tartrate.cdx
csChFnd80/05221716292D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4902    9.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   10.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0214   12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   13.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062   13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   11.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778   10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6271   11.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7676   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   12.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5255    7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9130    7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    6.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4804    8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    9.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256    6.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   11.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   10.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   12.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    9.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    7.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   12.0692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5357   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   14.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   12.0692    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3233   11.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   15.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (934)
1768

>  <Formula> (934)
C53H66N4O20

>  <MolWeight> (934)
1079.10594

>  <Item Name> (934)
Vinorelbine Tartrate

>  <Catalog Number> (934)
S4269

>  <Synonyms> (934)
N/A

>  <Target> (934)
Microtubule Associated

>  <Form> (934)
Tartrate

>  <URL> (934)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (934)
125317-39-7

>  <ALogP> (934)
-4

>  <HBA_Count> (934)
11

>  <HBD_Count> (934)
5

>  <Num_RotatableBonds> (934)
16

>  <Name> (934)
Vinorelbine tartrate.cdx

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/05221716292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (935)
1769

>  <Formula> (935)
C15H26N2O5

>  <MolWeight> (935)
314.37734

>  <Item Name> (935)
Loxistatin Acid (E-64C)

>  <Catalog Number> (935)
S7392

>  <Synonyms> (935)
NSC 694279, EP 475

>  <Target> (935)
Cysteine Protease

>  <Form> (935)
Free Base

>  <URL> (935)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <CAS Number> (935)
76684-89-4

>  <ALogP> (935)
1.037

>  <HBA_Count> (935)
4

>  <HBD_Count> (935)
2

>  <Num_RotatableBonds> (935)
9

>  <Name> (935)
E-64c (Loxistatin Acid).cdx

$$$$
Trelagliptin.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (936)
1770

>  <Formula> (936)
C18H20FN5O2

>  <MolWeight> (936)
357.3821032

>  <Item Name> (936)
Trelagliptin

>  <Catalog Number> (936)
S7513

>  <Synonyms> (936)
SYR-472

>  <Target> (936)
DPP-4

>  <Form> (936)
Free Base

>  <URL> (936)
http://www.selleckchem.com/products/trelagliptin.html

>  <CAS Number> (936)
865759-25-7

>  <ALogP> (936)
1.476

>  <HBA_Count> (936)
2

>  <HBD_Count> (936)
1

>  <Num_RotatableBonds> (936)
3

>  <Name> (936)
Trelagliptin.cdx

$$$$
PU-H71.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    6.6066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    6.6066    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 12  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (937)
1771

>  <Formula> (937)
C18H21IN6O2S

>  <MolWeight> (937)
512.36781

>  <Item Name> (937)
PU-H71

>  <Catalog Number> (937)
S8039

>  <Synonyms> (937)
NSC 750424

>  <Target> (937)
HSP

>  <Form> (937)
Free Base

>  <URL> (937)
http://www.selleckchem.com/products/pu-h71.html

>  <CAS Number> (937)
873436-91-0

>  <ALogP> (937)
3.162

>  <HBA_Count> (937)
5

>  <HBD_Count> (937)
2

>  <Num_RotatableBonds> (937)
7

>  <Name> (937)
PU-H71.cdx

$$$$
NMS-E973.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    6.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    7.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263    7.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4957    8.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6729    9.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 10  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (938)
1772

>  <Formula> (938)
C22H22N4O7

>  <MolWeight> (938)
454.43268

>  <Item Name> (938)
NMS-E973

>  <Catalog Number> (938)
S7282

>  <Synonyms> (938)
N/A

>  <Target> (938)
HSP

>  <Form> (938)
Free Base

>  <URL> (938)
http://www.selleckchem.com/products/nms-e973.html

>  <CAS Number> (938)
1253584-84-7

>  <ALogP> (938)
2.811

>  <HBA_Count> (938)
4

>  <HBD_Count> (938)
3

>  <Num_RotatableBonds> (938)
6

>  <Name> (938)
NMS-E973.cdx

$$$$
OG-L002.cdx
csChFnd80/05221716292D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  6  0  0  0
M  END
>  <Mol_ID> (939)
1773

>  <Formula> (939)
C15H15NO

>  <MolWeight> (939)
225.2857

>  <Item Name> (939)
OG-L002

>  <Catalog Number> (939)
S7237

>  <Synonyms> (939)
N/A

>  <Target> (939)
Histone demethylases

>  <Form> (939)
Free Base

>  <URL> (939)
http://www.selleckchem.com/products/og-l002.html

>  <CAS Number> (939)
1357302-64-7

>  <ALogP> (939)
2.47

>  <HBA_Count> (939)
0

>  <HBD_Count> (939)
2

>  <Num_RotatableBonds> (939)
2

>  <Name> (939)
OG-L002.cdx

$$$$
C646.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8087    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    9.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   11.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   10.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    6.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    6.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9991    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (940)
1774

>  <Formula> (940)
C24H19N3O6

>  <MolWeight> (940)
445.42416

>  <Item Name> (940)
C646

>  <Catalog Number> (940)
S7152

>  <Synonyms> (940)
N/A

>  <Target> (940)
Histone Acetyltransferase

>  <Form> (940)
Free Base

>  <URL> (940)
http://www.selleckchem.com/products/c646.html

>  <CAS Number> (940)
328968-36-1

>  <ALogP> (940)
4.736

>  <HBA_Count> (940)
4

>  <HBD_Count> (940)
0

>  <Num_RotatableBonds> (940)
5

>  <Name> (940)
C646.cdx

$$$$
LM-3093 AZD9291.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (941)
1776

>  <Formula> (941)
C28H33N7O2

>  <MolWeight> (941)
499.60732

>  <Item Name> (941)
AZD9291

>  <Catalog Number> (941)
S7297

>  <Synonyms> (941)
N/A

>  <Target> (941)
EGFR

>  <Form> (941)
Free Base

>  <URL> (941)
http://www.selleckchem.com/products/azd9291.html

>  <CAS Number> (941)
1421373-65-0

>  <ALogP> (941)
4.671

>  <HBA_Count> (941)
4

>  <HBD_Count> (941)
2

>  <Num_RotatableBonds> (941)
10

>  <Name> (941)
LM-3093 AZD9291.cdx

$$$$
LM-3282 MPI-0479605.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  7  1  0  0  0  0
M  END
>  <Mol_ID> (942)
1777

>  <Formula> (942)
C22H29N7O

>  <MolWeight> (942)
407.51196

>  <Item Name> (942)
MPI-0479605

>  <Catalog Number> (942)
S7488

>  <Synonyms> (942)
N/A

>  <Target> (942)
Kinesin

>  <Form> (942)
Free Base

>  <URL> (942)
http://www.selleckchem.com/products/mpi-0479605.html

>  <CAS Number> (942)
1246529-32-7

>  <ALogP> (942)
4.379

>  <HBA_Count> (942)
4

>  <HBD_Count> (942)
3

>  <Num_RotatableBonds> (942)
5

>  <Name> (942)
LM-3282 MPI-0479605.cdx

$$$$
GNF-5.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.1891    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    3.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4837    4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    4.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945    3.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    1.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6919    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3940    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2899    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4892    2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    1.7815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    3.1788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1879    3.6901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 23  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
  4 12  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (943)
1779

>  <Formula> (943)
C20H17F3N4O3

>  <MolWeight> (943)
418.3691896

>  <Item Name> (943)
GNF-5

>  <Catalog Number> (943)
S7526

>  <Synonyms> (943)
N/A

>  <Target> (943)
Bcr-Abl

>  <Form> (943)
Free Base

>  <URL> (943)
http://www.selleckchem.com/products/gnf-5.html

>  <CAS Number> (943)
778277-15-9

>  <ALogP> (943)
4.876

>  <HBA_Count> (943)
4

>  <HBD_Count> (943)
3

>  <Num_RotatableBonds> (943)
8

>  <Name> (943)
GNF-5.cdx

$$$$
KN-62.cdx
csChFnd80/05221716292D

 51 57  0  0  0  0  0  0  0  0999 V2000
    2.1600    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    4.8392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    6.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    4.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    6.9320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7041    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    7.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    7.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    9.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    6.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    6.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    9.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    9.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    5.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   11.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   11.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    4.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373    6.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   11.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    5.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    4.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   13.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   13.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    3.4392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   15.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   15.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1504    3.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    2.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   16.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6410    4.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6409    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    5.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410    5.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6409    7.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410    7.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 10  1  6  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 36 41  2  0  0  0  0
 37 42  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 45 49  1  0  0  0  0
 46 50  2  0  0  0  0
 47 48  1  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
>  <Mol_ID> (944)
1780

>  <Formula> (944)
C38H35N5O6S2

>  <MolWeight> (944)
721.8444

>  <Item Name> (944)
KN-62

>  <Catalog Number> (944)
S7422

>  <Synonyms> (944)
N/A

>  <Target> (944)
Others

>  <Form> (944)
Free Base

>  <URL> (944)
http://www.selleckchem.com/products/kn-62.html

>  <CAS Number> (944)
127191-97-3

>  <ALogP> (944)
4.532

>  <HBA_Count> (944)
6

>  <HBD_Count> (944)
0

>  <Num_RotatableBonds> (944)
10

>  <Name> (944)
KN-62.cdx

$$$$
LM-3086.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (945)
1781

>  <Formula> (945)
C17H12N2O

>  <MolWeight> (945)
260.28998

>  <Item Name> (945)
PFK15

>  <Catalog Number> (945)
S7289

>  <Synonyms> (945)
PFK-015

>  <Target> (945)
Others

>  <Form> (945)
Free Base

>  <URL> (945)
http://www.selleckchem.com/products/pfk15.html

>  <CAS Number> (945)
4382-63-2

>  <ALogP> (945)
3.166

>  <HBA_Count> (945)
3

>  <HBD_Count> (945)
0

>  <Num_RotatableBonds> (945)
3

>  <Name> (945)
LM-3086.cdx

$$$$
HS-173.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    4.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (946)
1783

>  <Formula> (946)
C21H18N4O4S

>  <MolWeight> (946)
422.45702

>  <Item Name> (946)
HS-173

>  <Catalog Number> (946)
S7356

>  <Synonyms> (946)
N/A

>  <Target> (946)
PI3K

>  <Form> (946)
Free Base

>  <URL> (946)
http://www.selleckchem.com/products/hs-173.html

>  <CAS Number> (946)
1276110-06-5

>  <ALogP> (946)
2.058

>  <HBA_Count> (946)
6

>  <HBD_Count> (946)
1

>  <Num_RotatableBonds> (946)
7

>  <Name> (946)
HS-173.cdx

$$$$
GSK923295.cdx
csChFnd80/05221716292D

 42 45  0  0  0  0  0  0  0  0999 V2000
    7.6858    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    2.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    3.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4801    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8857    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9769    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642    2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9712    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2150    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4481    3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6657    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6690    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4519    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2354    1.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8775    3.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0717    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9074    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4448    5.2929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2336    5.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6585    5.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    6.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715    8.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8744    7.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715    8.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9715    8.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    4.8717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 31  1  0  0  0  0
 23 29  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 24 32  1  0  0  0  0
 20 30  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  6  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 35 36  1  0  0  0  0
 15 35  1  0  0  0  0
  9 14  1  0  0  0  0
  4 42  1  0  0  0  0
M  END
>  <Mol_ID> (947)
1784

>  <Formula> (947)
C32H38ClN5O4

>  <MolWeight> (947)
592.12822

>  <Item Name> (947)
GSK923295

>  <Catalog Number> (947)
S7090

>  <Synonyms> (947)
N/A

>  <Target> (947)
Kinesin

>  <Form> (947)
Free Base

>  <URL> (947)
http://www.selleckchem.com/products/gsk923295.html

>  <CAS Number> (947)
1088965-37-0

>  <ALogP> (947)
4.004

>  <HBA_Count> (947)
4

>  <HBD_Count> (947)
3

>  <Num_RotatableBonds> (947)
12

>  <Name> (947)
GSK923295.cdx

$$$$
Z-FA-FMK.cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4710    2.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4710    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    2.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    2.1053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8387    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    7.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5228    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7358    2.8028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (948)
1785

>  <Formula> (948)
C21H23FN2O4

>  <MolWeight> (948)
386.4167232

>  <Item Name> (948)
Z-FA-FMK

>  <Catalog Number> (948)
S7391

>  <Synonyms> (948)
N/A

>  <Target> (948)
Cysteine Protease

>  <Form> (948)
Free Base

>  <URL> (948)
http://www.selleckchem.com/products/z-fa-fmk.html

>  <CAS Number> (948)
197855-65-5

>  <ALogP> (948)
3.034

>  <HBA_Count> (948)
4

>  <HBD_Count> (948)
2

>  <Num_RotatableBonds> (948)
10

>  <Name> (948)
Z-FA-FMK.cdx

$$$$
Oxiracetam.cdx
csChFnd80/05221716292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    5.6560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2202    5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (949)
1786

>  <Formula> (949)
C6H10N2O3

>  <MolWeight> (949)
158.1552

>  <Item Name> (949)
Oxiracetam

>  <Catalog Number> (949)
S4270

>  <Synonyms> (949)
ISF 2522

>  <Target> (949)
GABA Receptor

>  <Form> (949)
Free Base

>  <URL> (949)
http://www.selleckchem.com/products/oxiracetam.html

>  <CAS Number> (949)
62613-82-5

>  <ALogP> (949)
-2.143

>  <HBA_Count> (949)
2

>  <HBD_Count> (949)
2

>  <Num_RotatableBonds> (949)
2

>  <Name> (949)
Oxiracetam.cdx

$$$$
LM-3134 CH5138303.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  6 20  1  0  0  0  0
 11 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (950)
1787

>  <Formula> (950)
C19H18ClN5O2S

>  <MolWeight> (950)
415.89652

>  <Item Name> (950)
CH5138303

>  <Catalog Number> (950)
S7340

>  <Synonyms> (950)
N/A

>  <Target> (950)
HSP (e.g. HSP90)

>  <Form> (950)
Free Base

>  <URL> (950)
http://www.selleckchem.com/products/ch5138303.html

>  <CAS Number> (950)
959763-06-5

>  <ALogP> (950)
2.956

>  <HBA_Count> (950)
5

>  <HBD_Count> (950)
2

>  <Num_RotatableBonds> (950)
6

>  <Name> (950)
LM-3134 CH5138303.cdx

$$$$
BAPTA-AM.cdx
csChFnd80/05221716292D

 54 55  0  0  0  0  0  0  0  0999 V2000
    7.2726    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    6.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    7.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7800    6.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    8.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    4.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    9.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7800    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    9.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    8.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   11.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1622    9.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1622   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012   11.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   11.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6136   10.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726   12.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   12.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6136    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8274   11.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445   13.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8267    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8274   12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8267    6.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0394    9.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0394   13.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6146   13.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2517   12.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2518    6.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4642   13.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4641    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6765   12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4641    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6766    6.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6765   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8890   13.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 50 54  2  0  0  0  0
M  END
>  <Mol_ID> (951)
1788

>  <Formula> (951)
C34H40N2O18

>  <MolWeight> (951)
764.684

>  <Item Name> (951)
BAPTA-AM

>  <Catalog Number> (951)
S7534

>  <Synonyms> (951)
N/A

>  <Target> (951)
Others

>  <Form> (951)
Free Base

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

>  <CAS Number> (951)
126150-97-8

>  <ALogP> (951)
1.886

>  <HBA_Count> (951)
18

>  <HBD_Count> (951)
0

>  <Num_RotatableBonds> (951)
31

>  <Name> (951)
BAPTA-AM.cdx

$$$$
WIKI4.cdx
csChFnd80/05221716292D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    5.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    8.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    7.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    4.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3552    0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0894    5.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4818    5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    6.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7352    7.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 10 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 25  1  0  0  0  0
M  END
>  <Mol_ID> (952)
1789

>  <Formula> (952)
C29H23N5O3S

>  <MolWeight> (952)
521.58962

>  <Item Name> (952)
WIKI4

>  <Catalog Number> (952)
S7490

>  <Synonyms> (952)
N/A

>  <Target> (952)
Wnt/beta-catenin

>  <Form> (952)
Free Base

>  <URL> (952)
http://www.selleckchem.com/products/wiki4.html

>  <CAS Number> (952)
838818-26-1

>  <ALogP> (952)
4.469

>  <HBA_Count> (952)
6

>  <HBD_Count> (952)
0

>  <Num_RotatableBonds> (952)
8

>  <Name> (952)
WIKI4.cdx

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.0331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7326    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1575    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1575    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1791

>  <Formula> (953)
C22H26FN3O2

>  <MolWeight> (953)
383.4591432

>  <Item Name> (953)
Losmapimod

>  <Catalog Number> (953)
S7215

>  <Synonyms> (953)
GW856553X, GW856553, GSK-AHAB

>  <Target> (953)
p38 MAPK

>  <Form> (953)
Free Base

>  <URL> (953)
http://www.selleckchem.com/products/losmapimod.html

>  <CAS Number> (953)
585543-15-3

>  <ALogP> (953)
3.689

>  <HBA_Count> (953)
3

>  <HBD_Count> (953)
2

>  <Num_RotatableBonds> (953)
6

>  <Name> (953)
ÐÂ½¨ CS ChemDraw Drawing.cdx

$$$$
GNE-0877.cdx
csChFnd80/05221716292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.1277    9.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    7.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   10.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    7.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    5.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    7.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650   10.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   11.2574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774   10.7449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    8.8325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 15 16  3  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (954)
1793

>  <Formula> (954)
C14H16F3N7

>  <MolWeight> (954)
339.3189496

>  <Item Name> (954)
GNE-0877

>  <Catalog Number> (954)
S7367

>  <Synonyms> (954)
N/A

>  <Target> (954)
Others

>  <Form> (954)
Free Base

>  <URL> (954)
http://www.selleckchem.com/products/gne-0877.html

>  <CAS Number> (954)
1374828-69-9

>  <ALogP> (954)
2.871

>  <HBA_Count> (954)
3

>  <HBD_Count> (954)
2

>  <Num_RotatableBonds> (954)
5

>  <Name> (954)
GNE-0877.cdx

$$$$
ML323.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (955)
1794

>  <Formula> (955)
C23H24N6

>  <MolWeight> (955)
384.47686

>  <Item Name> (955)
ML323

>  <Catalog Number> (955)
S7529

>  <Synonyms> (955)
N/A

>  <Target> (955)
DUB

>  <Form> (955)
Free Base

>  <URL> (955)
http://www.selleckchem.com/products/ml323.html

>  <CAS Number> (955)
1572414-83-5

>  <ALogP> (955)
5.042

>  <HBA_Count> (955)
4

>  <HBD_Count> (955)
1

>  <Num_RotatableBonds> (955)
6

>  <Name> (955)
ML323.cdx

$$$$
IOX1.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (956)
1795

>  <Formula> (956)
C10H7NO3

>  <MolWeight> (956)
189.16748

>  <Item Name> (956)
IOX1

>  <Catalog Number> (956)
S7234

>  <Synonyms> (956)
N/A

>  <Target> (956)
Histone demethylases

>  <Form> (956)
Free Base

>  <URL> (956)
http://www.selleckchem.com/products/iox1.html

>  <CAS Number> (956)
5852-78-8

>  <ALogP> (956)
1.404

>  <HBA_Count> (956)
2

>  <HBD_Count> (956)
1

>  <Num_RotatableBonds> (956)
1

>  <Name> (956)
IOX1.cdx

$$$$
SC75741.cdx
csChFnd80/05221716292D

 40 46  0  0  0  0  0  0  0  0999 V2000
    3.6906    6.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    6.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    3.3031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    4.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    0.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7291    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 27  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1796

>  <Formula> (957)
C29H23N7O2S2

>  <MolWeight> (957)
565.66862

>  <Item Name> (957)
SC75741

>  <Catalog Number> (957)
S7273

>  <Synonyms> (957)
N/A

>  <Target> (957)
NF-¦ÊB

>  <Form> (957)
Free Base

>  <URL> (957)
http://www.selleckchem.com/products/sc75741.html

>  <CAS Number> (957)
913822-46-5

>  <ALogP> (957)
5.57

>  <HBA_Count> (957)
6

>  <HBD_Count> (957)
2

>  <Num_RotatableBonds> (957)
6

>  <Name> (957)
SC75741.cdx

$$$$
VER-50589.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9882    0.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    2.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420    2.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    3.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    5.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    6.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    6.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    5.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849    7.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.2389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    1.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  6  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
>  <Mol_ID> (958)
1797

>  <Formula> (958)
C19H17ClN2O5

>  <MolWeight> (958)
388.80168

>  <Item Name> (958)
VER-50589

>  <Catalog Number> (958)
S7459

>  <Synonyms> (958)
N/A

>  <Target> (958)
HSP (e.g. HSP90)

>  <Form> (958)
Free Base

>  <URL> (958)
http://www.selleckchem.com/products/ver-50589.html

>  <CAS Number> (958)
747413-08-7

>  <ALogP> (958)
3.761

>  <HBA_Count> (958)
4

>  <HBD_Count> (958)
3

>  <Num_RotatableBonds> (958)
5

>  <Name> (958)
VER-50589.cdx

$$$$
AZD9668.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   10.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    8.1206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   10.0330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182    2.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403    5.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5527    5.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6405    6.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0405    3.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 21 23  1  0  0  0  0
  5 27  2  0  0  0  0
  8 28  2  0  0  0  0
 11 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 11  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (959)
1798

>  <Formula> (959)
C24H20F3N5O4S

>  <MolWeight> (959)
531.5069096

>  <Item Name> (959)
Alvelestat (AZD9668£©

>  <Catalog Number> (959)
S7218

>  <Synonyms> (959)
N/A

>  <Target> (959)
Serine Protease

>  <Form> (959)
Free Base

>  <URL> (959)
http://www.selleckchem.com/products/avelestat-azd9668.html

>  <CAS Number> (959)
848141-11-7

>  <ALogP> (959)
2.163

>  <HBA_Count> (959)
6

>  <HBD_Count> (959)
1

>  <Num_RotatableBonds> (959)
7

>  <Name> (959)
AZD9668.cdx

$$$$
Darapladib.cdx
csChFnd80/05221716292D

 47 51  0  0  0  0  0  0  0  0999 V2000
    4.8507    7.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    6.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    6.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    7.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    4.0118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    8.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    9.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    9.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    8.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7042    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7042    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4035    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4035    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1911    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6160    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8284    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9160    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3160    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  6  1  0  0  0  0
  1 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 31  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Mol_ID> (960)
1799

>  <Formula> (960)
C36H38F4N4O2S

>  <MolWeight> (960)
666.7711328

>  <Item Name> (960)
Darapladib (SB-480848)

>  <Catalog Number> (960)
S7520

>  <Synonyms> (960)
N/A

>  <Target> (960)
Phospholipase (e.g. PLA)

>  <Form> (960)
Free Base

>  <URL> (960)
http://www.selleckchem.com/products/darapladib-sb-480848.html

>  <CAS Number> (960)
356057-34-6

>  <ALogP> (960)
7.707

>  <HBA_Count> (960)
3

>  <HBD_Count> (960)
0

>  <Num_RotatableBonds> (960)
14

>  <Name> (960)
Darapladib.cdx

$$$$
UNC2881.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
>  <Mol_ID> (961)
1800

>  <Formula> (961)
C25H33N7O2

>  <MolWeight> (961)
463.57522

>  <Item Name> (961)
UNC2881

>  <Catalog Number> (961)
S7325

>  <Synonyms> (961)
N/A

>  <Target> (961)
TAM Receptor

>  <Form> (961)
Free Base

>  <URL> (961)
http://www.selleckchem.com/products/unc2881.html

>  <CAS Number> (961)
1493764-08-1

>  <ALogP> (961)
3.14

>  <HBA_Count> (961)
4

>  <HBD_Count> (961)
4

>  <Num_RotatableBonds> (961)
10

>  <Name> (961)
UNC2881.cdx

$$$$
PF-543 .cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.3126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373   12.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    7.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373    7.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    4.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373    4.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7373    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373    6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7373    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    2.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9581    1.6935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2900    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9585    3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   12.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
  7 32  2  0  0  0  0
  7 33  2  0  0  0  0
M  END
>  <Mol_ID> (962)
1802

>  <Formula> (962)
C27H31NO4S

>  <MolWeight> (962)
465.60434

>  <Item Name> (962)
PF-543

>  <Catalog Number> (962)
S7177

>  <Synonyms> (962)
N/A

>  <Target> (962)
S1P Receptor

>  <Form> (962)
Free Base

>  <URL> (962)
http://www.selleckchem.com/products/pf-543.html

>  <CAS Number> (962)
1415562-82-1

>  <ALogP> (962)
5.016

>  <HBA_Count> (962)
3

>  <HBD_Count> (962)
1

>  <Num_RotatableBonds> (962)
9

>  <Name> (962)
PF-543 .cdx

$$$$
AZD1208.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6081    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (963)
1803

>  <Formula> (963)
C21H21N3O2S

>  <MolWeight> (963)
379.47534

>  <Item Name> (963)
AZD1208

>  <Catalog Number> (963)
S7104

>  <Synonyms> (963)
N/A

>  <Target> (963)
Pim

>  <Form> (963)
Free Base

>  <URL> (963)
http://www.selleckchem.com/products/azd-1208.html

>  <CAS Number> (963)
1204144-28-4

>  <ALogP> (963)
3.283

>  <HBA_Count> (963)
2

>  <HBD_Count> (963)
2

>  <Num_RotatableBonds> (963)
3

>  <Name> (963)
AZD1208.cdx

$$$$
INH1.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.2099    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    0.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387    2.4930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (964)
1805

>  <Formula> (964)
C18H16N2OS

>  <MolWeight> (964)
308.39744

>  <Item Name> (964)
INH1

>  <Catalog Number> (964)
S7493

>  <Synonyms> (964)
N/A

>  <Target> (964)
Microtubule Associated

>  <Form> (964)
Free Base

>  <URL> (964)
http://www.selleckchem.com/products/inh1.html

>  <CAS Number> (964)
313553-47-8

>  <ALogP> (964)
4.531

>  <HBA_Count> (964)
2

>  <HBD_Count> (964)
1

>  <Num_RotatableBonds> (964)
3

>  <Name> (964)
INH1.cdx

$$$$
PTC-209 HBr.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4220    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    5.3847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    5.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.1946    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    2.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    2.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153    4.6650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5679    2.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9378    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    4.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1308    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4347    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735    1.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    5.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020    2.8100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  8 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (965)
1806

>  <Formula> (965)
C17H14Br3N5OS

>  <MolWeight> (965)
576.10296

>  <Item Name> (965)
PTC-209 HBr

>  <Catalog Number> (965)
S7539

>  <Synonyms> (965)
N/A

>  <Target> (965)
Others

>  <Form> (965)
Hydrobromide 

>  <URL> (965)
http://www.selleckchem.com/products/ptc-209-hbr.html

>  <CAS Number> (965)
1217022-63-3

>  <ALogP> (965)
5.362

>  <HBA_Count> (965)
4

>  <HBD_Count> (965)
1

>  <Num_RotatableBonds> (965)
4

>  <Name> (965)
PTC-209 HBr.cdx

$$$$
CX-6258 HCl .cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5195    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    5.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3726    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    5.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8517    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   10.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    6.3017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1832    9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    1.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 12 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 24 33  2  0  0  0  0
M  END
>  <Mol_ID> (966)
1807

>  <Formula> (966)
C26H25Cl2N3O3

>  <MolWeight> (966)
498.401

>  <Item Name> (966)
CX-6258 HCl

>  <Catalog Number> (966)
S7041

>  <Synonyms> (966)
N/A

>  <Target> (966)
Pim

>  <Form> (966)
Hydrochloride

>  <URL> (966)
http://www.selleckchem.com/products/CX-6258.html

>  <CAS Number> (966)
1353859-00-3

>  <ALogP> (966)
4.416

>  <HBA_Count> (966)
3

>  <HBD_Count> (966)
1

>  <Num_RotatableBonds> (966)
3

>  <Name> (966)
CX-6258 HCl .cdx

$$$$
EHT 1864.cdx
csChFnd80/05221716292D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.7710    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5564    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3432    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9226    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9181    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0441    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4940    7.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8940   10.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.7421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.7421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (967)
1808

>  <Formula> (967)
C25H29Cl2F3N2O4S

>  <MolWeight> (967)
581.4749696

>  <Item Name> (967)
EHT 1864 2HCl

>  <Catalog Number> (967)
S7482

>  <Synonyms> (967)
N/A

>  <Target> (967)
Rho

>  <Form> (967)
Dihydrochloride

>  <URL> (967)
http://www.selleckchem.com/products/eht-1864.html

>  <CAS Number> (967)
754240-09-0

>  <ALogP> (967)
4.663

>  <HBA_Count> (967)
5

>  <HBD_Count> (967)
0

>  <Num_RotatableBonds> (967)
11

>  <Name> (967)
EHT 1864.cdx

$$$$
EMD 1214063.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 11 36  2  0  0  0  0
  7 37  3  0  0  0  0
M  END
>  <Mol_ID> (968)
1809

>  <Formula> (968)
C29H28N6O2

>  <MolWeight> (968)
492.57162

>  <Item Name> (968)
Tepotinib (EMD 1214063)

>  <Catalog Number> (968)
S7067

>  <Synonyms> (968)
N/A

>  <Target> (968)
c-Met

>  <Form> (968)
Free Base

>  <URL> (968)
http://www.selleckchem.com/products/emd-1214063.html

>  <CAS Number> (968)
1100598-32-0

>  <ALogP> (968)
3.629

>  <HBA_Count> (968)
5

>  <HBD_Count> (968)
0

>  <Num_RotatableBonds> (968)
7

>  <Name> (968)
EMD 1214063.cdx

$$$$
LDC000067.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  2  0  0  0  0
  8 26  2  0  0  0  0
M  END
>  <Mol_ID> (969)
1810

>  <Formula> (969)
C18H18N4O3S

>  <MolWeight> (969)
370.42552

>  <Item Name> (969)
LDC000067

>  <Catalog Number> (969)
S7461

>  <Synonyms> (969)
LDC067

>  <Target> (969)
CDK

>  <Form> (969)
Free Base

>  <URL> (969)
http://www.selleckchem.com/products/ldc000067.html

>  <CAS Number> (969)
1073485-20-7

>  <ALogP> (969)
2.783

>  <HBA_Count> (969)
5

>  <HBD_Count> (969)
2

>  <Num_RotatableBonds> (969)
6

>  <Name> (969)
LDC000067.cdx

$$$$
FPH2 (BRD-9424).cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3886    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (970)
1811

>  <Formula> (970)
C14H16ClN5O2S

>  <MolWeight> (970)
353.82714

>  <Item Name> (970)
FPH2 (BRD-9424)

>  <Catalog Number> (970)
S7452

>  <Synonyms> (970)
N/A

>  <Target> (970)
Others

>  <Form> (970)
Free Base

>  <URL> (970)
http://www.selleckchem.com/products/fph2-brd-9424.html

>  <CAS Number> (970)
957485-64-2

>  <ALogP> (970)
3.444

>  <HBA_Count> (970)
3

>  <HBD_Count> (970)
3

>  <Num_RotatableBonds> (970)
7

>  <Name> (970)
FPH2 (BRD-9424).cdx

$$$$
XMD8-92.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    9.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465   12.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   12.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   14.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    8.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7352    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    8.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7387   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 26  1  0  0  0  0
M  END
>  <Mol_ID> (971)
1812

>  <Formula> (971)
C26H30N6O3

>  <MolWeight> (971)
474.5548

>  <Item Name> (971)
XMD8-92

>  <Catalog Number> (971)
S7525

>  <Synonyms> (971)
N/A

>  <Target> (971)
ERK

>  <Form> (971)
Free Base

>  <URL> (971)
http://www.selleckchem.com/products/xmd8-92.html

>  <CAS Number> (971)
1234480-50-2

>  <ALogP> (971)
3.505

>  <HBA_Count> (971)
4

>  <HBD_Count> (971)
2

>  <Num_RotatableBonds> (971)
5

>  <Name> (971)
XMD8-92.cdx

$$$$
PF-04620110.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    4.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030    6.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    6.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    5.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3759    7.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7602    7.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6331    8.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1216    9.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7373    9.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945   10.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3789   10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2518   11.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8904    8.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  2  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (972)
1813

>  <Formula> (972)
C21H24N4O4

>  <MolWeight> (972)
396.43966

>  <Item Name> (972)
PF-04620110

>  <Catalog Number> (972)
S7192

>  <Synonyms> (972)
N/A

>  <Target> (972)
Transferase

>  <Form> (972)
Free Base

>  <URL> (972)
http://www.selleckchem.com/products/pf-04620110.html

>  <CAS Number> (972)
1109276-89-2

>  <ALogP> (972)
2.797

>  <HBA_Count> (972)
5

>  <HBD_Count> (972)
1

>  <Num_RotatableBonds> (972)
4

>  <Name> (972)
PF-04620110.cdx

$$$$
Tenatoprazole.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    1.3854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.1087    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (973)
1814

>  <Formula> (973)
C16H18N4O3S

>  <MolWeight> (973)
346.40412

>  <Item Name> (973)
Tenatoprazole

>  <Catalog Number> (973)
S4212

>  <Synonyms> (973)
N/A

>  <Target> (973)
Proton Pump

>  <Form> (973)
Free Base

>  <URL> (973)
http://www.selleckchem.com/products/tenatoprazole.html

>  <CAS Number> (973)
113712-98-4

>  <ALogP> (973)
2.488

>  <HBA_Count> (973)
6

>  <HBD_Count> (973)
1

>  <Num_RotatableBonds> (973)
5

>  <Name> (973)
Tenatoprazole.cdx

$$$$
INH6.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1326    5.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    5.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    6.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    1.2922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (974)
1815

>  <Formula> (974)
C19H18N2OS

>  <MolWeight> (974)
322.42402

>  <Item Name> (974)
INH6

>  <Catalog Number> (974)
S7494

>  <Synonyms> (974)
N/A

>  <Target> (974)
Microtubule Associated

>  <Form> (974)
Free Base

>  <URL> (974)
http://www.selleckchem.com/products/inh6.html

>  <CAS Number> (974)
1001753-24-7

>  <ALogP> (974)
5.017

>  <HBA_Count> (974)
2

>  <HBD_Count> (974)
1

>  <Num_RotatableBonds> (974)
3

>  <Name> (974)
INH6.cdx

$$$$
CGI1746 .cdx
csChFnd80/05221716292D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.4014    6.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4491    7.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    7.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456    8.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1491    8.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    6.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2570    3.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6153    2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3510    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7504    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4126    2.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    5.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8119    2.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5022    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9119    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6119    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0119    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7119    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0119    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6119    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1119    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1119    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1119    2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5119    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8071    0.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 32 43  2  0  0  0  0
M  END
>  <Mol_ID> (975)
1816

>  <Formula> (975)
C34H37N5O4

>  <MolWeight> (975)
579.68868

>  <Item Name> (975)
CGI1746

>  <Catalog Number> (975)
S7051

>  <Synonyms> (975)
N/A

>  <Target> (975)
BTK

>  <Form> (975)
Free Base

>  <URL> (975)
http://www.selleckchem.com/products/cgi1746.html

>  <CAS Number> (975)
910232-84-7

>  <ALogP> (975)
3.513

>  <HBA_Count> (975)
5

>  <HBD_Count> (975)
2

>  <Num_RotatableBonds> (975)
7

>  <Name> (975)
CGI1746 .cdx

$$$$
PI-1840.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (976)
1817

>  <Formula> (976)
C22H26N4O3

>  <MolWeight> (976)
394.46684

>  <Item Name> (976)
PI-1840

>  <Catalog Number> (976)
S7462

>  <Synonyms> (976)
N/A

>  <Target> (976)
Proteasome

>  <Form> (976)
Free Base

>  <URL> (976)
http://www.selleckchem.com/products/pi-1840.html

>  <CAS Number> (976)
1401223-22-0

>  <ALogP> (976)
3.22

>  <HBA_Count> (976)
6

>  <HBD_Count> (976)
0

>  <Num_RotatableBonds> (976)
9

>  <Name> (976)
PI-1840.cdx

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9877    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    6.6806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    4.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    5.5799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4791    6.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    5.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    6.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    5.6094    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (977)
1818

>  <Formula> (977)
C13H13BrN2O4S

>  <MolWeight> (977)
373.22232

>  <Item Name> (977)
(-)-p-Bromotetramisole Oxalate

>  <Catalog Number> (977)
S7383

>  <Synonyms> (977)
L-p-Bromotetramisole Oxalate

>  <Target> (977)
Others

>  <Form> (977)
Oxalate

>  <URL> (977)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

>  <CAS Number> (977)
62284-79-1

>  <ALogP> (977)
2.61

>  <HBA_Count> (977)
3

>  <HBD_Count> (977)
0

>  <Num_RotatableBonds> (977)
2

>  <Name> (977)
(-)-p-Bromotetramisole oxalate.cdx

$$$$
AEBSF hydrochloride .cdx
csChFnd80/05221716292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (978)
1819

>  <Formula> (978)
C8H11ClFNO2S

>  <MolWeight> (978)
239.6948432

>  <Item Name> (978)
AEBSF HCl

>  <Catalog Number> (978)
S7378

>  <Synonyms> (978)
N/A

>  <Target> (978)
Serine Protease

>  <Form> (978)
Hydrochloride

>  <URL> (978)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (978)
30827-99-7

>  <ALogP> (978)
1.261

>  <HBA_Count> (978)
2

>  <HBD_Count> (978)
1

>  <Num_RotatableBonds> (978)
3

>  <Name> (978)
AEBSF hydrochloride .cdx

$$$$
MALT1 inhibitor.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (979)
1820

>  <Formula> (979)
C19H17Cl3N4O3

>  <MolWeight> (979)
455.72228

>  <Item Name> (979)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (979)
S7429

>  <Synonyms> (979)
N/A

>  <Target> (979)
MALT

>  <Form> (979)
Free Base

>  <URL> (979)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (979)
1047953-91-2

>  <ALogP> (979)
4.653

>  <HBA_Count> (979)
5

>  <HBD_Count> (979)
1

>  <Num_RotatableBonds> (979)
8

>  <Name> (979)
MALT1 inhibitor.cdx

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (980)
1821

>  <Formula> (980)
C19H20F3IN2O5S

>  <MolWeight> (980)
572.3371796

>  <Item Name> (980)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (980)
S1089

>  <Synonyms> (980)
BAY 869766

>  <Target> (980)
MEK

>  <Form> (980)
Free Base

>  <URL> (980)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (980)
923032-37-5

>  <ALogP> (980)
2.827

>  <HBA_Count> (980)
3

>  <HBD_Count> (980)
4

>  <Num_RotatableBonds> (980)
9

>  <Name> (980)
Refametinib (RDEA119, Bay 86-9766) .cdx

$$$$
TAPI-1.cdx
csChFnd80/05221716292D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (981)
1822

>  <Formula> (981)
C26H37N5O5

>  <MolWeight> (981)
499.60248

>  <Item Name> (981)
TAPI-1

>  <Catalog Number> (981)
S7434

>  <Synonyms> (981)
N/A

>  <Target> (981)
Others

>  <Form> (981)
Free Base

>  <URL> (981)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (981)
171235-71-5

>  <ALogP> (981)
0.954

>  <HBA_Count> (981)
4

>  <HBD_Count> (981)
5

>  <Num_RotatableBonds> (981)
13

>  <Name> (981)
TAPI-1.cdx

$$$$
PF-3758309.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.0420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   10.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    9.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    6.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995    6.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    4.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173    3.6756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4263    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    1.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0488    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118    4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <Mol_ID> (982)
1823

>  <Formula> (982)
C25H30N8OS

>  <MolWeight> (982)
490.6237

>  <Item Name> (982)
PF-3758309

>  <Catalog Number> (982)
S7094

>  <Synonyms> (982)
PF-03758309

>  <Target> (982)
PAK

>  <Form> (982)
Free Base

>  <URL> (982)
http://www.selleckchem.com/products/pf-3758309.html

>  <CAS Number> (982)
898044-15-0

>  <ALogP> (982)
4.077

>  <HBA_Count> (982)
4

>  <HBD_Count> (982)
3

>  <Num_RotatableBonds> (982)
6

>  <Name> (982)
PF-3758309.cdx

$$$$
CPI203 .cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3980    6.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    7.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    8.0910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    5.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    7.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9385    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    8.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   10.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   10.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100    7.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    8.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (983)
1824

>  <Formula> (983)
C19H18ClN5OS

>  <MolWeight> (983)
399.89712

>  <Item Name> (983)
CPI-203

>  <Catalog Number> (983)
S7304

>  <Synonyms> (983)
N/A

>  <Target> (983)
Epigenetic Reader Domain

>  <Form> (983)
Free Base

>  <URL> (983)
http://www.selleckchem.com/products/cpi-203.html

>  <CAS Number> (983)
1446144-04-2

>  <ALogP> (983)
3.168

>  <HBA_Count> (983)
4

>  <HBD_Count> (983)
1

>  <Num_RotatableBonds> (983)
3

>  <Name> (983)
CPI203 .cdx

$$$$
TMP269.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333    7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638    9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (984)
1826

>  <Formula> (984)
C25H21F3N4O3S

>  <MolWeight> (984)
514.5194496

>  <Item Name> (984)
TMP269

>  <Catalog Number> (984)
S7324

>  <Synonyms> (984)
N/A

>  <Target> (984)
HDAC

>  <Form> (984)
Free Base

>  <URL> (984)
http://www.selleckchem.com/products/tmp269.html

>  <CAS Number> (984)
1314890-29-3

>  <ALogP> (984)
4.311

>  <HBA_Count> (984)
6

>  <HBD_Count> (984)
1

>  <Num_RotatableBonds> (984)
7

>  <Name> (984)
TMP269.cdx

$$$$
BAY57-1293.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    2.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (985)
1827

>  <Formula> (985)
C18H18N4O3S2

>  <MolWeight> (985)
402.49052

>  <Item Name> (985)
Pritelivir (BAY 57-1293)

>  <Catalog Number> (985)
S7546

>  <Synonyms> (985)
N/A

>  <Target> (985)
DNA/RNA Synthesis

>  <Form> (985)
Free Base

>  <URL> (985)
http://www.selleckchem.com/products/bay-57-1293.html

>  <CAS Number> (985)
348086-71-5

>  <ALogP> (985)
1.761

>  <HBA_Count> (985)
5

>  <HBD_Count> (985)
1

>  <Num_RotatableBonds> (985)
5

>  <Name> (985)
BAY57-1293.cdx

$$$$
FR 180204.cdx
csChFnd80/05221716292D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    7.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    7.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (986)
1828

>  <Formula> (986)
C18H13N7

>  <MolWeight> (986)
327.34272

>  <Item Name> (986)
FR 180204

>  <Catalog Number> (986)
S7524

>  <Synonyms> (986)
N/A

>  <Target> (986)
ERK

>  <Form> (986)
Free Base

>  <URL> (986)
http://www.selleckchem.com/products/fr180204.html

>  <CAS Number> (986)
865362-74-9

>  <ALogP> (986)
2.969

>  <HBA_Count> (986)
4

>  <HBD_Count> (986)
2

>  <Num_RotatableBonds> (986)
2

>  <Name> (986)
FR 180204.cdx

$$$$
MG149.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (987)
1829

>  <Formula> (987)
C22H28O3

>  <MolWeight> (987)
340.45592

>  <Item Name> (987)
MG149

>  <Catalog Number> (987)
S7476

>  <Synonyms> (987)
N/A

>  <Target> (987)
Histone Acetyltransferase

>  <Form> (987)
Free Base

>  <URL> (987)
http://www.selleckchem.com/products/mg149.html

>  <CAS Number> (987)
1243583-85-8

>  <ALogP> (987)
6.872

>  <HBA_Count> (987)
1

>  <HBD_Count> (987)
1

>  <Num_RotatableBonds> (987)
10

>  <Name> (987)
MG149.cdx

$$$$
HJC0350.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2160    8.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    6.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    6.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    8.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   10.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.6755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    3.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    4.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    4.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (988)
1830

>  <Formula> (988)
C15H19NO2S

>  <MolWeight> (988)
277.38186

>  <Item Name> (988)
HJC0350

>  <Catalog Number> (988)
S7500

>  <Synonyms> (988)
N/A

>  <Target> (988)
cAMP

>  <Form> (988)
Free Base

>  <URL> (988)
http://www.selleckchem.com/products/hjc0350.html

>  <CAS Number> (988)
885434-70-8

>  <ALogP> (988)
4.371

>  <HBA_Count> (988)
2

>  <HBD_Count> (988)
0

>  <Num_RotatableBonds> (988)
2

>  <Name> (988)
HJC0350.cdx

$$$$
HO-3867.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
  6 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (989)
1831

>  <Formula> (989)
C28H30F2N2O2

>  <MolWeight> (989)
464.5468064

>  <Item Name> (989)
HO-3867

>  <Catalog Number> (989)
S7501

>  <Synonyms> (989)
N/A

>  <Target> (989)
STAT

>  <Form> (989)
Free Base

>  <URL> (989)
http://www.selleckchem.com/products/ho-3867.html

>  <CAS Number> (989)
1172133-28-6

>  <ALogP> (989)
5.209

>  <HBA_Count> (989)
1

>  <HBD_Count> (989)
0

>  <Num_RotatableBonds> (989)
4

>  <Name> (989)
HO-3867.cdx

$$$$
GNE7915.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 19 26  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (990)
1833

>  <Formula> (990)
C19H21F4N5O3

>  <MolWeight> (990)
443.3953528

>  <Item Name> (990)
GNE-7915

>  <Catalog Number> (990)
S7528

>  <Synonyms> (990)
N/A

>  <Target> (990)
Others

>  <Form> (990)
Free Base

>  <URL> (990)
http://www.selleckchem.com/products/gne-7915.html

>  <CAS Number> (990)
1351761-44-8

>  <ALogP> (990)
3.052

>  <HBA_Count> (990)
5

>  <HBD_Count> (990)
2

>  <Num_RotatableBonds> (990)
7

>  <Name> (990)
GNE7915.cdx

$$$$
Ospemifene.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (991)
1834

>  <Formula> (991)
C24H23ClO2

>  <MolWeight> (991)
378.89122

>  <Item Name> (991)
Ospemifene

>  <Catalog Number> (991)
S4285

>  <Synonyms> (991)
N/A

>  <Target> (991)
Estrogen/progestogen Receptor

>  <Form> (991)
Free Base

>  <URL> (991)
http://www.selleckchem.com/products/ospemifene.html

>  <CAS Number> (991)
128607-22-7

>  <ALogP> (991)
5.62

>  <HBA_Count> (991)
1

>  <HBD_Count> (991)
1

>  <Num_RotatableBonds> (991)
8

>  <Name> (991)
Ospemifene.cdx

$$$$
PD173955 .cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
  1 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
>  <Mol_ID> (992)
1836

>  <Formula> (992)
C21H18Cl2N4OS

>  <MolWeight> (992)
445.36482

>  <Item Name> (992)
PD173955

>  <Catalog Number> (992)
S7269

>  <Synonyms> (992)
N/A

>  <Target> (992)
Bcr-Abl

>  <Form> (992)
Free Base

>  <URL> (992)
http://www.selleckchem.com/products/pd173955.html

>  <CAS Number> (992)
260415-63-2

>  <ALogP> (992)
4.854

>  <HBA_Count> (992)
3

>  <HBD_Count> (992)
1

>  <Num_RotatableBonds> (992)
4

>  <Name> (992)
PD173955 .cdx

$$$$
Nelfinavir mesylate .cdx
csChFnd80/05221716292D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (993)
1837

>  <Formula> (993)
C33H49N3O7S2

>  <MolWeight> (993)
663.88806

>  <Item Name> (993)
Nelfinavir Mesylate

>  <Catalog Number> (993)
S4282

>  <Synonyms> (993)
N/A

>  <Target> (993)
HIV Protease

>  <Form> (993)
Mesylate

>  <URL> (993)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (993)
159989-65-8

>  <ALogP> (993)
4.871

>  <HBA_Count> (993)
2

>  <HBD_Count> (993)
4

>  <Num_RotatableBonds> (993)
10

>  <Name> (993)
Nelfinavir mesylate .cdx

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  1  0  0  0
  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
 11 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (994)
1840

>  <Formula> (994)
C21H22Cl2N2O8

>  <MolWeight> (994)
501.31398

>  <Item Name> (994)
Demeclocycline HCl

>  <Catalog Number> (994)
S4279

>  <Synonyms> (994)
N/A

>  <Target> (994)
Antifection

>  <Form> (994)
Hydrochloride

>  <URL> (994)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (994)
64-73-3

>  <ALogP> (994)
-0.053

>  <HBA_Count> (994)
3

>  <HBD_Count> (994)
5

>  <Num_RotatableBonds> (994)
2

>  <Name> (994)
Demeclocycline hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (995)
1841

>  <Formula> (995)
C20H22ClN

>  <MolWeight> (995)
311.84838

>  <Item Name> (995)
Cyclobenzaprine HCl

>  <Catalog Number> (995)
S4283

>  <Synonyms> (995)
N/A

>  <Target> (995)
5-HT Receptor

>  <Form> (995)
Hydrochloride

>  <URL> (995)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (995)
6202-23-9

>  <ALogP> (995)
4.709

>  <HBA_Count> (995)
0

>  <HBD_Count> (995)
0

>  <Num_RotatableBonds> (995)
3

>  <Name> (995)
Cyclobenzaprine HCl.cdx

$$$$
SB-3CT.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (996)
1842

>  <Formula> (996)
C15H14O3S2

>  <MolWeight> (996)
306.39986

>  <Item Name> (996)
SB-3CT

>  <Catalog Number> (996)
S7430

>  <Synonyms> (996)
N/A

>  <Target> (996)
MMP

>  <Form> (996)
Free Base

>  <URL> (996)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (996)
292605-14-2

>  <ALogP> (996)
3.377

>  <HBA_Count> (996)
3

>  <HBD_Count> (996)
0

>  <Num_RotatableBonds> (996)
5

>  <Name> (996)
SB-3CT.cdx

$$$$
Anidulafungin.cdx
csChFnd80/05221716292D

 82 88  0  0  0  0  0  0  0  0999 V2000
    7.8510   15.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0539   14.9280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6308   14.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2763   15.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337   13.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360   12.8108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4584   13.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   11.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   17.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   13.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   13.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4638   14.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3647   13.2487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8177   11.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   11.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   14.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   15.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   10.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    9.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1080    9.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5023    8.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   10.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    6.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    5.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    4.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7066    4.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    3.5550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0163    3.9024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0123    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    4.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    2.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6606   12.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405   11.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8830   13.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9031   14.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1255   15.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3277   14.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3076   13.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852   12.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5501   15.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   11.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323   10.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    9.0599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2078    9.1332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9416    7.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3330    7.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8434   10.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9703    7.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970    4.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    4.3075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3539    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093    2.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3771    3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3937    4.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3918    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539    3.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524   14.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9747   15.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9949   16.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7926   17.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5702   16.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2130   17.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4152   16.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6376   17.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6578   18.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   19.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2331   18.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8759   19.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8960   20.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1141   21.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1341   23.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3523   23.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3723   25.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  1  9  1  6  0  0  0
  3 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  2  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 31 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 31  1  0  0  0  0
 37 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 46 49  1  0  0  0  0
  8 50  2  0  0  0  0
  8 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  1  0  0  0
 54 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  1  0  0  0
 28 58  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 59  1  0  0  0  0
 54 63  1  0  0  0  0
 61 64  1  6  0  0  0
 58 65  2  0  0  0  0
 49 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 49  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 71  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
>  <Mol_ID> (997)
1843

>  <Formula> (997)
C58H73N7O17

>  <MolWeight> (997)
1140.23692

>  <Item Name> (997)
Anidulafungin (LY303366)

>  <Catalog Number> (997)
S4286

>  <Synonyms> (997)
N/A

>  <Target> (997)
Antifection

>  <Form> (997)
Free Base

>  <URL> (997)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (997)
166663-25-8

>  <ALogP> (997)
-0.358

>  <HBA_Count> (997)
8

>  <HBD_Count> (997)
14

>  <Num_RotatableBonds> (997)
14

>  <Name> (997)
Anidulafungin.cdx

$$$$
Chloroambucil.cdx
csChFnd80/05221716292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (998)
1844

>  <Formula> (998)
C14H19Cl2NO2

>  <MolWeight> (998)
304.21216

>  <Item Name> (998)
Chloroambucil

>  <Catalog Number> (998)
S4288

>  <Synonyms> (998)
Chlorambucil

>  <Target> (998)
DNA/RNA Synthesis

>  <Form> (998)
Free Base

>  <URL> (998)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (998)
305-03-3

>  <ALogP> (998)
3.899

>  <HBA_Count> (998)
1

>  <HBD_Count> (998)
0

>  <Num_RotatableBonds> (998)
9

>  <Name> (998)
Chloroambucil.cdx

$$$$
Bambuterol HCl.cdx
csChFnd80/05221716292D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (999)
1845

>  <Formula> (999)
C18H30ClN3O5

>  <MolWeight> (999)
403.9009

>  <Item Name> (999)
Bambuterol HCl

>  <Catalog Number> (999)
S4277

>  <Synonyms> (999)
N/A

>  <Target> (999)
Adrenergic Receptor

>  <Form> (999)
Hydrochloride

>  <URL> (999)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (999)
81732-46-9

>  <ALogP> (999)
2.109

>  <HBA_Count> (999)
4

>  <HBD_Count> (999)
2

>  <Num_RotatableBonds> (999)
8

>  <Name> (999)
Bambuterol HCl.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1846

>  <Formula> (1,000)
C16H21ClIN3O4S

>  <MolWeight> (1,000)
513.77811

>  <Item Name> (1,000)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (1,000)
S7332

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Rho

>  <Form> (1,000)
Free Base

>  <URL> (1,000)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (1,000)
1469337-91-4

>  <ALogP> (1,000)
1.17

>  <HBA_Count> (1,000)
4

>  <HBD_Count> (1,000)
2

>  <Num_RotatableBonds> (1,000)
7

>  <Name> (1,000)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/05221716292D

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 16 28  2  0  0  0  0
 16 29  2  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 17  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 16  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1847

>  <Formula> (1,001)
C29H27F5N2O5S

>  <MolWeight> (1,001)
610.592096

>  <Item Name> (1,001)
SH-4-54

>  <Catalog Number> (1,001)
S7337

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
STAT

>  <Form> (1,001)
Free Base

>  <URL> (1,001)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (1,001)
1456632-40-8

>  <ALogP> (1,001)
6.221

>  <HBA_Count> (1,001)
4

>  <HBD_Count> (1,001)
0

>  <Num_RotatableBonds> (1,001)
9

>  <Name> (1,001)
SH-4-54.cdx

$$$$
Zotarolimus.cdx
csChFnd80/05221716292D

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.6539    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7783    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9907    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4415    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    5.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9907    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5031    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5031    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7156    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    6.8124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5031    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    9.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6534    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2912    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887    9.2501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8560    8.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    6.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   10.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0655   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   12.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531   13.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   14.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   13.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282   12.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6406   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   11.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   12.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   14.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   15.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   16.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   13.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   11.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  1  0  0  0
  8 19  1  6  0  0  0
  9 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  6  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 37 39  1  0  0  0  0
 17 40  2  0  0  0  0
 17 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 44 49  1  0  0  0  0
 37 50  2  0  0  0  0
 39 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 52  1  6  0  0  0
 49 53  2  0  0  0  0
 44 54  1  6  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 57  1  0  0  0  0
 61 63  1  1  0  0  0
 60 65  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 65  1  0  0  0  0
 55 70  1  6  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (1,002)
1850

>  <Formula> (1,002)
C52H79N5O12

>  <MolWeight> (1,002)
966.20996

>  <Item Name> (1,002)
Zotarolimus (ABT-578)

>  <Catalog Number> (1,002)
S7091

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
mTOR

>  <Form> (1,002)
Free Base

>  <URL> (1,002)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

>  <CAS Number> (1,002)
221877-54-9

>  <ALogP> (1,002)
5.793

>  <HBA_Count> (1,002)
13

>  <HBD_Count> (1,002)
1

>  <Num_RotatableBonds> (1,002)
7

>  <Name> (1,002)
Zotarolimus.cdx

$$$$
Rotigotine.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,003)
1851

>  <Formula> (1,003)
C19H25NOS

>  <MolWeight> (1,003)
315.4729

>  <Item Name> (1,003)
Rotigotine

>  <Catalog Number> (1,003)
S4274

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Dopamine Receptor

>  <Form> (1,003)
Free Base

>  <URL> (1,003)
http://www.selleckchem.com/products/rotigotine.html

>  <CAS Number> (1,003)
99755-59-6

>  <ALogP> (1,003)
4.986

>  <HBA_Count> (1,003)
0

>  <HBD_Count> (1,003)
1

>  <Num_RotatableBonds> (1,003)
6

>  <Name> (1,003)
Rotigotine.cdx

$$$$
PD 151746 .cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    6.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,004)
1852

>  <Formula> (1,004)
C11H8FNO2S

>  <MolWeight> (1,004)
237.2501232

>  <Item Name> (1,004)
PD 151746

>  <Catalog Number> (1,004)
S7424

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Cysteine Protease

>  <Form> (1,004)
Free Base

>  <URL> (1,004)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (1,004)
179461-52-0

>  <ALogP> (1,004)
2.49

>  <HBA_Count> (1,004)
1

>  <HBD_Count> (1,004)
1

>  <Num_RotatableBonds> (1,004)
2

>  <Name> (1,004)
PD 151746 .cdx

$$$$
Go6976.cdx
csChFnd80/05221716292D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.8907    8.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924    8.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094    6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    5.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    5.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    4.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    9.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   10.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    9.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    5.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419    6.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4275    7.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222    7.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    7.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   10.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 12 24  1  0  0  0  0
 15 25  2  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1853

>  <Formula> (1,005)
C24H18N4O

>  <MolWeight> (1,005)
378.42592

>  <Item Name> (1,005)
Go6976

>  <Catalog Number> (1,005)
S7119

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
PKC

>  <Form> (1,005)
Free Base

>  <URL> (1,005)
http://www.selleckchem.com/products/go6976.html

>  <CAS Number> (1,005)
136194-77-9

>  <ALogP> (1,005)
4.168

>  <HBA_Count> (1,005)
1

>  <HBD_Count> (1,005)
1

>  <Num_RotatableBonds> (1,005)
2

>  <Name> (1,005)
Go6976.cdx

$$$$
WH-4-023.cdx
csChFnd80/05221716292D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1854

>  <Formula> (1,006)
C32H36N6O4

>  <MolWeight> (1,006)
568.66604

>  <Item Name> (1,006)
WH-4-023

>  <Catalog Number> (1,006)
S7565

>  <Synonyms> (1,006)
KIN001-112

>  <Target> (1,006)
Src

>  <Form> (1,006)
Free Base

>  <URL> (1,006)
http://www.selleckchem.com/products/wh-4-023.html

>  <CAS Number> (1,006)
837422-57-8

>  <ALogP> (1,006)
6.843

>  <HBA_Count> (1,006)
6

>  <HBD_Count> (1,006)
1

>  <Num_RotatableBonds> (1,006)
9

>  <Name> (1,006)
WH-4-023.cdx

$$$$
N6022.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.5114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4238    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0238    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    6.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2283    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5598    7.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6002    8.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8508    5.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1487    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    6.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    7.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    4.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    5.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    5.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    6.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1855

>  <Formula> (1,007)
C24H22N4O3

>  <MolWeight> (1,007)
414.45648

>  <Item Name> (1,007)
N6022

>  <Catalog Number> (1,007)
S7589

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Others

>  <Form> (1,007)
Free Base

>  <URL> (1,007)
http://www.selleckchem.com/products/n6022.html

>  <CAS Number> (1,007)
1208315-24-5

>  <ALogP> (1,007)
3.664

>  <HBA_Count> (1,007)
3

>  <HBD_Count> (1,007)
1

>  <Num_RotatableBonds> (1,007)
7

>  <Name> (1,007)
N6022.cdx

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/05221716292D

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    5.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    6.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    5.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6759    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    4.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0900    4.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3652    4.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    7.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511    7.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891    6.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5032    3.8471    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.9529    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7784    4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6777    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3661    2.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404    5.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9165    3.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7788    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9209    1.3933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2005    1.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3381    3.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1961    4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6132    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3385    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   22.5487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 28 22  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  1  0  0  0
 29 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
1857

>  <Formula> (1,008)
C23H34N3Na2O10P

>  <MolWeight> (1,008)
589.483461

>  <Item Name> (1,008)
Phosphoramidon Disodium Salt

>  <Catalog Number> (1,008)
S7382

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Others

>  <Form> (1,008)
Disodium Salt

>  <URL> (1,008)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (1,008)
164204-38-0

>  <ALogP> (1,008)
0.472

>  <HBA_Count> (1,008)
4

>  <HBD_Count> (1,008)
6

>  <Num_RotatableBonds> (1,008)
11

>  <Name> (1,008)
Phosphoramidon disodium salt.cdx

$$$$
Digoxin .cdx
csChFnd80/05221716292D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9782    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5879    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9194    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9194    9.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879    9.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7650    8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553   10.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  2  0  0  0  0
 35 37  2  0  0  0  0
  2 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 26 45  1  1  0  0  0
 27 46  1  1  0  0  0
 25 47  1  1  0  0  0
 23 48  1  1  0  0  0
 24 49  1  6  0  0  0
 18 50  1  1  0  0  0
 17 51  1  1  0  0  0
 13 52  1  1  0  0  0
 11 53  1  6  0  0  0
  9 54  1  6  0  0  0
  5 55  1  1  0  0  0
  3 56  1  6  0  0  0
  1 57  1  1  0  0  0
 41 58  1  1  0  0  0
 39 59  1  6  0  0  0
 43 60  1  6  0  0  0
 42 61  1  6  0  0  0
M  END
>  <Mol_ID> (1,009)
1858

>  <Formula> (1,009)
C41H64O14

>  <MolWeight> (1,009)
780.93846

>  <Item Name> (1,009)
Digoxin

>  <Catalog Number> (1,009)
S4290

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
Sodium Channel

>  <Form> (1,009)
Free Base

>  <URL> (1,009)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (1,009)
20830-75-5

>  <ALogP> (1,009)
1.999

>  <HBA_Count> (1,009)
8

>  <HBD_Count> (1,009)
5

>  <Num_RotatableBonds> (1,009)
7

>  <Name> (1,009)
Digoxin .cdx

$$$$
Dicoumarol.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
1859

>  <Formula> (1,010)
C19H12O6

>  <MolWeight> (1,010)
336.29498

>  <Item Name> (1,010)
Dicoumarol

>  <Catalog Number> (1,010)
S4299

>  <Synonyms> (1,010)
Dicumarol

>  <Target> (1,010)
Others

>  <Form> (1,010)
Free Base

>  <URL> (1,010)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (1,010)
66-76-2

>  <ALogP> (1,010)
2.789

>  <HBA_Count> (1,010)
4

>  <HBD_Count> (1,010)
2

>  <Num_RotatableBonds> (1,010)
2

>  <Name> (1,010)
Dicoumarol.cdx

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
1860

>  <Formula> (1,011)
C19H17NO3

>  <MolWeight> (1,011)
307.34318

>  <Item Name> (1,011)
SF1670 (PTEN inhibitor)

>  <Catalog Number> (1,011)
S7310

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
PTEN

>  <Form> (1,011)
Free Base

>  <URL> (1,011)
http://www.selleckchem.com/products/sf1670.html

>  <CAS Number> (1,011)
345630-40-2

>  <ALogP> (1,011)
3.475

>  <HBA_Count> (1,011)
3

>  <HBD_Count> (1,011)
1

>  <Num_RotatableBonds> (1,011)
2

>  <Name> (1,011)
SF1670 (PTEN inhibitor).cdx

$$$$
IM-12.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    5.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0643    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    5.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    5.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122    2.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
  1 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
 21 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
1861

>  <Formula> (1,012)
C22H20FN3O2

>  <MolWeight> (1,012)
377.4115032

>  <Item Name> (1,012)
IM-12

>  <Catalog Number> (1,012)
S7566

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
GSK-3

>  <Form> (1,012)
Free Base

>  <URL> (1,012)
http://www.selleckchem.com/products/im-12.html

>  <CAS Number> (1,012)
1129669-05-1

>  <ALogP> (1,012)
3.074

>  <HBA_Count> (1,012)
2

>  <HBD_Count> (1,012)
2

>  <Num_RotatableBonds> (1,012)
5

>  <Name> (1,012)
IM-12.cdx

$$$$
Procainamide hydrochloride.cdx
csChFnd80/05221716292D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1862

>  <Formula> (1,013)
C13H22ClN3O

>  <MolWeight> (1,013)
271.78628

>  <Item Name> (1,013)
Procainamide HCl

>  <Catalog Number> (1,013)
S4294

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Sodium Channel

>  <Form> (1,013)
Hydrochloride

>  <URL> (1,013)
http://www.selleckchem.com/products/procainamide-hcl.html

>  <CAS Number> (1,013)
614-39-1

>  <ALogP> (1,013)
1.509

>  <HBA_Count> (1,013)
1

>  <HBD_Count> (1,013)
2

>  <Num_RotatableBonds> (1,013)
6

>  <Name> (1,013)
Procainamide hydrochloride.cdx

$$$$
deltarasin.cdx
csChFnd80/05221716292D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3664    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6552    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    6.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809    4.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9894    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925    5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    5.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825    8.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    8.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    6.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    4.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   11.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   11.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   10.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  5  1  0  0  0  0
 20  8  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 14  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
1864

>  <Formula> (1,014)
C40H37N5O

>  <MolWeight> (1,014)
603.75468

>  <Item Name> (1,014)
Deltarasin

>  <Catalog Number> (1,014)
S7224

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
PDE

>  <Form> (1,014)
Free Base

>  <URL> (1,014)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (1,014)
1440898-61-2

>  <ALogP> (1,014)
8.52

>  <HBA_Count> (1,014)
3

>  <HBD_Count> (1,014)
1

>  <Num_RotatableBonds> (1,014)
9

>  <Name> (1,014)
deltarasin.cdx

$$$$
Optovin.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    6.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    4.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647    1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7518    0.2468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748    2.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2344    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,015)
1865

>  <Formula> (1,015)
C15H13N3OS2

>  <MolWeight> (1,015)
315.41322

>  <Item Name> (1,015)
Optovin

>  <Catalog Number> (1,015)
S8073

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Calcium Channel

>  <Form> (1,015)
Free Base

>  <URL> (1,015)
http://www.selleckchem.com/products/optovin.html

>  <CAS Number> (1,015)
348575-88-2

>  <ALogP> (1,015)
2.858

>  <HBA_Count> (1,015)
2

>  <HBD_Count> (1,015)
1

>  <Num_RotatableBonds> (1,015)
2

>  <Name> (1,015)
Optovin.cdx

$$$$
Meclofenamate sodium.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
1866

>  <Formula> (1,016)
C14H10Cl2NNaO2

>  <MolWeight> (1,016)
318.13047

>  <Item Name> (1,016)
Meclofenamate sodium

>  <Catalog Number> (1,016)
S4295

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
COX

>  <Form> (1,016)
Sodium Salt

>  <URL> (1,016)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,016)
6385-02-0

>  <ALogP> (1,016)
4.915

>  <HBA_Count> (1,016)
2

>  <HBD_Count> (1,016)
1

>  <Num_RotatableBonds> (1,016)
4

>  <Name> (1,016)
Meclofenamate sodium.cdx

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,017)
1867

>  <Formula> (1,017)
C17H17ClF6N2O

>  <MolWeight> (1,017)
414.7730992

>  <Item Name> (1,017)
Mefloquine HCl

>  <Catalog Number> (1,017)
S4420

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Antifection

>  <Form> (1,017)
Hydrochloride

>  <URL> (1,017)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,017)
51773-92-3

>  <ALogP> (1,017)
4.684

>  <HBA_Count> (1,017)
1

>  <HBD_Count> (1,017)
2

>  <Num_RotatableBonds> (1,017)
4

>  <Name> (1,017)
Mefloquine hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
1868

>  <Formula> (1,018)
C20H18FN5O2

>  <MolWeight> (1,018)
379.3876232

>  <Item Name> (1,018)
HSP990 (NVP-HSP990)

>  <Catalog Number> (1,018)
S7097

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
HSP (e.g. HSP90)

>  <Form> (1,018)
Free Base

>  <URL> (1,018)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (1,018)
934343-74-5

>  <ALogP> (1,018)
2.669

>  <HBA_Count> (1,018)
5

>  <HBD_Count> (1,018)
2

>  <Num_RotatableBonds> (1,018)
3

>  <Name> (1,018)
NVP-HSP990(HSP990) .cdx

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5205    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.5294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    6.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6531    7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    7.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    6.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,019)
1869

>  <Formula> (1,019)
C12H15ClN4O3

>  <MolWeight> (1,019)
298.7255

>  <Item Name> (1,019)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (1,019)
S7120

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Histone Methyltransferase

>  <Form> (1,019)
Hydrochloride 

>  <URL> (1,019)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (1,019)
120964-45-6

>  <ALogP> (1,019)
-0.776

>  <HBA_Count> (1,019)
2

>  <HBD_Count> (1,019)
4

>  <Num_RotatableBonds> (1,019)
2

>  <Name> (1,019)
3-deazaneplanocin A (DZNeP).cdx

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/05221716292D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3452    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7701    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9826    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4074    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701   11.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950   11.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    7.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826   11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074   11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3423   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7472   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7811    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7811    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2060    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4184    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6308    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8433    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0557    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4806    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6930    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9055    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1179    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3303    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5428    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2060    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6308    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8433    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3303    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4184    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0557    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4155    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8203    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5645    5.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7811    6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3520    6.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5645    4.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9935    5.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2060    6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4184    5.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2060    7.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  1  0  0  0
 18 29  1  1  0  0  0
 19 30  1  1  0  0  0
 21 31  1  1  0  0  0
 22 32  2  0  0  0  0
 26 33  2  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 55 67  1  1  0  0  0
 57 68  1  1  0  0  0
 58 69  1  1  0  0  0
 60 70  1  1  0  0  0
 61 71  2  0  0  0  0
 65 72  2  0  0  0  0
 67 73  1  0  0  0  0
 67 74  1  0  0  0  0
 70 75  1  0  0  0  0
 70 76  1  0  0  0  0
 64 77  1  0  0  0  0
 64 78  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  2  0  0  0  0
 80 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
M  END
>  <Mol_ID> (1,020)
1870

>  <Formula> (1,020)
C64H110N6O16

>  <MolWeight> (1,020)
1219.5888

>  <Item Name> (1,020)
Aliskiren Hemifumarate

>  <Catalog Number> (1,020)
S2199

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
RAAS

>  <Form> (1,020)
fumarate salt

>  <URL> (1,020)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (1,020)
173334-58-2

>  <ALogP> (1,020)
1.735

>  <HBA_Count> (1,020)
12

>  <HBD_Count> (1,020)
8

>  <Num_RotatableBonds> (1,020)
40

>  <Name> (1,020)
Aliskiren hemifumarate.cdx

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.9000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0306    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 23 20  1  1  0  0  0
 17 20  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 26 27  1  0  0  0  0
 13 26  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1872

>  <Formula> (1,021)
C24H25ClFN5O3

>  <MolWeight> (1,021)
485.9384032

>  <Item Name> (1,021)
Afatinib (BIBW2992)

>  <Catalog Number> (1,021)
S1011

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
EGFR

>  <Form> (1,021)
Free Base

>  <URL> (1,021)
http://www.selleckchem.com/products/BIBW2992.html

>  <CAS Number> (1,021)
439081-18-2

>  <ALogP> (1,021)
3.917

>  <HBA_Count> (1,021)
5

>  <HBD_Count> (1,021)
2

>  <Num_RotatableBonds> (1,021)
8

>  <Name> (1,021)
BIBW2992 (Afatinib).cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,022)
1877

>  <Formula> (1,022)
C22H26ClF2NO4

>  <MolWeight> (1,022)
441.8959464

>  <Item Name> (1,022)
Nebivolol HCl

>  <Catalog Number> (1,022)
S1549

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Adrenergic Receptor

>  <Form> (1,022)
Hydrochloride

>  <URL> (1,022)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (1,022)
152520-56-4

>  <ALogP> (1,022)
3.939

>  <HBA_Count> (1,022)
2

>  <HBD_Count> (1,022)
3

>  <Num_RotatableBonds> (1,022)
6

>  <Name> (1,022)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/05221716292D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    3.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8996    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0596    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2458    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0453    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8118    3.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8824    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452    8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292    8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596   10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486   10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0860   10.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    6.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7019    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428    1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.4588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5623    3.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    3.7027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3893    2.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3014    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    6.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4949   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7470   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6210   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8731   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3689   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6714   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9235   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2 26  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 28  1  1  0  0  0
  4 10  1  0  0  0  0
  6 27  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
  5 42  1  0  0  0  0
  7 43  1  6  0  0  0
 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1878

>  <Formula> (1,023)
C29H60O20

>  <MolWeight> (1,023)
728.7747

>  <Item Name> (1,023)
Ouabain

>  <Catalog Number> (1,023)
S4016

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Sodium Channel

>  <Form> (1,023)
8hydrate

>  <URL> (1,023)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (1,023)
630-60-4

>  <ALogP> (1,023)
-3.829

>  <HBA_Count> (1,023)
4

>  <HBD_Count> (1,023)
6

>  <Num_RotatableBonds> (1,023)
4

>  <Name> (1,023)
Ouabain Octahydrate.cdx

$$$$
Rosuvastatin calcium.cdx
csChFnd80/05221716292D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1835    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3960    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.5288    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 37 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 55 59  2  0  0  0  0
 53 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 53  1  0  0  0  0
 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (1,024)
1880

>  <Formula> (1,024)
C44H54CaF2N6O12S2

>  <MolWeight> (1,024)
1001.1373664

>  <Item Name> (1,024)
Rosuvastatin Calcium

>  <Catalog Number> (1,024)
S2169

>  <Synonyms> (1,024)
ZD4522

>  <Target> (1,024)
HMG-CoA Reductase

>  <Form> (1,024)
Calcium salt

>  <URL> (1,024)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

>  <CAS Number> (1,024)
147098-20-2

>  <ALogP> (1,024)
1.906

>  <HBA_Count> (1,024)
8

>  <HBD_Count> (1,024)
4

>  <Num_RotatableBonds> (1,024)
20

>  <Name> (1,024)
Rosuvastatin calcium.cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (1,025)
1881

>  <Formula> (1,025)
C17H18N6

>  <MolWeight> (1,025)
306.36502

>  <Item Name> (1,025)
Ruxolitinib (INCB018424)

>  <Catalog Number> (1,025)
S1378

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
JAK

>  <Form> (1,025)
Free Base

>  <URL> (1,025)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (1,025)
941678-49-5

>  <ALogP> (1,025)
2.88

>  <HBA_Count> (1,025)
3

>  <HBD_Count> (1,025)
1

>  <Num_RotatableBonds> (1,025)
4

>  <Name> (1,025)
R-Ruxolitinib.cdx

$$$$
Temsirolimus.cdx
csChFnd80/05221716292D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   16.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   16.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   10.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   10.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9383   10.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    8.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    8.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   11.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707    6.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538    6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    6.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    4.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5092    3.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5092    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9471    3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    5.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    2.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5735    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2517    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4106    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  1  0  0  0
 41 47  1  1  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 24 56  1  6  0  0  0
 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 61 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 68  1  1  0  0  0
 49 69  1  6  0  0  0
 69 70  1  0  0  0  0
 50 71  1  0  0  0  0
 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (1,026)
1882

>  <Formula> (1,026)
C56H87NO16

>  <MolWeight> (1,026)
1030.28708

>  <Item Name> (1,026)
Temsirolimus (CCI-779, NSC 683864)

>  <Catalog Number> (1,026)
S1044

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
mTOR

>  <Form> (1,026)
Free Base

>  <URL> (1,026)
http://www.selleckchem.com/products/Temsirolimus.html

>  <CAS Number> (1,026)
162635-04-3

>  <ALogP> (1,026)
6.039

>  <HBA_Count> (1,026)
12

>  <HBD_Count> (1,026)
3

>  <Num_RotatableBonds> (1,026)
11

>  <Name> (1,026)
Temsirolimus.cdx

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/05221716292D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1883

>  <Formula> (1,027)
C15H22N2O3

>  <MolWeight> (1,027)
278.34678

>  <Item Name> (1,027)
Santacruzamate A (CAY10683)

>  <Catalog Number> (1,027)
S7595

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
HDAC

>  <Form> (1,027)
Free Base

>  <URL> (1,027)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

>  <CAS Number> (1,027)
1477949-42-0

>  <ALogP> (1,027)
1.899

>  <HBA_Count> (1,027)
3

>  <HBD_Count> (1,027)
2

>  <Num_RotatableBonds> (1,027)
9

>  <Name> (1,027)
CAY10683 (Santacruzamate A).cdx

$$$$
6H05.cdx
csChFnd80/05221716292D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.6193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8782    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3031    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  2  0  0  0  0
 17 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1884

>  <Formula> (1,028)
C22H31ClF3N3O4S3

>  <MolWeight> (1,028)
590.1424496

>  <Item Name> (1,028)
6H05

>  <Catalog Number> (1,028)
S7330

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Rho

>  <Form> (1,028)
triflouroacetate

>  <URL> (1,028)
http://www.selleckchem.com/products/6h05.html

>  <CAS Number> (1,028)
No

>  <ALogP> (1,028)
1.174

>  <HBA_Count> (1,028)
3

>  <HBD_Count> (1,028)
1

>  <Num_RotatableBonds> (1,028)
12

>  <Name> (1,028)
6H05.cdx

$$$$
ARQ 621.cdx
csChFnd80/05221716292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
1885

>  <Formula> (1,029)
C28H24Cl2FN5O2

>  <MolWeight> (1,029)
552.4268632

>  <Item Name> (1,029)
ARQ 621

>  <Catalog Number> (1,029)
S7355

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Kinesin

>  <Form> (1,029)
Free Base

>  <URL> (1,029)
http://www.selleckchem.com/products/arq-621.html

>  <CAS Number> (1,029)
1095253-39-6

>  <ALogP> (1,029)
5.98

>  <HBA_Count> (1,029)
3

>  <HBD_Count> (1,029)
2

>  <Num_RotatableBonds> (1,029)
9

>  <Name> (1,029)
ARQ 621.cdx

$$$$
ESI-09.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    6.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 23  3  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1886

>  <Formula> (1,030)
C16H15ClN4O2

>  <MolWeight> (1,030)
330.7689

>  <Item Name> (1,030)
ESI-09

>  <Catalog Number> (1,030)
S7499

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
cAMP

>  <Form> (1,030)
Free Base

>  <URL> (1,030)
http://www.selleckchem.com/products/esi-09.html

>  <CAS Number> (1,030)
263707-16-0

>  <ALogP> (1,030)
4.569

>  <HBA_Count> (1,030)
4

>  <HBD_Count> (1,030)
1

>  <Num_RotatableBonds> (1,030)
5

>  <Name> (1,030)
ESI-09.cdx

$$$$
INCB024360.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8890    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.2544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    1.4544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
1887

>  <Formula> (1,031)
C9H7ClFN5O2

>  <MolWeight> (1,031)
271.6355832

>  <Item Name> (1,031)
INCB024360 analogue

>  <Catalog Number> (1,031)
S7587

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
IDO

>  <Form> (1,031)
Free Base

>  <URL> (1,031)
http://www.selleckchem.com/products/incb024360.html

>  <CAS Number> (1,031)
914471-09-3

>  <ALogP> (1,031)
1.577

>  <HBA_Count> (1,031)
4

>  <HBD_Count> (1,031)
2

>  <Num_RotatableBonds> (1,031)
3

>  <Name> (1,031)
INCB024360.cdx

$$$$
GNE-9605.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.5868   11.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992    9.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992   12.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   12.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   11.7866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   13.8866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   13.1866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241    9.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    9.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744    8.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    7.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    6.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    6.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070    7.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    7.8964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    4.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4591    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    2.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    3.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8132    3.5743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 20 16  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  1  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1888

>  <Formula> (1,032)
C17H20ClF4N7O

>  <MolWeight> (1,032)
449.8336128

>  <Item Name> (1,032)
GNE-9605

>  <Catalog Number> (1,032)
S7368

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
LRRK2

>  <Form> (1,032)
Free Base

>  <URL> (1,032)
http://www.selleckchem.com/products/gne-9605.html

>  <CAS Number> (1,032)
1536200-31-3

>  <ALogP> (1,032)
2.715

>  <HBA_Count> (1,032)
4

>  <HBD_Count> (1,032)
2

>  <Num_RotatableBonds> (1,032)
6

>  <Name> (1,032)
GNE-9605.cdx

$$$$
filgotinib.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1889

>  <Formula> (1,033)
C21H23N5O3S

>  <MolWeight> (1,033)
425.50402

>  <Item Name> (1,033)
Filgotinib£¨GLPG0643)

>  <Catalog Number> (1,033)
S7605

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
JAK

>  <Form> (1,033)
Free Base

>  <URL> (1,033)
http://www.selleckchem.com/products/filgotinib.html

>  <CAS Number> (1,033)
1206161-97-8

>  <ALogP> (1,033)
2.461

>  <HBA_Count> (1,033)
5

>  <HBD_Count> (1,033)
1

>  <Num_RotatableBonds> (1,033)
5

>  <Name> (1,033)
filgotinib.cdx

$$$$
Mupirocin .cdx
csChFnd80/05221716292D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0892    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3684    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211    6.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6003    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7359    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7521    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,034)
1890

>  <Formula> (1,034)
C26H44O9

>  <MolWeight> (1,034)
500.62216

>  <Item Name> (1,034)
Mupirocin

>  <Catalog Number> (1,034)
S4297

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
DNA/RNA Synthesis

>  <Form> (1,034)
Free Base

>  <URL> (1,034)
http://www.selleckchem.com/products/mupirocin.html

>  <CAS Number> (1,034)
12650-69-0

>  <ALogP> (1,034)
2.739

>  <HBA_Count> (1,034)
5

>  <HBD_Count> (1,034)
3

>  <Num_RotatableBonds> (1,034)
17

>  <Name> (1,034)
Mupirocin .cdx

$$$$
PFI-3.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  1  0  0  0
 14 16  1  1  0  0  0
  7 17  2  0  0  0  0
  4 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1892

>  <Formula> (1,035)
C19H19N3O2

>  <MolWeight> (1,035)
321.37306

>  <Item Name> (1,035)
PFI-3

>  <Catalog Number> (1,035)
S7315

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Epigenetic Reader Domain

>  <Form> (1,035)
Free Base

>  <URL> (1,035)
http://www.selleckchem.com/products/pfi-3.html

>  <ALogP> (1,035)
2.438

>  <HBA_Count> (1,035)
2

>  <HBD_Count> (1,035)
1

>  <Num_RotatableBonds> (1,035)
4

>  <Name> (1,035)
PFI-3.cdx

$$$$
LCL161.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,036)
1894

>  <Formula> (1,036)
C26H33FN4O3S

>  <MolWeight> (1,036)
500.6286232

>  <Item Name> (1,036)
LCL161

>  <Catalog Number> (1,036)
S7009

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
IAP

>  <Form> (1,036)
Free Base

>  <URL> (1,036)
http://www.selleckchem.com/products/lcl161.html

>  <CAS Number> (1,036)
1005342-46-0

>  <ALogP> (1,036)
3.785

>  <HBA_Count> (1,036)
4

>  <HBD_Count> (1,036)
2

>  <Num_RotatableBonds> (1,036)
8

>  <Name> (1,036)
LCL161.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1895

>  <Formula> (1,037)
C15H17ClIN3O3

>  <MolWeight> (1,037)
449.67125

>  <Item Name> (1,037)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (1,037)
S7331

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Rho

>  <Form> (1,037)
Free Base

>  <URL> (1,037)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (1,037)
1469337-95-8

>  <ALogP> (1,037)
1.819

>  <HBA_Count> (1,037)
2

>  <HBD_Count> (1,037)
2

>  <Num_RotatableBonds> (1,037)
4

>  <Name> (1,037)
K-Ras(G12C) inhibitor 12.cdx

$$$$
Tasquinimod .cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1896

>  <Formula> (1,038)
C20H17F3N2O4

>  <MolWeight> (1,038)
406.3551896

>  <Item Name> (1,038)
Tasquinimod

>  <Catalog Number> (1,038)
S7617

>  <Synonyms> (1,038)
ABR-215050

>  <Target> (1,038)
HDAC

>  <Form> (1,038)
Free Base

>  <URL> (1,038)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (1,038)
254964-60-8

>  <ALogP> (1,038)
2.797

>  <HBA_Count> (1,038)
3

>  <HBD_Count> (1,038)
1

>  <Num_RotatableBonds> (1,038)
4

>  <Name> (1,038)
Tasquinimod .cdx

$$$$
AGK 2.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
1897

>  <Formula> (1,039)
C23H13Cl2N3O2

>  <MolWeight> (1,039)
434.27422

>  <Item Name> (1,039)
AGK2

>  <Catalog Number> (1,039)
S7577

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Sirtuin

>  <Form> (1,039)
Free Base

>  <URL> (1,039)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (1,039)
304896-28-4

>  <ALogP> (1,039)
5.641

>  <HBA_Count> (1,039)
3

>  <HBD_Count> (1,039)
1

>  <Num_RotatableBonds> (1,039)
4

>  <Name> (1,039)
AGK 2.cdx

$$$$
Anacardic Acid.cdx
csChFnd80/05221716292D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1898

>  <Formula> (1,040)
C22H36O3

>  <MolWeight> (1,040)
348.51944

>  <Item Name> (1,040)
Anacardic Acid

>  <Catalog Number> (1,040)
S7582

>  <Synonyms> (1,040)
6-pentadecylsalicylic Acid

>  <Target> (1,040)
Histone Acetyltransferase

>  <Form> (1,040)
Free Base

>  <URL> (1,040)
http://www.selleckchem.com/products/anacardic-acid.html

>  <CAS Number> (1,040)
16611-84-0

>  <ALogP> (1,040)
8.09

>  <HBA_Count> (1,040)
1

>  <HBD_Count> (1,040)
1

>  <Num_RotatableBonds> (1,040)
15

>  <Name> (1,040)
Anacardic Acid.cdx

$$$$
GNF5837.cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    5.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4445    4.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6542    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0236    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.6395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5930    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9853    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2764    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0640    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 19 13  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 11 29  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1901

>  <Formula> (1,041)
C28H21F4N5O2

>  <MolWeight> (1,041)
535.4922528

>  <Item Name> (1,041)
GNF-5837

>  <Catalog Number> (1,041)
S7519

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Trk receptor

>  <Form> (1,041)
Free Base

>  <URL> (1,041)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (1,041)
1033769-28-6

>  <ALogP> (1,041)
5.993

>  <HBA_Count> (1,041)
2

>  <HBD_Count> (1,041)
5

>  <Num_RotatableBonds> (1,041)
6

>  <Name> (1,041)
GNF5837.cdx

$$$$
PD128907.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857    0.2479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 15  1  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1902

>  <Formula> (1,042)
C14H20ClNO3

>  <MolWeight> (1,042)
285.7665

>  <Item Name> (1,042)
PD128907 HCl

>  <Catalog Number> (1,042)
S2168

>  <Synonyms> (1,042)
PD128907

>  <Target> (1,042)
Dopamine Receptor

>  <Form> (1,042)
Hydrochloride 

>  <URL> (1,042)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (1,042)
112960-16-4

>  <ALogP> (1,042)
2.463

>  <HBA_Count> (1,042)
2

>  <HBD_Count> (1,042)
1

>  <Num_RotatableBonds> (1,042)
2

>  <Name> (1,042)
PD128907.cdx

$$$$
WS6 .cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 20 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1903

>  <Formula> (1,043)
C29H31F3N6O3

>  <MolWeight> (1,043)
568.5900496

>  <Item Name> (1,043)
WS6

>  <Catalog Number> (1,043)
S7442

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
I¦ÊB/IKK

>  <Form> (1,043)
Free Base

>  <URL> (1,043)
http://www.selleckchem.com/products/ws6.html

>  <CAS Number> (1,043)
1421227-53-3

>  <ALogP> (1,043)
4.36

>  <HBA_Count> (1,043)
5

>  <HBD_Count> (1,043)
2

>  <Num_RotatableBonds> (1,043)
10

>  <Name> (1,043)
WS6 .cdx

$$$$
MG 101.cdx
csChFnd80/05221716292D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
1904

>  <Formula> (1,044)
C20H37N3O4

>  <MolWeight> (1,044)
383.52548

>  <Item Name> (1,044)
MG-101 (ALLN)

>  <Catalog Number> (1,044)
S7386

>  <Synonyms> (1,044)
Calpain inhibitor-1

>  <Target> (1,044)
Cysteine Protease

>  <Form> (1,044)
Oxalate

>  <URL> (1,044)
http://www.selleckchem.com/products/mg-101-alln.html

>  <CAS Number> (1,044)
110044-82-1

>  <ALogP> (1,044)
2.348

>  <HBA_Count> (1,044)
4

>  <HBD_Count> (1,044)
3

>  <Num_RotatableBonds> (1,044)
13

>  <Name> (1,044)
MG 101.cdx

$$$$
Splitomicin.cdx
csChFnd80/05221716292D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,045)
1905

>  <Formula> (1,045)
C13H10O2

>  <MolWeight> (1,045)
198.2173

>  <Item Name> (1,045)
Splitomicin

>  <Catalog Number> (1,045)
S7593

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Sirtuin

>  <Form> (1,045)
Free Base

>  <URL> (1,045)
http://www.selleckchem.com/products/splitomicin.html

>  <CAS Number> (1,045)
5690-03-9

>  <ALogP> (1,045)
2.831

>  <HBA_Count> (1,045)
2

>  <HBD_Count> (1,045)
0

>  <Num_RotatableBonds> (1,045)
0

>  <Name> (1,045)
Splitomicin.cdx

$$$$
LY2874455.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    7.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    7.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2303    6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173    8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962    7.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289    8.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,046)
1906

>  <Formula> (1,046)
C21H19Cl2N5O2

>  <MolWeight> (1,046)
444.31386

>  <Item Name> (1,046)
LY2874455

>  <Catalog Number> (1,046)
S7057

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
FGFR

>  <Form> (1,046)
Free Base

>  <URL> (1,046)
http://www.selleckchem.com/products/ly2874455.html

>  <CAS Number> (1,046)
1254473-64-7

>  <ALogP> (1,046)
4.121

>  <HBA_Count> (1,046)
4

>  <HBD_Count> (1,046)
2

>  <Num_RotatableBonds> (1,046)
7

>  <Name> (1,046)
LY2874455.cdx

$$$$
URMC-099.cdx
csChFnd80/05221716292D

 32 37  0  0  0  0  0  0  0  0999 V2000
    3.6873    8.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    7.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    4.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    8.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    9.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195   10.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    9.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    8.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6884    9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8619   10.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084    6.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1847    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172    5.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6790    6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8920    2.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2579    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3985    4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1907

>  <Formula> (1,047)
C27H27N5

>  <MolWeight> (1,047)
421.53678

>  <Item Name> (1,047)
URMC-099

>  <Catalog Number> (1,047)
S7343

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
Others

>  <Form> (1,047)
Free Base

>  <URL> (1,047)
http://www.selleckchem.com/products/urmc-099.html

>  <CAS Number> (1,047)
1229582-33-5

>  <ALogP> (1,047)
4.533

>  <HBA_Count> (1,047)
1

>  <HBD_Count> (1,047)
2

>  <Num_RotatableBonds> (1,047)
4

>  <Name> (1,047)
URMC-099.cdx

$$$$
UMI-77 .cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  8 22  1  0  0  0  0
  7 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1908

>  <Formula> (1,048)
C18H14BrNO5S2

>  <MolWeight> (1,048)
468.34146

>  <Item Name> (1,048)
UMI-77

>  <Catalog Number> (1,048)
S7531

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Bcl-2

>  <Form> (1,048)
Free Base

>  <URL> (1,048)
http://www.selleckchem.com/products/umi-77.html

>  <CAS Number> (1,048)
518303-20-3

>  <ALogP> (1,048)
3.755

>  <HBA_Count> (1,048)
3

>  <HBD_Count> (1,048)
2

>  <Num_RotatableBonds> (1,048)
6

>  <Name> (1,048)
UMI-77 .cdx

$$$$
MI-3.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.8876   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   11.6393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.6838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   11.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
1909

>  <Formula> (1,049)
C18H25N5S2

>  <MolWeight> (1,049)
375.5546

>  <Item Name> (1,049)
MI-3 (Menin-MLL Inhibitor)

>  <Catalog Number> (1,049)
S7619

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Histone Methyltransferase

>  <Form> (1,049)
Free Base

>  <URL> (1,049)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

>  <CAS Number> (1,049)
1271738-59-0

>  <ALogP> (1,049)
4.168

>  <HBA_Count> (1,049)
3

>  <HBD_Count> (1,049)
0

>  <Num_RotatableBonds> (1,049)
3

>  <Name> (1,049)
MI-3.cdx

$$$$
Remodelin.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.6887    5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    6.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    7.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    1.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    4.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.7187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    1.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987    1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    6.3406    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (1,050)
1911

>  <Formula> (1,050)
C15H15BrN4S

>  <MolWeight> (1,050)
363.2754

>  <Item Name> (1,050)
Remodelin

>  <Catalog Number> (1,050)
S7641

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Histone Acetyltransferase

>  <Form> (1,050)
hydrobromide salt

>  <URL> (1,050)
http://www.selleckchem.com/products/remodelin.html

>  <CAS Number> (1,050)
1622921-15-6

>  <ALogP> (1,050)
4.031

>  <HBA_Count> (1,050)
2

>  <HBD_Count> (1,050)
1

>  <Num_RotatableBonds> (1,050)
3

>  <Name> (1,050)
Remodelin.cdx

$$$$
G-749.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
1913

>  <Formula> (1,051)
C25H25BrN6O2

>  <MolWeight> (1,051)
521.409

>  <Item Name> (1,051)
G-749

>  <Catalog Number> (1,051)
S7545

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
FLT3

>  <Form> (1,051)
Free Base

>  <URL> (1,051)
http://www.selleckchem.com/products/g-749.html

>  <CAS Number> (1,051)
1457983-28-6

>  <ALogP> (1,051)
3.919

>  <HBA_Count> (1,051)
4

>  <HBD_Count> (1,051)
3

>  <Num_RotatableBonds> (1,051)
6

>  <Name> (1,051)
G-749.cdx

$$$$
EW-7197.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.6136    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    3.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    6.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680    6.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    8.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    8.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    6.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3680    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    8.7678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  8  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 13 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
1914

>  <Formula> (1,052)
C22H18FN7

>  <MolWeight> (1,052)
399.4236232

>  <Item Name> (1,052)
EW-7197

>  <Catalog Number> (1,052)
S7530

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
TGF-beta/Smad

>  <Form> (1,052)
Free Base

>  <URL> (1,052)
http://www.selleckchem.com/products/ew-7197.html

>  <CAS Number> (1,052)
1352608-82-2

>  <ALogP> (1,052)
3.621

>  <HBA_Count> (1,052)
4

>  <HBD_Count> (1,052)
2

>  <Num_RotatableBonds> (1,052)
5

>  <Name> (1,052)
EW-7197.cdx

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1917

>  <Formula> (1,053)
C14H16ClF2N3S

>  <MolWeight> (1,053)
331.8117464

>  <Item Name> (1,053)
(R)-Nepicastat HCl

>  <Catalog Number> (1,053)
S4926

>  <Synonyms> (1,053)
RS-25560-198 HCl

>  <Target> (1,053)
Hydroxylase

>  <Form> (1,053)
Hydrochloride

>  <URL> (1,053)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

>  <CAS Number> (1,053)
195881-94-8

>  <ALogP> (1,053)
3.008

>  <HBA_Count> (1,053)
0

>  <HBD_Count> (1,053)
2

>  <Num_RotatableBonds> (1,053)
2

>  <Name> (1,053)
(R)-Nepicastat HCL(RS-25560-198).cdx

$$$$
VS-5584 (SB2343).cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1918

>  <Formula> (1,054)
C17H22N8O

>  <MolWeight> (1,054)
354.40958

>  <Item Name> (1,054)
VS-5584 (SB2343)

>  <Catalog Number> (1,054)
S7016

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
PI3K

>  <Form> (1,054)
Free Base

>  <URL> (1,054)
http://www.selleckchem.com/products/vs-5584-sb2343.html

>  <CAS Number> (1,054)
1246560-33-7

>  <ALogP> (1,054)
1.272

>  <HBA_Count> (1,054)
6

>  <HBD_Count> (1,054)
1

>  <Num_RotatableBonds> (1,054)
3

>  <Name> (1,054)
VS-5584 (SB2343).cdx

$$$$
GF 109203X(G 6850).cdx
csChFnd80/05221716292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.1450    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    6.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    8.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   10.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   11.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994    7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    5.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    7.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    8.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   10.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 30  1  0  0  0  0
 10 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1919

>  <Formula> (1,055)
C25H24N4O2

>  <MolWeight> (1,055)
412.48366

>  <Item Name> (1,055)
GF109203X

>  <Catalog Number> (1,055)
S7208

>  <Synonyms> (1,055)
GO 6850

>  <Target> (1,055)
PKC

>  <Form> (1,055)
Free Base

>  <URL> (1,055)
http://www.selleckchem.com/products/gf109203x.html

>  <CAS Number> (1,055)
133052-90-1

>  <ALogP> (1,055)
3.557

>  <HBA_Count> (1,055)
2

>  <HBD_Count> (1,055)
2

>  <Num_RotatableBonds> (1,055)
6

>  <Name> (1,055)
GF 109203X(G 6850).cdx

$$$$
Ro5203280.cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6438    3.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6161    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    6.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6438    6.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3323    8.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8816    7.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6061    6.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9684    4.8316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3323    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0449    1.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1704    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1920

>  <Formula> (1,056)
C27H35F2N7O3

>  <MolWeight> (1,056)
543.6087064

>  <Item Name> (1,056)
Ro3280

>  <Catalog Number> (1,056)
S7248

>  <Synonyms> (1,056)
Ro5203280

>  <Target> (1,056)
PLK

>  <Form> (1,056)
Free Base

>  <URL> (1,056)
http://www.selleckchem.com/products/ro3280.html

>  <CAS Number> (1,056)
1062243-51-9

>  <ALogP> (1,056)
3.245

>  <HBA_Count> (1,056)
5

>  <HBD_Count> (1,056)
2

>  <Num_RotatableBonds> (1,056)
6

>  <Name> (1,056)
Ro5203280.cdx

$$$$
PJ34.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    4.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1921

>  <Formula> (1,057)
C17H18ClN3O2

>  <MolWeight> (1,057)
331.79672

>  <Item Name> (1,057)
PJ34 HCl

>  <Catalog Number> (1,057)
S7300

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
PARP

>  <Form> (1,057)
Hydrochloride

>  <URL> (1,057)
http://www.selleckchem.com/products/pj34-hcl.html

>  <CAS Number> (1,057)
344458-15-7

>  <ALogP> (1,057)
1.811

>  <HBA_Count> (1,057)
2

>  <HBD_Count> (1,057)
2

>  <Num_RotatableBonds> (1,057)
3

>  <Name> (1,057)
PJ34.cdx

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/05221716292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.9642    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769    4.1617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8139    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    2.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    5.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    5.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1922

>  <Formula> (1,058)
C13H15NO2S

>  <MolWeight> (1,058)
249.3287

>  <Item Name> (1,058)
Bay 11-7085

>  <Catalog Number> (1,058)
S7352

>  <Synonyms> (1,058)
Bay 11-7083

>  <Target> (1,058)
I¦ÊB/IKK

>  <Form> (1,058)
Free Base

>  <URL> (1,058)
http://www.selleckchem.com/products/bay-11-7085.html

>  <CAS Number> (1,058)
196309-76-9

>  <ALogP> (1,058)
2.635

>  <HBA_Count> (1,058)
2

>  <HBD_Count> (1,058)
0

>  <Num_RotatableBonds> (1,058)
3

>  <Name> (1,058)
LM-3146 BAY 11-7085.cdx

$$$$
JNK Inhibitor IX.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1923

>  <Formula> (1,059)
C20H16N2OS

>  <MolWeight> (1,059)
332.41884

>  <Item Name> (1,059)
JNK inhibitor IX

>  <Catalog Number> (1,059)
S7508

>  <Synonyms> (1,059)
TCS JNK 5a

>  <Target> (1,059)
JNK

>  <Form> (1,059)
Free Base

>  <URL> (1,059)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (1,059)
312917-14-9

>  <ALogP> (1,059)
4.571

>  <HBA_Count> (1,059)
1

>  <HBD_Count> (1,059)
1

>  <Num_RotatableBonds> (1,059)
2

>  <Name> (1,059)
JNK Inhibitor IX.cdx

$$$$
Nutlin-3a.cdx
csChFnd80/05221716292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9435    6.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    4.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    5.6874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2750    6.8200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7061    8.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081    9.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5713   10.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   10.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693    9.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2930    5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025   12.1367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6882    5.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    7.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    6.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    8.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    7.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    5.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    4.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  6  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 10 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 21  1  0  0  0  0
 36 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,060)
1924

>  <Formula> (1,060)
C30H30Cl2N4O4

>  <MolWeight> (1,060)
581.4896

>  <Item Name> (1,060)
Nutlin-3a

>  <Catalog Number> (1,060)
S8059

>  <Synonyms> (1,060)
(-)-Nutlin-3

>  <Target> (1,060)
Mdm2

>  <Form> (1,060)
Free Base

>  <URL> (1,060)
http://www.selleckchem.com/products/nutlin-3a.html

>  <CAS Number> (1,060)
675576-98-4

>  <ALogP> (1,060)
5.434

>  <HBA_Count> (1,060)
5

>  <HBD_Count> (1,060)
1

>  <Num_RotatableBonds> (1,060)
6

>  <Name> (1,060)
Nutlin-3a.cdx

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/05221716292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129    2.3768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
1927

>  <Formula> (1,061)
C18H29ClN2O

>  <MolWeight> (1,061)
324.88866

>  <Item Name> (1,061)
Levobupivacaine HCl

>  <Catalog Number> (1,061)
S4061

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Sodium Channel

>  <Form> (1,061)
Hydrochloride

>  <URL> (1,061)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

>  <CAS Number> (1,061)
27262-48-2

>  <ALogP> (1,061)
4.692

>  <HBA_Count> (1,061)
1

>  <HBD_Count> (1,061)
1

>  <Num_RotatableBonds> (1,061)
5

>  <Name> (1,061)
levobupivacaine hydrochloride.cdx

$$$$
WS3.cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  8  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
1928

>  <Formula> (1,062)
C28H30F3N7O3

>  <MolWeight> (1,062)
569.5781096

>  <Item Name> (1,062)
WS3

>  <Catalog Number> (1,062)
S7441

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
I¦ÊB/IKK

>  <Form> (1,062)
Free Base

>  <URL> (1,062)
http://www.selleckchem.com/products/ws3.html

>  <CAS Number> (1,062)
1421227-52-2

>  <ALogP> (1,062)
4.234

>  <HBA_Count> (1,062)
5

>  <HBD_Count> (1,062)
3

>  <Num_RotatableBonds> (1,062)
9

>  <Name> (1,062)
WS3.cdx

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1929

>  <Formula> (1,063)
C20H28ClN7O3S

>  <MolWeight> (1,063)
481.99942

>  <Item Name> (1,063)
Cerdulatinib (PRT062070, PRT2070)

>  <Catalog Number> (1,063)
S7634

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
JAK

>  <Form> (1,063)
Hydrochloride

>  <URL> (1,063)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

>  <CAS Number> (1,063)
1369761-01-2

>  <ALogP> (1,063)
1.862

>  <HBA_Count> (1,063)
5

>  <HBD_Count> (1,063)
3

>  <Num_RotatableBonds> (1,063)
8

>  <Name> (1,063)
Cerdulatinib (PRT-062070).cdx

$$$$
CID755673.cdx
csChFnd80/05221716292D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.1331    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    3.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1930

>  <Formula> (1,064)
C12H11NO3

>  <MolWeight> (1,064)
217.22064

>  <Item Name> (1,064)
CID755673

>  <Catalog Number> (1,064)
S7188

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Others

>  <Form> (1,064)
Free Base

>  <URL> (1,064)
http://www.selleckchem.com/products/cid755673.html

>  <CAS Number> (1,064)
521937-07-5

>  <ALogP> (1,064)
1.922

>  <HBA_Count> (1,064)
2

>  <HBD_Count> (1,064)
2

>  <Num_RotatableBonds> (1,064)
0

>  <Name> (1,064)
CID755673.cdx

$$$$
RG7388.cdx
csChFnd80/05221716292D

 42 45  0  0  0  0  0  0  0  0999 V2000
    5.2779    4.1626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5635    2.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9558    2.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5303    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    4.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6490    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0392    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443    6.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    7.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3541    8.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058   10.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760   10.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   10.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272   12.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043   12.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013   13.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4800    7.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571    8.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    6.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    6.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    7.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    8.2626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    2.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    3.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.2415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
  2 33  1  1  0  0  0
  2 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 33 42  3  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,065)
1932

>  <Formula> (1,065)
C31H29Cl2F2N3O4

>  <MolWeight> (1,065)
616.4824664

>  <Item Name> (1,065)
Idasanutlin (RG-7388)

>  <Catalog Number> (1,065)
S7205

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Mdm2

>  <Form> (1,065)
Free Base

>  <URL> (1,065)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

>  <CAS Number> (1,065)
1229705-06-9

>  <ALogP> (1,065)
3.85

>  <HBA_Count> (1,065)
3

>  <HBD_Count> (1,065)
2

>  <Num_RotatableBonds> (1,065)
8

>  <Name> (1,065)
RG7388.cdx

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.7665    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    4.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    7.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    9.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   11.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    9.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    9.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   11.6793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458   11.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   11.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    2.7238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    2.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
1934

>  <Formula> (1,066)
C18H25N5S2

>  <MolWeight> (1,066)
375.5546

>  <Item Name> (1,066)
MI-2 (Menin-MLL inhibitor)

>  <Catalog Number> (1,066)
S7618

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Histone Methyltransferase

>  <Form> (1,066)
Free Base

>  <URL> (1,066)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

>  <CAS Number> (1,066)
1271738-62-5

>  <ALogP> (1,066)
4.161

>  <HBA_Count> (1,066)
3

>  <HBD_Count> (1,066)
0

>  <Num_RotatableBonds> (1,066)
4

>  <Name> (1,066)
MI-2 (Menin-MLL inhibitor).cdx

$$$$
Ketorolac.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.1685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2244    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    7.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9199    5.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1935

>  <Formula> (1,067)
C15H13NO3

>  <MolWeight> (1,067)
255.26862

>  <Item Name> (1,067)
Ketorolac

>  <Catalog Number> (1,067)
S1646

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
COX

>  <Form> (1,067)
Free Base

>  <URL> (1,067)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

>  <CAS Number> (1,067)
74103-07-4

>  <ALogP> (1,067)
2.832

>  <HBA_Count> (1,067)
2

>  <HBD_Count> (1,067)
0

>  <Num_RotatableBonds> (1,067)
3

>  <Name> (1,067)
Ketorolac.cdx

$$$$
3469-LCZ696.cdx
csChFnd80/05221716292D

 66 65  0  0  0  0  0  0  0  0999 V2000
    3.6458    8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    5.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    5.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.6263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7164    5.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5039    3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    8.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   10.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    8.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413    5.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   10.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   10.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1511    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8721   10.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9354    9.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6354    8.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0048    8.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0008    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2133    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4257    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2133    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6381    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8506    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   21.4976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.5037   21.4976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3817   11.7415    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   26.4549    8.5707    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
  9 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  7 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30  7  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  0  0  0  0
A   66
5/2H2O
M  END
>  <Mol_ID> (1,068)
1936

>  <Formula> (1,068)
C48H58N6Na3O8R+3

>  <MolWeight> (1,068)
915.97883

>  <Item Name> (1,068)
LCZ696

>  <Catalog Number> (1,068)
S7678

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
RAAS

>  <Form> (1,068)
Sodium salt hydrate

>  <URL> (1,068)
http://www.selleckchem.com/products/lcz696.html

>  <CAS Number> (1,068)
936623-90-4

>  <ALogP> (1,068)
8.591

>  <HBA_Count> (1,068)
9

>  <HBD_Count> (1,068)
2

>  <Num_RotatableBonds> (1,068)
22

>  <Name> (1,068)
3469-LCZ696.cdx

$$$$
PF-06463922.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0363    2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327    3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    6.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    7.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    7.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    6.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    4.9157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0489    3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    8.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    8.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    6.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    4.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 10 19  1  6  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  2  0  0  0  0
  1 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  2  1  0  0  0  0
  2 26  2  0  0  0  0
 26  1  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  3  0  0  0  0
M  END
>  <Mol_ID> (1,069)
1937

>  <Formula> (1,069)
C21H19FN6O2

>  <MolWeight> (1,069)
406.4129632

>  <Item Name> (1,069)
PF-06463922

>  <Catalog Number> (1,069)
S7536

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
ALK

>  <Form> (1,069)
Free Base

>  <URL> (1,069)
http://www.selleckchem.com/products/pf-06463922.html

>  <CAS Number> (1,069)
1454846-35-5

>  <ALogP> (1,069)
2.343

>  <HBA_Count> (1,069)
4

>  <HBD_Count> (1,069)
1

>  <Num_RotatableBonds> (1,069)
0

>  <Name> (1,069)
PF-06463922.cdx

$$$$
DTP3.cdx
csChFnd80/05221716292D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  2  0  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  8 30  2  0  0  0  0
 10 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,070)
1939

>  <Formula> (1,070)
C26H35N7O5

>  <MolWeight> (1,070)
525.6

>  <Item Name> (1,070)
DTP3

>  <Catalog Number> (1,070)
S7637

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
JNK

>  <Form> (1,070)
Free Base

>  <URL> (1,070)
http://www.selleckchem.com/products/dtp3.html

>  <CAS Number> (1,070)
no

>  <ALogP> (1,070)
0

>  <HBA_Count> (1,070)
4

>  <HBD_Count> (1,070)
7

>  <Num_RotatableBonds> (1,070)
15

>  <Name> (1,070)
DTP3.cdx

$$$$
UNC0631.cdx
csChFnd80/05221716292D

 46 51  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    5.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    4.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,071)
1940

>  <Formula> (1,071)
C37H61N7O2

>  <MolWeight> (1,071)
635.92594

>  <Item Name> (1,071)
UNC0631

>  <Catalog Number> (1,071)
S7610

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Histone Methyltransferase

>  <Form> (1,071)
Free Base

>  <URL> (1,071)
http://www.selleckchem.com/products/unc0631.html

>  <CAS Number> (1,071)
1320288-19-4

>  <ALogP> (1,071)
6.55

>  <HBA_Count> (1,071)
4

>  <HBD_Count> (1,071)
1

>  <Num_RotatableBonds> (1,071)
12

>  <Name> (1,071)
UNC0631.cdx

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/05221716292D

 65 74  0  0  0  0  0  0  0  0999 V2000
    9.6210    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    7.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    6.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216    7.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228    7.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8246    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253    7.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8246    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9216    7.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    7.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    6.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0234    6.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7241    7.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0234    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6222    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0998    8.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2345    9.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   10.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4438   10.3474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2992    9.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    8.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    7.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    6.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    6.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5057    6.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    4.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   10.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   11.1397    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426   11.1421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6547    9.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8659   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8527   11.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6326   12.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4236   11.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2827   11.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2143   12.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2143   13.8383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0019   11.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4220   14.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0034   14.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4220   15.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6305   13.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7934   13.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7934   12.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5845   14.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3750   13.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.7776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5505    2.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  1  0  0  0
 14 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 14  1  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 31  1  0  0  0  0
 12 35  1  0  0  0  0
 35  1  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 23  1  0  0  0  0
 41 43  1  1  0  0  0
 38 43  1  1  0  0  0
 42 44  1  0  0  0  0
 45 44  1  1  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 32 55  1  0  0  0  0
 55 56  2  0  0  0  0
 57 55  1  6  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (1,072)
1941

>  <Formula> (1,072)
C49H54F2N8O6

>  <MolWeight> (1,072)
888.9998664

>  <Item Name> (1,072)
Ledipasvir (GS5885)

>  <Catalog Number> (1,072)
S7579

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
HCV Protease

>  <Form> (1,072)
Free Base

>  <URL> (1,072)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

>  <CAS Number> (1,072)
1256388-51-8

>  <ALogP> (1,072)
7.304

>  <HBA_Count> (1,072)
8

>  <HBD_Count> (1,072)
4

>  <Num_RotatableBonds> (1,072)
12

>  <Name> (1,072)
Ledipasvir (GS5885) .cdx

$$$$
KPT-335.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.2411    6.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    4.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439    5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390    6.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986    7.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5016    6.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045    5.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015    6.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045    5.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0045    5.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7075    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1075    4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8045    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1015    6.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7015    6.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    5.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    5.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    3.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.5989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    1.1677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    4.8165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    6.9968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,073)
1942

>  <Formula> (1,073)
C18H12F6N6O

>  <MolWeight> (1,073)
442.3178992

>  <Item Name> (1,073)
Verdinexor (KPT-335)

>  <Catalog Number> (1,073)
S7707

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
CRM1

>  <Form> (1,073)
Free Base

>  <URL> (1,073)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

>  <CAS Number> (1,073)
1392136-43-4

>  <ALogP> (1,073)
3.496

>  <HBA_Count> (1,073)
4

>  <HBD_Count> (1,073)
2

>  <Num_RotatableBonds> (1,073)
7

>  <Name> (1,073)
KPT-335.cdx

$$$$
RBC8.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.3682    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0367    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  3  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
1943

>  <Formula> (1,074)
C25H20N4O3

>  <MolWeight> (1,074)
424.4513

>  <Item Name> (1,074)
RBC8

>  <Catalog Number> (1,074)
S7606

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Others

>  <Form> (1,074)
Free Base

>  <URL> (1,074)
http://www.selleckchem.com/products/rbc8.html

>  <CAS Number> (1,074)
361185-42-4

>  <ALogP> (1,074)
4.253

>  <HBA_Count> (1,074)
4

>  <HBD_Count> (1,074)
2

>  <Num_RotatableBonds> (1,074)
4

>  <Name> (1,074)
RBC8.cdx

$$$$
SP2509.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  2  0  0  0  0
 13 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,075)
1944

>  <Formula> (1,075)
C19H20ClN3O5S

>  <MolWeight> (1,075)
437.8972

>  <Item Name> (1,075)
SP2509

>  <Catalog Number> (1,075)
S7680

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
Histone Demethylase

>  <Form> (1,075)
Free Base

>  <URL> (1,075)
http://www.selleckchem.com/products/sp2509.html

>  <CAS Number> (1,075)
1423715-09-6

>  <ALogP> (1,075)
1.891

>  <HBA_Count> (1,075)
5

>  <HBD_Count> (1,075)
2

>  <Num_RotatableBonds> (1,075)
5

>  <Name> (1,075)
SP2509.cdx

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  1  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1945

>  <Formula> (1,076)
C25H23ClN2O3

>  <MolWeight> (1,076)
434.91472

>  <Item Name> (1,076)
GSK1324726A (I-BET726)

>  <Catalog Number> (1,076)
S7620

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
Epigenetic Reader Domain

>  <Form> (1,076)
Free Base

>  <URL> (1,076)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

>  <CAS Number> (1,076)
1300031-52-0

>  <ALogP> (1,076)
4.648

>  <HBA_Count> (1,076)
2

>  <HBD_Count> (1,076)
1

>  <Num_RotatableBonds> (1,076)
4

>  <Name> (1,076)
GSK1324726A (I-BET726).cdx

$$$$
EI1.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515    1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867   10.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  3  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1947

>  <Formula> (1,077)
C23H26N4O2

>  <MolWeight> (1,077)
390.47814

>  <Item Name> (1,077)
EI1

>  <Catalog Number> (1,077)
S7611

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Histone Methyltransferase

>  <Form> (1,077)
Free Base

>  <URL> (1,077)
http://www.selleckchem.com/products/ei1.html

>  <CAS Number> (1,077)
1418308-27-6

>  <ALogP> (1,077)
3.54

>  <HBA_Count> (1,077)
2

>  <HBD_Count> (1,077)
2

>  <Num_RotatableBonds> (1,077)
6

>  <Name> (1,077)
EI1.cdx

$$$$
ML141.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    6.0853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6186    7.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9501    7.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    9.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    9.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    8.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908   11.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   12.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    7.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    9.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 14  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,078)
1948

>  <Formula> (1,078)
C22H21N3O3S

>  <MolWeight> (1,078)
407.48544

>  <Item Name> (1,078)
ML141

>  <Catalog Number> (1,078)
S7686

>  <Synonyms> (1,078)
CID-2950007

>  <Target> (1,078)
Rho

>  <Form> (1,078)
Free Base

>  <URL> (1,078)
http://www.selleckchem.com/products/ml141.html

>  <CAS Number> (1,078)
71203-35-5

>  <ALogP> (1,078)
3.87

>  <HBA_Count> (1,078)
4

>  <HBD_Count> (1,078)
1

>  <Num_RotatableBonds> (1,078)
5

>  <Name> (1,078)
ML141.cdx

$$$$
BRD4770.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    6.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    6.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7365    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997    8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1949

>  <Formula> (1,079)
C25H23N3O3

>  <MolWeight> (1,079)
413.46842

>  <Item Name> (1,079)
BRD4770

>  <Catalog Number> (1,079)
S7591

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Histone Methyltransferase

>  <Form> (1,079)
Free Base

>  <URL> (1,079)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (1,079)
1374601-40-7

>  <ALogP> (1,079)
5.094

>  <HBA_Count> (1,079)
4

>  <HBD_Count> (1,079)
1

>  <Num_RotatableBonds> (1,079)
8

>  <Name> (1,079)
BRD4770.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/05221716292D

 22 20  0  0  0  0  0  0  0  0999 V2000
   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5043    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2919    2.8328    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.1417    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    4.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5665    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7790    4.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5665    7.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    3.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1444    3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4890    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2651    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1176    5.8315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4811    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5275    1.6599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1950

>  <Formula> (1,080)
C13H20Cl4N2O3

>  <MolWeight> (1,080)
394.1215

>  <Item Name> (1,080)
PX-478 2HCl

>  <Catalog Number> (1,080)
S7612

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
HIF

>  <Form> (1,080)
Dihydrochlorid

>  <URL> (1,080)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (1,080)
685898-44-6

>  <ALogP> (1,080)
-0.251

>  <HBA_Count> (1,080)
1

>  <HBD_Count> (1,080)
1

>  <Num_RotatableBonds> (1,080)
8

>  <Name> (1,080)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3356    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    9.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  2  0  0  0  0
 12 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,081)
1951

>  <Formula> (1,081)
C22H22O8

>  <MolWeight> (1,081)
414.40528

>  <Item Name> (1,081)
Picropodophyllin (PPP)

>  <Catalog Number> (1,081)
S7668

>  <Synonyms> (1,081)
AXL1717

>  <Target> (1,081)
IGF-1R

>  <Form> (1,081)
Free Base

>  <URL> (1,081)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (1,081)
477-47-4

>  <ALogP> (1,081)
2.111

>  <HBA_Count> (1,081)
7

>  <HBD_Count> (1,081)
1

>  <Num_RotatableBonds> (1,081)
4

>  <Name> (1,081)
S7668-Picropodophyllin (PPP).cdx

$$$$
YK-4-279.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1889    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    8.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1952

>  <Formula> (1,082)
C17H13Cl2NO4

>  <MolWeight> (1,082)
366.19542

>  <Item Name> (1,082)
YK-4-279

>  <Catalog Number> (1,082)
S7679

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
DNA/RNA Synthesis

>  <Form> (1,082)
Free Base

>  <URL> (1,082)
http://www.selleckchem.com/products/yk-4-279.html

>  <CAS Number> (1,082)
1037184-44-3

>  <ALogP> (1,082)
2.946

>  <HBA_Count> (1,082)
3

>  <HBD_Count> (1,082)
1

>  <Num_RotatableBonds> (1,082)
4

>  <Name> (1,082)
YK-4-279.cdx

$$$$
U73122.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5573    5.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267    5.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8635    4.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2329    4.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1697    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7371    2.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7371    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5600    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9600    1.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  1  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1954

>  <Formula> (1,083)
C29H40N2O3

>  <MolWeight> (1,083)
464.6395

>  <Item Name> (1,083)
U73122

>  <Catalog Number> (1,083)
S8011

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Phospholipase (e.g. PLA)

>  <Form> (1,083)
Free Base

>  <URL> (1,083)
http://www.selleckchem.com/products/u73122.html

>  <CAS Number> (1,083)
112648-68-7

>  <ALogP> (1,083)
5.391

>  <HBA_Count> (1,083)
3

>  <HBD_Count> (1,083)
1

>  <Num_RotatableBonds> (1,083)
9

>  <Name> (1,083)
U73122.cdx

$$$$
CAY10603.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.5570    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    3.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    2.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7667    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260    0.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0669    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438    2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4795    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563    2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8920    3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3045    3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258    4.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5813    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7170    3.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5759    5.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9938    3.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1295    3.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1955

>  <Formula> (1,084)
C22H30N4O6

>  <MolWeight> (1,084)
446.4968

>  <Item Name> (1,084)
CAY10603

>  <Catalog Number> (1,084)
S7596

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
HDAC

>  <Form> (1,084)
Free Base

>  <URL> (1,084)
http://www.selleckchem.com/products/cay10603.html

>  <CAS Number> (1,084)
1045792-66-2

>  <ALogP> (1,084)
3.23

>  <HBA_Count> (1,084)
6

>  <HBD_Count> (1,084)
3

>  <Num_RotatableBonds> (1,084)
12

>  <Name> (1,084)
CAY10603.cdx

$$$$
SU 9516.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450    5.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  8 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1956

>  <Formula> (1,085)
C13H11N3O2

>  <MolWeight> (1,085)
241.24534

>  <Item Name> (1,085)
SU9516

>  <Catalog Number> (1,085)
S7636

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
CDK

>  <Form> (1,085)
Free Base

>  <URL> (1,085)
http://www.selleckchem.com/products/su9516.html

>  <CAS Number> (1,085)
377090-84-1

>  <ALogP> (1,085)
0.893

>  <HBA_Count> (1,085)
3

>  <HBD_Count> (1,085)
2

>  <Num_RotatableBonds> (1,085)
2

>  <Name> (1,085)
SU 9516.cdx

$$$$
AT13148.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.8579    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    4.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    7.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6931    7.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    8.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    6.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    7.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    9.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    9.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    9.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    7.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    7.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1958

>  <Formula> (1,086)
C17H16ClN3O

>  <MolWeight> (1,086)
313.78144

>  <Item Name> (1,086)
AT13148

>  <Catalog Number> (1,086)
S7563

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
Akt

>  <Form> (1,086)
Free Base

>  <URL> (1,086)
http://www.selleckchem.com/products/at13148.html

>  <CAS Number> (1,086)
1056901-62-2

>  <ALogP> (1,086)
2.491

>  <HBA_Count> (1,086)
1

>  <HBD_Count> (1,086)
2

>  <Num_RotatableBonds> (1,086)
4

>  <Name> (1,086)
AT13148.cdx

$$$$
LMK-235.cdx
csChFnd80/05221716292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1959

>  <Formula> (1,087)
C15H22N2O4

>  <MolWeight> (1,087)
294.34618

>  <Item Name> (1,087)
LMK-235

>  <Catalog Number> (1,087)
S7569

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
HDAC

>  <Form> (1,087)
Free Base

>  <URL> (1,087)
http://www.selleckchem.com/products/lmk-235.html

>  <CAS Number> (1,087)
1418033-25-6

>  <ALogP> (1,087)
2.204

>  <HBA_Count> (1,087)
3

>  <HBD_Count> (1,087)
2

>  <Num_RotatableBonds> (1,087)
8

>  <Name> (1,087)
LMK-235.cdx

$$$$
PF-431396.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.1710    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    6.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    6.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    9.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    9.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    9.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    9.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    8.5157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   10.9406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456   10.4282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    6.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    6.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    8.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    8.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5705    6.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1960

>  <Formula> (1,088)
C22H21F3N6O3S

>  <MolWeight> (1,088)
506.5007496

>  <Item Name> (1,088)
PF-431396

>  <Catalog Number> (1,088)
S7644

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
FAK

>  <Form> (1,088)
Free Base

>  <URL> (1,088)
http://www.selleckchem.com/products/pf-431396.html

>  <CAS Number> (1,088)
717906-29-1

>  <ALogP> (1,088)
3.102

>  <HBA_Count> (1,088)
5

>  <HBD_Count> (1,088)
3

>  <Num_RotatableBonds> (1,088)
8

>  <Name> (1,088)
PF-431396.cdx

$$$$
BMH-21.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
1961

>  <Formula> (1,089)
C21H20N4O2

>  <MolWeight> (1,089)
360.4091

>  <Item Name> (1,089)
BMH-21

>  <Catalog Number> (1,089)
S7718

>  <Synonyms> (1,089)
N/A

>  <Target> (1,089)
DNA/RNA Synthesis

>  <Form> (1,089)
Free Base

>  <URL> (1,089)
http://www.selleckchem.com/products/bmh-21.html

>  <CAS Number> (1,089)
896705-16-1

>  <ALogP> (1,089)
1.552

>  <HBA_Count> (1,089)
3

>  <HBD_Count> (1,089)
1

>  <Num_RotatableBonds> (1,089)
4

>  <Name> (1,089)
BMH-21.cdx

$$$$
PND-1186 (VS-471).cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    8.4870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    7.9746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    6.5746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1962

>  <Formula> (1,090)
C25H26F3N5O3

>  <MolWeight> (1,090)
501.5008496

>  <Item Name> (1,090)
PND-1186 (VS-4718)

>  <Catalog Number> (1,090)
S7653

>  <Synonyms> (1,090)
SR-2156

>  <Target> (1,090)
FAK

>  <Form> (1,090)
Free Base

>  <URL> (1,090)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

>  <CAS Number> (1,090)
1061353-68-1

>  <ALogP> (1,090)
4.302

>  <HBA_Count> (1,090)
4

>  <HBD_Count> (1,090)
3

>  <Num_RotatableBonds> (1,090)
8

>  <Name> (1,090)
PND-1186 (VS-471).cdx

$$$$
Defactinib.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1963

>  <Formula> (1,091)
C20H21F3N8O3S

>  <MolWeight> (1,091)
510.4927496

>  <Item Name> (1,091)
Defactinib (VS-6063, PF-04554878)

>  <Catalog Number> (1,091)
S7654

>  <Synonyms> (1,091)
VS-6063, PF-04554878

>  <Target> (1,091)
FAK

>  <Form> (1,091)
Free Base

>  <URL> (1,091)
http://www.selleckchem.com/products/defactinib.html

>  <CAS Number> (1,091)
1073154-85-4

>  <ALogP> (1,091)
1.774

>  <HBA_Count> (1,091)
7

>  <HBD_Count> (1,091)
3

>  <Num_RotatableBonds> (1,091)
9

>  <Name> (1,091)
Defactinib.cdx

$$$$
TAI-1.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0541    0.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2693    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8388    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2311    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0540    1.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4846    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1964

>  <Formula> (1,092)
C24H21N3O3S

>  <MolWeight> (1,092)
431.50684

>  <Item Name> (1,092)
TAI-1

>  <Catalog Number> (1,092)
S7495

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Microtubule Associated

>  <Form> (1,092)
Free Base

>  <URL> (1,092)
http://www.selleckchem.com/products/tai-1.html

>  <CAS Number> (1,092)
1334921-03-7

>  <ALogP> (1,092)
4.924

>  <HBA_Count> (1,092)
5

>  <HBD_Count> (1,092)
1

>  <Num_RotatableBonds> (1,092)
6

>  <Name> (1,092)
TAI-1.cdx

$$$$
MS436.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.5932    3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    4.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    3.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4880    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5810    3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9810    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6831    4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853    6.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    6.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0783    4.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8898    7.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    3.6257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    3.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    5.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1965

>  <Formula> (1,093)
C18H17N5O3S

>  <MolWeight> (1,093)
383.42428

>  <Item Name> (1,093)
MS436

>  <Catalog Number> (1,093)
S7305

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Epigenetic Reader Domain

>  <Form> (1,093)
Free Base

>  <URL> (1,093)
http://www.selleckchem.com/products/ms436.html

>  <CAS Number> (1,093)
1395084-25-9

>  <ALogP> (1,093)
3.573

>  <HBA_Count> (1,093)
5

>  <HBD_Count> (1,093)
3

>  <Num_RotatableBonds> (1,093)
5

>  <Name> (1,093)
MS436.cdx

$$$$
GSK2578215A.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
1966

>  <Formula> (1,094)
C24H18FN3O2

>  <MolWeight> (1,094)
399.4170232

>  <Item Name> (1,094)
GSK2578215A

>  <Catalog Number> (1,094)
S7664

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
LRRK2

>  <Form> (1,094)
Free Base

>  <URL> (1,094)
http://www.selleckchem.com/products/gsk2578215a.html

>  <CAS Number> (1,094)
1285515-21-0

>  <ALogP> (1,094)
3.985

>  <HBA_Count> (1,094)
4

>  <HBD_Count> (1,094)
1

>  <Num_RotatableBonds> (1,094)
6

>  <Name> (1,094)
GSK2578215A.cdx

$$$$
HPOB.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,095)
1967

>  <Formula> (1,095)
C17H18N2O4

>  <MolWeight> (1,095)
314.33582

>  <Item Name> (1,095)
HPOB

>  <Catalog Number> (1,095)
S7278

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
HDAC

>  <Form> (1,095)
Free Base

>  <URL> (1,095)
http://www.selleckchem.com/products/hpob.html

>  <CAS Number> (1,095)
1429651-50-2

>  <ALogP> (1,095)
1.33

>  <HBA_Count> (1,095)
2

>  <HBD_Count> (1,095)
2

>  <Num_RotatableBonds> (1,095)
6

>  <Name> (1,095)
HPOB.cdx

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1968

>  <Formula> (1,096)
C23H21Cl2FN4O3

>  <MolWeight> (1,096)
491.3422432

>  <Item Name> (1,096)
Poziotinib (HM781-36B)

>  <Catalog Number> (1,096)
S7358

>  <Synonyms> (1,096)
NOV120101

>  <Target> (1,096)
EGFR

>  <Form> (1,096)
Free Base

>  <URL> (1,096)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

>  <CAS Number> (1,096)
1092364-38-9

>  <ALogP> (1,096)
5.046

>  <HBA_Count> (1,096)
5

>  <HBD_Count> (1,096)
1

>  <Num_RotatableBonds> (1,096)
6

>  <Name> (1,096)
Poziotinib (HM781-36B, NOV120101).cdx

$$$$
ML234.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1969

>  <Formula> (1,097)
C21H23N3O2

>  <MolWeight> (1,097)
349.42622

>  <Item Name> (1,097)
ML324

>  <Catalog Number> (1,097)
S7296

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
Histone Demethylase

>  <Form> (1,097)
Free Base

>  <URL> (1,097)
http://www.selleckchem.com/products/ml324.html

>  <CAS Number> (1,097)
1222800-79-4

>  <ALogP> (1,097)
2.701

>  <HBA_Count> (1,097)
2

>  <HBD_Count> (1,097)
2

>  <Num_RotatableBonds> (1,097)
6

>  <Name> (1,097)
ML234.cdx

$$$$
WAY 100635 meleate.cdx
csChFnd80/05221716292D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6187    5.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394    5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394    3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    1.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    7.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,098)
1970

>  <Formula> (1,098)
C29H38N4O6

>  <MolWeight> (1,098)
538.63522

>  <Item Name> (1,098)
WAY-100635 Maleate

>  <Catalog Number> (1,098)
S2663

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
5-HT Receptor

>  <Form> (1,098)
Maleate 

>  <URL> (1,098)
http://www.selleckchem.com/products/way-100635.html

>  <CAS Number> (1,098)
1092679-51-0

>  <ALogP> (1,098)
1.427

>  <HBA_Count> (1,098)
5

>  <HBD_Count> (1,098)
0

>  <Num_RotatableBonds> (1,098)
9

>  <Name> (1,098)
WAY 100635 meleate.cdx

$$$$
Edoxaban.cdx
csChFnd80/05221716292D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2566    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1628    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576    7.2715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9656    7.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    6.0633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9647    4.8448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3741    4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    3.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    6.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0576    8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    8.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3564    9.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1546    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1558    9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    8.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353    6.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    8.4244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    6.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    8.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    2.9736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3367    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 29 26  1  0  0  0  0
 28 31  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
1971

>  <Formula> (1,099)
C31H40ClN7O8S2

>  <MolWeight> (1,099)
738.2744

>  <Item Name> (1,099)
Edoxaban

>  <Catalog Number> (1,099)
S7280

>  <Synonyms> (1,099)
DU-176b

>  <Target> (1,099)
Factor Xa

>  <Form> (1,099)
Tosylate hydrate

>  <URL> (1,099)
http://www.selleckchem.com/products/edoxaban.html

>  <CAS Number> (1,099)
1229194-11-9

>  <ALogP> (1,099)
2.286

>  <HBA_Count> (1,099)
6

>  <HBD_Count> (1,099)
3

>  <Num_RotatableBonds> (1,099)
7

>  <Name> (1,099)
Edoxaban.cdx

$$$$
4SC-202.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7437    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    3.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452    5.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    6.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    5.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1073    7.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4982    7.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1023    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4981    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898    7.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6858    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2900    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880   10.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    3.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  2  0  0  0  0
 12 31  2  0  0  0  0
  9 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,100)
1972

>  <Formula> (1,100)
C23H21N5O3S

>  <MolWeight> (1,100)
447.50954

>  <Item Name> (1,100)
4SC-202

>  <Catalog Number> (1,100)
S7555

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
HDAC

>  <Form> (1,100)
Free Base

>  <URL> (1,100)
http://www.selleckchem.com/products/4sc-202.html

>  <CAS Number> (1,100)
910462-43-0

>  <ALogP> (1,100)
2.955

>  <HBA_Count> (1,100)
4

>  <HBD_Count> (1,100)
2

>  <Num_RotatableBonds> (1,100)
6

>  <Name> (1,100)
4SC-202.cdx

$$$$
SecinH3.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4057    1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    2.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3519    4.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9681    6.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2544    7.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5844    7.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    6.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280    6.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580    7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2443    8.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006    9.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8706    9.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    2.4615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    5.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    7.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    6.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    8.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    8.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    7.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,101)
1973

>  <Formula> (1,101)
C24H20N4O4S

>  <MolWeight> (1,101)
460.505

>  <Item Name> (1,101)
SecinH3

>  <Catalog Number> (1,101)
S7685

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Others

>  <Form> (1,101)
Free Base

>  <URL> (1,101)
http://www.selleckchem.com/products/secinh3.html

>  <CAS Number> (1,101)
853625-60-2

>  <ALogP> (1,101)
4.748

>  <HBA_Count> (1,101)
6

>  <HBD_Count> (1,101)
1

>  <Num_RotatableBonds> (1,101)
7

>  <Name> (1,101)
SecinH3.cdx

$$$$
GSK2830371.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.4208    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684    3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    3.7175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628    3.3843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4900    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    5.3730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0814    5.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7787    3.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9040    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5014    4.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7632    5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9773    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0052    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4189    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0287    6.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5008    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3087    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 11 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1974

>  <Formula> (1,102)
C23H29ClN4O2S

>  <MolWeight> (1,102)
461.01996

>  <Item Name> (1,102)
GSK2830371

>  <Catalog Number> (1,102)
S7573

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
Angiogenesis

>  <Form> (1,102)
Free Base

>  <URL> (1,102)
http://www.selleckchem.com/products/gsk2830371.html

>  <CAS Number> (1,102)
1404456-53-6

>  <ALogP> (1,102)
4.064

>  <HBA_Count> (1,102)
3

>  <HBD_Count> (1,102)
3

>  <Num_RotatableBonds> (1,102)
9

>  <Name> (1,102)
GSK2830371.cdx

$$$$
OF-1.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.4927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    0.6976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    2.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    4.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  2  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1975

>  <Formula> (1,103)
C17H18BrN3O4S

>  <MolWeight> (1,103)
440.31152

>  <Item Name> (1,103)
OF-1

>  <Catalog Number> (1,103)
S7681

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Epigenetic Reader Domain

>  <Form> (1,103)
Free Base

>  <URL> (1,103)
http://www.selleckchem.com/products/of-1.html

>  <CAS Number> (1,103)
919973-83-4

>  <ALogP> (1,103)
2.81

>  <HBA_Count> (1,103)
4

>  <HBD_Count> (1,103)
1

>  <Num_RotatableBonds> (1,103)
4

>  <Name> (1,103)
OF-1.cdx

$$$$
PI-3065.cdx
csChFnd80/05221716292D

 36 42  0  0  0  0  0  0  0  0999 V2000
    8.9668    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    6.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    8.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792   11.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    6.6824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0694    5.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1076    6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    2.0497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  2  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 18 17  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 14 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
1976

>  <Formula> (1,104)
C27H31FN6OS

>  <MolWeight> (1,104)
506.6380432

>  <Item Name> (1,104)
PI-3065

>  <Catalog Number> (1,104)
S7623

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
PI3K

>  <Form> (1,104)
Free Base

>  <URL> (1,104)
http://www.selleckchem.com/products/pi-3065.html

>  <CAS Number> (1,104)
955977-50-1

>  <ALogP> (1,104)
4.778

>  <HBA_Count> (1,104)
3

>  <HBD_Count> (1,104)
1

>  <Num_RotatableBonds> (1,104)
6

>  <Name> (1,104)
PI-3065.cdx

$$$$
FTI 277 HCl.cdx
csChFnd80/05221716292D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1978

>  <Formula> (1,105)
C22H30ClN3O3S2

>  <MolWeight> (1,105)
484.0749

>  <Item Name> (1,105)
FTI 277 HCl

>  <Catalog Number> (1,105)
S7465

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Transferase

>  <Form> (1,105)
hydrochloride salt

>  <URL> (1,105)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (1,105)
180977-34-8

>  <ALogP> (1,105)
2.897

>  <HBA_Count> (1,105)
3

>  <HBD_Count> (1,105)
3

>  <Num_RotatableBonds> (1,105)
12

>  <Name> (1,105)
FTI 277 HCl.cdx

$$$$
GKT137831.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.3790    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    4.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    7.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    5.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134    7.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361    9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
1979

>  <Formula> (1,106)
C21H19ClN4O2

>  <MolWeight> (1,106)
394.85416

>  <Item Name> (1,106)
GKT137831

>  <Catalog Number> (1,106)
S7171

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
NADPH oxidase

>  <Form> (1,106)
Free Base

>  <URL> (1,106)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (1,106)
1218942-37-0

>  <ALogP> (1,106)
2.366

>  <HBA_Count> (1,106)
2

>  <HBD_Count> (1,106)
1

>  <Num_RotatableBonds> (1,106)
3

>  <Name> (1,106)
GKT137831.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
1980

>  <Formula> (1,107)
C24H28Cl2N2O4

>  <MolWeight> (1,107)
479.39612

>  <Item Name> (1,107)
SBE 13 HCl

>  <Catalog Number> (1,107)
S7720

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
PLK

>  <Form> (1,107)
Hydrochloride

>  <URL> (1,107)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (1,107)
1052532-15-6

>  <ALogP> (1,107)
4.895

>  <HBA_Count> (1,107)
5

>  <HBD_Count> (1,107)
1

>  <Num_RotatableBonds> (1,107)
11

>  <Name> (1,107)
SBE 13 hydrochloride.cdx

$$$$
Bikinin.cdx
csChFnd80/05221716292D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1981

>  <Formula> (1,108)
C9H9BrN2O3

>  <MolWeight> (1,108)
273.08336

>  <Item Name> (1,108)
Bikinin

>  <Catalog Number> (1,108)
S7722

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
GSK-3

>  <Form> (1,108)
Free Base

>  <URL> (1,108)
http://www.selleckchem.com/products/bikinin.html

>  <CAS Number> (1,108)
188011-69-0

>  <ALogP> (1,108)
0.932

>  <HBA_Count> (1,108)
3

>  <HBD_Count> (1,108)
1

>  <Num_RotatableBonds> (1,108)
4

>  <Name> (1,108)
Bikinin.cdx

$$$$
SD208.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1982

>  <Formula> (1,109)
C17H10ClFN6

>  <MolWeight> (1,109)
352.7529032

>  <Item Name> (1,109)
SD-208

>  <Catalog Number> (1,109)
S7624

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
TGF-beta/Smad

>  <Form> (1,109)
Free Base

>  <URL> (1,109)
http://www.selleckchem.com/products/sd-208.html

>  <CAS Number> (1,109)
627536-09-8

>  <ALogP> (1,109)
3.139

>  <HBA_Count> (1,109)
5

>  <HBD_Count> (1,109)
1

>  <Num_RotatableBonds> (1,109)
3

>  <Name> (1,109)
SD208.cdx

$$$$
LFM-A13.cdx
csChFnd80/05221716292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (1,110)
1983

>  <Formula> (1,110)
C11H8Br2N2O2

>  <MolWeight> (1,110)
360.00142

>  <Item Name> (1,110)
LFM-A13

>  <Catalog Number> (1,110)
S7734

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
BTK

>  <Form> (1,110)
Free Base

>  <URL> (1,110)
http://www.selleckchem.com/products/lfm-a13.html

>  <CAS Number> (1,110)
244240-24-2

>  <ALogP> (1,110)
2.645

>  <HBA_Count> (1,110)
1

>  <HBD_Count> (1,110)
2

>  <Num_RotatableBonds> (1,110)
2

>  <Name> (1,110)
LFM-A13.cdx

$$$$
XEN445.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3369    4.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    3.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889    2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8813    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0965    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6659    3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    4.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507    4.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.8662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.2910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (1,111)
1984

>  <Formula> (1,111)
C18H17F3N2O3R

>  <MolWeight> (1,111)
366.3343896

>  <Item Name> (1,111)
XEN445

>  <Catalog Number> (1,111)
S7457

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
Lipase

>  <Form> (1,111)
Free Base

>  <URL> (1,111)
http://www.selleckchem.com/products/xen445.html

>  <CAS Number> (1,111)
1515856-92-4

>  <ALogP> (1,111)
3.725

>  <HBA_Count> (1,111)
3

>  <HBD_Count> (1,111)
0

>  <Num_RotatableBonds> (1,111)
6

>  <Name> (1,111)
XEN445.cdx

$$$$
CCG-1423.cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    4.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    3.2404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    6.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    6.2636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    6.2636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    7.6636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    2.7989    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9163    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3415    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1986

>  <Formula> (1,112)
C18H13ClF6N2O3

>  <MolWeight> (1,112)
454.7508392

>  <Item Name> (1,112)
CCG-1423

>  <Catalog Number> (1,112)
S7719

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Rho

>  <Form> (1,112)
Free Base

>  <URL> (1,112)
http://www.selleckchem.com/products/ccg-1423.html

>  <CAS Number> (1,112)
285986-88-1

>  <ALogP> (1,112)
4.553

>  <HBA_Count> (1,112)
3

>  <HBD_Count> (1,112)
2

>  <Num_RotatableBonds> (1,112)
7

>  <Name> (1,112)
CCG-1423.cdx

$$$$
LDC1267.cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6073    6.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5441    7.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8441    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4747    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379    9.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7280   10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912   11.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9316    7.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4608    6.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8479    5.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7058    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1766    8.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7895    8.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2621    9.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0881    6.7565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,113)
1987

>  <Formula> (1,113)
C30H26F2N4O5

>  <MolWeight> (1,113)
560.5480464

>  <Item Name> (1,113)
LDC1267

>  <Catalog Number> (1,113)
S7638

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
Axl

>  <Form> (1,113)
Free Base

>  <URL> (1,113)
http://www.selleckchem.com/products/ldc1267.html

>  <CAS Number> (1,113)
1361030-48-9

>  <ALogP> (1,113)
6.213

>  <HBA_Count> (1,113)
7

>  <HBD_Count> (1,113)
1

>  <Num_RotatableBonds> (1,113)
9

>  <Name> (1,113)
LDC1267.cdx

$$$$
LY2584702 tosylate.cdx
csChFnd80/05221716292D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.6247    5.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    6.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    3.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472    5.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    6.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    6.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064    4.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    6.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5328    7.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    7.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9144    7.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9736    6.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2960    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    7.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000    8.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000   10.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776   10.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3779    9.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    9.6584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    9.1062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   10.0639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,114)
1988

>  <Formula> (1,114)
C28H27F4N7O3S

>  <MolWeight> (1,114)
617.6176928

>  <Item Name> (1,114)
LY2584702 tosylate

>  <Catalog Number> (1,114)
S7704

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
S6 Kinase

>  <Form> (1,114)
Tosylate

>  <URL> (1,114)
http://www.selleckchem.com/products/ly2584702-tosylate.html

>  <CAS Number> (1,114)
1082949-68-5

>  <ALogP> (1,114)
5.829

>  <HBA_Count> (1,114)
4

>  <HBD_Count> (1,114)
1

>  <Num_RotatableBonds> (1,114)
5

>  <Name> (1,114)
LY2584702 tosylate.cdx

$$$$
RN486.cdx
csChFnd80/05221716292D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.6082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5117    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7242    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7242    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5117    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5117    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9324    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9324    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1406    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7737    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7737    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1986    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1986    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9862    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4068    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1989

>  <Formula> (1,115)
C35H35FN6O3

>  <MolWeight> (1,115)
606.6892032

>  <Item Name> (1,115)
RN486

>  <Catalog Number> (1,115)
S7080

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
BTK

>  <Form> (1,115)
Free Base

>  <URL> (1,115)
http://www.selleckchem.com/products/rn486.html

>  <CAS Number> (1,115)
no

>  <ALogP> (1,115)
3.061

>  <HBA_Count> (1,115)
3

>  <HBD_Count> (1,115)
2

>  <Num_RotatableBonds> (1,115)
7

>  <Name> (1,115)
RN486.cdx

$$$$
Dovitinib Lactate.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4650    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    9.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   10.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    8.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    7.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    8.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    9.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   10.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   10.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    6.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    6.0475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    7.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    6.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    7.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    8.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213    4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848    6.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    7.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8842    6.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6195    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6829    6.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    7.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5482    7.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0823    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7840    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
1990

>  <Formula> (1,116)
C24H27FN6O4

>  <MolWeight> (1,116)
482.5073832

>  <Item Name> (1,116)
Dovitinib (TKI258) Lactate

>  <Catalog Number> (1,116)
S7765

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
FLT3

>  <Form> (1,116)
Lactate

>  <URL> (1,116)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

>  <CAS Number> (1,116)
915769-50-5

>  <ALogP> (1,116)
-1.646

>  <HBA_Count> (1,116)
3

>  <HBD_Count> (1,116)
4

>  <Num_RotatableBonds> (1,116)
3

>  <Name> (1,116)
Dovitinib Lactate.cdx

$$$$
BLZ945.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5663    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0663    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,117)
1991

>  <Formula> (1,117)
C20H22N4O3S

>  <MolWeight> (1,117)
398.47868

>  <Item Name> (1,117)
BLZ945

>  <Catalog Number> (1,117)
S7725

>  <Synonyms> (1,117)
N/A

>  <Target> (1,117)
CSF-1R

>  <Form> (1,117)
Free Base

>  <URL> (1,117)
http://www.selleckchem.com/products/blz945.html

>  <CAS Number> (1,117)
953769-46-5

>  <ALogP> (1,117)
3.201

>  <HBA_Count> (1,117)
4

>  <HBD_Count> (1,117)
3

>  <Num_RotatableBonds> (1,117)
5

>  <Name> (1,117)
BLZ945.cdx

$$$$
Calpeptin.cdx
csChFnd80/05221716292D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
1992

>  <Formula> (1,118)
C20H30N2O4

>  <MolWeight> (1,118)
362.4632

>  <Item Name> (1,118)
Calpeptin

>  <Catalog Number> (1,118)
S7396

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
Cysteine Protease

>  <Form> (1,118)
Free Base

>  <URL> (1,118)
http://www.selleckchem.com/products/calpeptin.html

>  <CAS Number> (1,118)
117591-20-5

>  <ALogP> (1,118)
3.8

>  <HBA_Count> (1,118)
4

>  <HBD_Count> (1,118)
2

>  <Num_RotatableBonds> (1,118)
12

>  <Name> (1,118)
Calpeptin.cdx

$$$$
LY2090314.cdx
csChFnd80/05221716292D

 38 44  0  0  0  0  0  0  0  0999 V2000
    4.4967    3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    2.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    4.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    5.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    4.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187    4.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490    6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    7.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0368    9.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389    8.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    7.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871    9.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    9.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4645    6.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877    4.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    4.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8802    6.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7422    4.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6280    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2193    7.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716    2.2143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 25 27  2  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
  9 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1993

>  <Formula> (1,119)
C28H25FN6O3

>  <MolWeight> (1,119)
512.5349032

>  <Item Name> (1,119)
LY2090314

>  <Catalog Number> (1,119)
S7063

>  <Synonyms> (1,119)
603288-22-8

>  <Target> (1,119)
GSK-3

>  <Form> (1,119)
Free Base

>  <URL> (1,119)
http://www.selleckchem.com/products/ly2090314.html

>  <CAS Number> (1,119)
603288-22-8

>  <ALogP> (1,119)
2.707

>  <HBA_Count> (1,119)
4

>  <HBD_Count> (1,119)
1

>  <Num_RotatableBonds> (1,119)
2

>  <Name> (1,119)
LY2090314.cdx

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/05221716292D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.7305    2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469    2.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    4.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1580    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5502    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2946    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9024    3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5915    0.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8035    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5110    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    4.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    3.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1994

>  <Formula> (1,120)
C20H16N6O

>  <MolWeight> (1,120)
356.38064

>  <Item Name> (1,120)
CH5183284 (Debio-1347)

>  <Catalog Number> (1,120)
S7665

>  <Synonyms> (1,120)
FF284

>  <Target> (1,120)
FGFR

>  <Form> (1,120)
Free Base

>  <URL> (1,120)
http://www.selleckchem.com/products/ch5183284-debio-1347.html

>  <CAS Number> (1,120)
1265229-25-1

>  <ALogP> (1,120)
3.199

>  <HBA_Count> (1,120)
3

>  <HBD_Count> (1,120)
3

>  <Num_RotatableBonds> (1,120)
3

>  <Name> (1,120)
CH5183284 (Debio 1347).cdx

$$$$
UNC0379.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1995

>  <Formula> (1,121)
C23H35N5O2

>  <MolWeight> (1,121)
413.5563

>  <Item Name> (1,121)
UNC0379

>  <Catalog Number> (1,121)
S7570

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Histone Methyltransferase

>  <Form> (1,121)
Free Base

>  <URL> (1,121)
http://www.selleckchem.com/products/unc0379.html

>  <CAS Number> (1,121)
1620401-82-2

>  <ALogP> (1,121)
4.545

>  <HBA_Count> (1,121)
4

>  <HBD_Count> (1,121)
1

>  <Num_RotatableBonds> (1,121)
10

>  <Name> (1,121)
UNC0379.cdx

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/05221716292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1997

>  <Formula> (1,122)
C14H22Cl2N2

>  <MolWeight> (1,122)
289.24388

>  <Item Name> (1,122)
GSK-LSD1 2HCl

>  <Catalog Number> (1,122)
S7574

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
Histone Demethylase

>  <Form> (1,122)
Dihydrochloride

>  <URL> (1,122)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

>  <CAS Number> (1,122)
1431368-48-7

>  <ALogP> (1,122)
1.964

>  <HBA_Count> (1,122)
0

>  <HBD_Count> (1,122)
2

>  <Num_RotatableBonds> (1,122)
3

>  <Name> (1,122)
GSK-LSD1  dihydrochloride.cdx

$$$$
BQU57.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.8595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1544    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    9.4546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    9.4546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.8546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    4.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1998

>  <Formula> (1,123)
C16H13F3N4O

>  <MolWeight> (1,123)
334.2958296

>  <Item Name> (1,123)
BQU57

>  <Catalog Number> (1,123)
S7607

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
Rho

>  <Form> (1,123)
Free Base

>  <URL> (1,123)
http://www.selleckchem.com/products/bqu57.html

>  <CAS Number> (1,123)
1637739-82-2

>  <ALogP> (1,123)
2.861

>  <HBA_Count> (1,123)
2

>  <HBD_Count> (1,123)
1

>  <Num_RotatableBonds> (1,123)
2

>  <Name> (1,123)
BQU57.cdx

$$$$
SB273005.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2189    1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    1.9805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1913    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    4.5032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2189    4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4567    5.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5913    3.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4567    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8411    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7140    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3525    2.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9470    6.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8169    7.9872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5674    7.1044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4373    8.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  2  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1999

>  <Formula> (1,124)
C22H24F3N3O4

>  <MolWeight> (1,124)
451.4388696

>  <Item Name> (1,124)
SB273005

>  <Catalog Number> (1,124)
S7540

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
Integrin

>  <Form> (1,124)
Free Base

>  <URL> (1,124)
http://www.selleckchem.com/products/sb273005.html

>  <CAS Number> (1,124)
205678-31-5

>  <ALogP> (1,124)
3.364

>  <HBA_Count> (1,124)
4

>  <HBD_Count> (1,124)
1

>  <Num_RotatableBonds> (1,124)
9

>  <Name> (1,124)
SB273005.cdx

$$$$
GSK1265744.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    1.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4912    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  6 20  1  0  0  0  0
  2 21  1  0  0  0  0
  9 22  2  0  0  0  0
 11 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 18 27  1  6  0  0  0
 24 28  1  6  0  0  0
 16 29  2  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
2000

>  <Formula> (1,125)
C19H17F2N3O5

>  <MolWeight> (1,125)
405.3521864

>  <Item Name> (1,125)
Cabotegravir (GSK744, GSK1265744)

>  <Catalog Number> (1,125)
S7766

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Integrase

>  <Form> (1,125)
Free Base

>  <URL> (1,125)
http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

>  <CAS Number> (1,125)
1051375-10-0

>  <ALogP> (1,125)
0.237

>  <HBA_Count> (1,125)
4

>  <HBD_Count> (1,125)
2

>  <Num_RotatableBonds> (1,125)
3

>  <Name> (1,125)
GSK1265744.cdx

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/05221716292D

 61 63  0  0  0  0  0  0  0  0999 V2000
    9.7222   17.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9147    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4745    7.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.7134    6.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8975    7.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8427    8.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038    9.2617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4197    8.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4604    5.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9255    6.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630   10.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7278    9.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6728    9.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199   10.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4339   10.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5617   11.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0968    9.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979    9.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5080    7.3270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9966    6.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7663    5.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2229    4.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2141    5.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1091    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0811    8.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9156   11.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256    8.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0437    8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    6.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    6.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   10.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090   11.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717   10.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    9.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065    8.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8905    4.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    6.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5929    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3095    3.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    8.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9399    7.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4152    8.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    8.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6604    8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    8.9227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6604    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522   10.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6358    4.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 12  1  1  0  0  0
 11 12  1  0  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22  5  1  0  0  0  0
  6 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22  4  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 30  1  0  0  0  0
  6 11  1  1  0  0  0
 21 25  1  1  0  0  0
 32 38  1  0  0  0  0
 32 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  2  0  0  0  0
 19 46  1  0  0  0  0
 46 21  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 27 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 29 51  1  0  0  0  0
 51 53  1  1  0  0  0
  4 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
2001

>  <Formula> (1,126)
C43H59NO17

>  <MolWeight> (1,126)
861.92506

>  <Item Name> (1,126)
Docetaxel Trihydrate

>  <Catalog Number> (1,126)
S7787

>  <Synonyms> (1,126)
RP56976 (NSC 628503) Trihydrate

>  <Target> (1,126)
Microtubule Associated

>  <Form> (1,126)
Trihydrate

>  <URL> (1,126)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

>  <CAS Number> (1,126)
148408-66-6

>  <ALogP> (1,126)
1.964

>  <HBA_Count> (1,126)
10

>  <HBD_Count> (1,126)
4

>  <Num_RotatableBonds> (1,126)
13

>  <Name> (1,126)
Docetaxel Trihydrate.cdx

$$$$
EPZ015666.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
2002

>  <Formula> (1,127)
C20H25N5O3

>  <MolWeight> (1,127)
383.4442

>  <Item Name> (1,127)
EPZ015666

>  <Catalog Number> (1,127)
S7748

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
Histone Methyltransferase

>  <Form> (1,127)
Free Base

>  <URL> (1,127)
http://www.selleckchem.com/products/epz015666.html

>  <CAS Number> (1,127)
1616391-65-1

>  <ALogP> (1,127)
1.038

>  <HBA_Count> (1,127)
4

>  <HBD_Count> (1,127)
3

>  <Num_RotatableBonds> (1,127)
7

>  <Name> (1,127)
EPZ015666.cdx

$$$$
LM-3572.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.5333    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    3.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    3.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    0.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838    2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0025    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6134    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0590    3.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080    4.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5344    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9800    3.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2004    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9552    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3961    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1572    5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  2  0  0  0  0
 25 12  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
2005

>  <Formula> (1,128)
C22H27FN4O2

>  <MolWeight> (1,128)
398.4737832

>  <Item Name> (1,128)
Sunitinib

>  <Catalog Number> (1,128)
S7781

>  <Synonyms> (1,128)
SU11248

>  <Target> (1,128)
PDGFR

>  <Form> (1,128)
Free Base

>  <URL> (1,128)
http://www.selleckchem.com/products/sunitinib.html

>  <CAS Number> (1,128)
557795-19-4

>  <ALogP> (1,128)
2.997

>  <HBA_Count> (1,128)
2

>  <HBD_Count> (1,128)
3

>  <Num_RotatableBonds> (1,128)
7

>  <Name> (1,128)
LM-3572.cdx

$$$$
Elacridar.cdx
csChFnd80/05221716292D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4704    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9655    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2607    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9583    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8631    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  3 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,129)
2006

>  <Formula> (1,129)
C34H33N3O5

>  <MolWeight> (1,129)
563.64292

>  <Item Name> (1,129)
Elacridar (GF120918)

>  <Catalog Number> (1,129)
S7772

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
P-gp

>  <Form> (1,129)
Free Base

>  <URL> (1,129)
http://www.selleckchem.com/products/elacridar-gf120918.html

>  <CAS Number> (1,129)
143664-11-3

>  <ALogP> (1,129)
5.742

>  <HBA_Count> (1,129)
5

>  <HBD_Count> (1,129)
2

>  <Num_RotatableBonds> (1,129)
8

>  <Name> (1,129)
Elacridar.cdx

$$$$
Erlotinib free Base.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,130)
2007

>  <Formula> (1,130)
C22H23N3O4

>  <MolWeight> (1,130)
393.43572

>  <Item Name> (1,130)
Erlotinib

>  <Catalog Number> (1,130)
S7786

>  <Synonyms> (1,130)
CP358774, NSC 718781

>  <Target> (1,130)
EGFR

>  <Form> (1,130)
Free Base

>  <URL> (1,130)
http://www.selleckchem.com/products/erlotinib.html

>  <CAS Number> (1,130)
183321-74-6

>  <ALogP> (1,130)
4.309

>  <HBA_Count> (1,130)
6

>  <HBD_Count> (1,130)
1

>  <Num_RotatableBonds> (1,130)
10

>  <Name> (1,130)
Erlotinib free Base.cdx

$$$$
CL-387785.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0593    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5463    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  3  0  0  0  0
 15 16  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 18  2  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,131)
2008

>  <Formula> (1,131)
C18H13BrN4O

>  <MolWeight> (1,131)
381.22602

>  <Item Name> (1,131)
CL-387785 (EKI-785)

>  <Catalog Number> (1,131)
S7557

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
EGFR

>  <Form> (1,131)
Free Base

>  <URL> (1,131)
http://www.selleckchem.com/products/cl-387785-eki-785.html

>  <CAS Number> (1,131)
194423-06-8

>  <ALogP> (1,131)
4.568

>  <HBA_Count> (1,131)
3

>  <HBD_Count> (1,131)
2

>  <Num_RotatableBonds> (1,131)
4

>  <Name> (1,131)
CL-387785.cdx

$$$$
PF-2341066.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    3.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    2.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0982    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.0014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    6.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    5.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    7.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    8.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    8.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  1  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
2009

>  <Formula> (1,132)
C21H22Cl2FN5O

>  <MolWeight> (1,132)
450.3366832

>  <Item Name> (1,132)
Crizotinib (PF-02341066)

>  <Catalog Number> (1,132)
S1068

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
c-Met, ALK

>  <Form> (1,132)
Free Base

>  <URL> (1,132)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (1,132)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (1,132)
3.693

>  <HBA_Count> (1,132)
3

>  <HBD_Count> (1,132)
2

>  <Num_RotatableBonds> (1,132)
5

>  <Name> (1,132)
PF-2341066.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.9938    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    4.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.2612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
2010

>  <Formula> (1,133)
C24H30ClN7O2

>  <MolWeight> (1,133)
483.9937

>  <Item Name> (1,133)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (1,133)
S1116

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
CDK

>  <Form> (1,133)
Hydrochloride

>  <URL> (1,133)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (1,133)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (1,133)
3.183

>  <HBA_Count> (1,133)
5

>  <HBD_Count> (1,133)
2

>  <Num_RotatableBonds> (1,133)
5

>  <Name> (1,133)
PD-0332991 hydrochloride.cdx

$$$$
S-crizotinib.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0958    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    4.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    4.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9491    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    0.7810    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.2521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    2.4284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    3.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    2.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    2.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  6  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
2011

>  <Formula> (1,134)
C21H22Cl2FN5O

>  <MolWeight> (1,134)
450.3366832

>  <Item Name> (1,134)
(S)-crizotinib

>  <Catalog Number> (1,134)
S7505

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
MTH1

>  <Form> (1,134)
Free Base

>  <URL> (1,134)
http://www.selleckchem.com/products/s-crizotinib.html

>  <CAS Number> (1,134)
1374356-45-2

>  <ALogP> (1,134)
3.693

>  <HBA_Count> (1,134)
3

>  <HBD_Count> (1,134)
2

>  <Num_RotatableBonds> (1,134)
5

>  <Name> (1,134)
S-crizotinib.cdx

$$$$
STF-083010.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.7565    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533    4.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522    6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    3.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  1 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,135)
2014

>  <Formula> (1,135)
C15H11NO3S2

>  <MolWeight> (1,135)
317.38274

>  <Item Name> (1,135)
STF-083010

>  <Catalog Number> (1,135)
S7771

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
Others

>  <Form> (1,135)
Free Base

>  <URL> (1,135)
http://www.selleckchem.com/products/stf-083010.html

>  <CAS Number> (1,135)
307543-71-1

>  <ALogP> (1,135)
3.454

>  <HBA_Count> (1,135)
3

>  <HBD_Count> (1,135)
1

>  <Num_RotatableBonds> (1,135)
3

>  <Name> (1,135)
STF-083010.cdx

$$$$
FRAX597.cdx
csChFnd80/05221716292D

 39 44  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6779    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9147    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5453    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,136)
2015

>  <Formula> (1,136)
C29H28ClN7OS

>  <MolWeight> (1,136)
558.09692

>  <Item Name> (1,136)
FRAX597

>  <Catalog Number> (1,136)
S7271

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
PAK

>  <Form> (1,136)
Free Base

>  <URL> (1,136)
http://www.selleckchem.com/products/frax597.html

>  <CAS Number> (1,136)
1286739-19-2

>  <ALogP> (1,136)
5.166

>  <HBA_Count> (1,136)
4

>  <HBD_Count> (1,136)
1

>  <Num_RotatableBonds> (1,136)
6

>  <Name> (1,136)
FRAX597.cdx

$$$$
Combretastatin A4.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1001    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3143    2.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5262    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8907    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
2016

>  <Formula> (1,137)
C18H20O5

>  <MolWeight> (1,137)
316.3484

>  <Item Name> (1,137)
Combretastatin A4

>  <Catalog Number> (1,137)
S7783

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
Microtubule Associated

>  <Form> (1,137)
Free Base

>  <URL> (1,137)
http://www.selleckchem.com/products/combretastatin-a4.html

>  <CAS Number> (1,137)
117048-59-6

>  <ALogP> (1,137)
3.508

>  <HBA_Count> (1,137)
4

>  <HBD_Count> (1,137)
1

>  <Num_RotatableBonds> (1,137)
6

>  <Name> (1,137)
Combretastatin A4.cdx

$$$$
Ro-3306.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    7.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176    7.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1850    9.3513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
2018

>  <Formula> (1,138)
C18H13N3OS2

>  <MolWeight> (1,138)
351.44532

>  <Item Name> (1,138)
Ro-3306

>  <Catalog Number> (1,138)
S7747

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
CDK

>  <Form> (1,138)
Free Base

>  <URL> (1,138)
http://www.selleckchem.com/products/ro-3306.html

>  <CAS Number> (1,138)
872573-93-8

>  <ALogP> (1,138)
3.712

>  <HBA_Count> (1,138)
3

>  <HBD_Count> (1,138)
1

>  <Num_RotatableBonds> (1,138)
4

>  <Name> (1,138)
Ro-3306.cdx

$$$$
BRD73954.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
2019

>  <Formula> (1,139)
C16H16N2O3

>  <MolWeight> (1,139)
284.30984

>  <Item Name> (1,139)
BRD73954

>  <Catalog Number> (1,139)
S7726

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
HDAC

>  <Form> (1,139)
Free Base

>  <URL> (1,139)
http://www.selleckchem.com/products/brd73954.html

>  <CAS Number> (1,139)
1440209-96-0

>  <ALogP> (1,139)
1.957

>  <HBA_Count> (1,139)
2

>  <HBD_Count> (1,139)
2

>  <Num_RotatableBonds> (1,139)
5

>  <Name> (1,139)
BRD73954.cdx

$$$$
Liproxstatin-1.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
2020

>  <Formula> (1,140)
C19H21ClN4

>  <MolWeight> (1,140)
340.84984

>  <Item Name> (1,140)
Liproxstatin-1

>  <Catalog Number> (1,140)
S7699

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
Ferroptosis

>  <Form> (1,140)
Free Base

>  <URL> (1,140)
http://www.selleckchem.com/products/liproxstatin-1.html

>  <CAS Number> (1,140)
950455-15-9

>  <ALogP> (1,140)
2.598

>  <HBA_Count> (1,140)
1

>  <HBD_Count> (1,140)
3

>  <Num_RotatableBonds> (1,140)
3

>  <Name> (1,140)
Liproxstatin-1.cdx

$$$$
Afatinib dimaleate.cdx
csChFnd80/05221716292D

 50 51  0  0  0  0  0  0  0  0999 V2000
    8.4828    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201   10.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    5.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    5.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030   12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   13.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    5.9444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.1492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    3.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    0.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 18  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 16 33  1  0  0  0  0
 15 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
>  <Mol_ID> (1,141)
2021

>  <Formula> (1,141)
C32H33ClFN5O11

>  <MolWeight> (1,141)
718.0827232

>  <Item Name> (1,141)
Afatinib (BIBW2992) Dimaleate

>  <Catalog Number> (1,141)
S7810

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
EGFR

>  <Form> (1,141)
Dimaleate

>  <URL> (1,141)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

>  <CAS Number> (1,141)
850140-73-7

>  <ALogP> (1,141)
0.96

>  <HBA_Count> (1,141)
9

>  <HBD_Count> (1,141)
2

>  <Num_RotatableBonds> (1,141)
12

>  <Name> (1,141)
Afatinib dimaleate.cdx

$$$$
LY2409881.cdx
csChFnd80/05221716292D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.7688    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7688    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1688    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1688    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    1.2880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    5.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    5.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    7.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8664    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2615    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9591    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3542    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0518    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1518    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0518    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3518    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1494   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   10.8232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  1  0  0  0  0
  3 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
2022

>  <Formula> (1,142)
C24H32Cl4N6OS

>  <MolWeight> (1,142)
594.42748

>  <Item Name> (1,142)
LY2409881

>  <Catalog Number> (1,142)
S7697

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
I¦ÊB/IKK

>  <Form> (1,142)
Trihydrochloride

>  <URL> (1,142)
http://www.selleckchem.com/products/ly2409881.html

>  <CAS Number> (1,142)
946518-60-1

>  <ALogP> (1,142)
5.147

>  <HBA_Count> (1,142)
3

>  <HBD_Count> (1,142)
2

>  <Num_RotatableBonds> (1,142)
8

>  <Name> (1,142)
LY2409881.cdx

$$$$
BV-6.cdx
csChFnd80/05221716292D

 89 95  0  0  0  0  0  0  0  0999 V2000
    0.0000   18.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   18.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   18.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6123   19.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   18.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   19.0804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3039   18.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   19.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   16.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   20.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   20.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   21.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   22.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   23.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   22.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   21.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   17.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721   18.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6184   19.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193   21.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791   20.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1787   17.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218   16.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5273   17.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2624   17.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0018   15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221   18.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1826   19.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   18.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8424   20.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029   22.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7037   21.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0439   20.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834   19.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0608   17.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4601   17.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1198   18.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3804   19.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9811   19.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421   14.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4011   16.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7902    9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0337    7.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6352    7.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8786    6.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4802    6.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7236    5.6655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3252    5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5576    4.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9934    9.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5205    5.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3655    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6506    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3182    2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7177    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7862    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6928    6.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1897    4.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8600    3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0522    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1186    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2844    5.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7103    6.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9204    5.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4128    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3466    2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5245    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1024    2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4583    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8805    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9467    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7687    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9244    3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7920    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0361    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0816   13.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218   12.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613   11.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016    9.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2411    8.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2348    5.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906    4.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5836    7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3008    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6190   12.9660    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  2  0  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  8  1  0  0  0  0
 18 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 29  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  2  0  0  0  0
 47 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 48 58  2  0  0  0  0
 49 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 49  1  0  0  0  0
 59 63  1  1  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  1  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 68  1  0  0  0  0
 69 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 69  1  0  0  0  0
 40 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 85 86  2  0  0  0  0
 85 66  1  0  0  0  0
 84 87  1  0  0  0  0
 85 88  1  0  0  0  0
 87 88  1  0  0  0  0
A   89
?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
M  CFW  51 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,143)
2023

>  <Formula> (1,143)
C70H96N10O8R

>  <MolWeight> (1,143)
1205.57344

>  <Item Name> (1,143)
BV-6

>  <Catalog Number> (1,143)
S7597

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
IAP

>  <Form> (1,143)
 Trifluoroacetic acid salt

>  <URL> (1,143)
http://www.selleckchem.com/products/bv-6.html

>  <CAS Number> (1,143)
1001600-56-1

>  <ALogP> (1,143)
8.158

>  <HBA_Count> (1,143)
8

>  <HBD_Count> (1,143)
8

>  <Num_RotatableBonds> (1,143)
29

>  <Name> (1,143)
BV-6.cdx

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6159    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3413    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.9583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    6.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    5.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    7.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
2024

>  <Formula> (1,144)
C18H17Cl2FN4OS

>  <MolWeight> (1,144)
427.3231832

>  <Item Name> (1,144)
Afuresertib (GSK2110183)

>  <Catalog Number> (1,144)
S7521

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
Akt

>  <Form> (1,144)
Free Base

>  <URL> (1,144)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

>  <CAS Number> (1,144)
1047644-62-1

>  <ALogP> (1,144)
3.884

>  <HBA_Count> (1,144)
2

>  <HBD_Count> (1,144)
2

>  <Num_RotatableBonds> (1,144)
6

>  <Name> (1,144)
Afuresertib £¨GSK2110183).cdx

$$$$
GNE-317.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.9235    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    4.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 11  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
2025

>  <Formula> (1,145)
C19H22N6O3S

>  <MolWeight> (1,145)
414.48138

>  <Item Name> (1,145)
GNE-317

>  <Catalog Number> (1,145)
S7798

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
PI3K

>  <Form> (1,145)
Free Base

>  <URL> (1,145)
http://www.selleckchem.com/products/gne-317.html

>  <CAS Number> (1,145)
1394076-92-6

>  <ALogP> (1,145)
1.5

>  <HBA_Count> (1,145)
7

>  <HBD_Count> (1,145)
1

>  <Num_RotatableBonds> (1,145)
4

>  <Name> (1,145)
GNE-317.cdx

$$$$
CB-839.cdx
csChFnd80/05221716292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.8523    4.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.2563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    5.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8524    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8444    2.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0687    0.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2772    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4936    0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2693    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4777    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9026    2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8946    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4698    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8828    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1828    8.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0952    7.7342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5828    5.8218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
2026

>  <Formula> (1,146)
C26H24F3N7O3S

>  <MolWeight> (1,146)
571.5740696

>  <Item Name> (1,146)
CB-839

>  <Catalog Number> (1,146)
S7655

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
Glutaminase

>  <Form> (1,146)
Free Base

>  <URL> (1,146)
http://www.selleckchem.com/products/cb-839.html

>  <CAS Number> (1,146)
1439399-58-2

>  <ALogP> (1,146)
5.597

>  <HBA_Count> (1,146)
8

>  <HBD_Count> (1,146)
2

>  <Num_RotatableBonds> (1,146)
13

>  <Name> (1,146)
CB-839.cdx

$$$$
LDN-214117.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
2027

>  <Formula> (1,147)
C25H29N3O3

>  <MolWeight> (1,147)
419.51606

>  <Item Name> (1,147)
LDN-214117

>  <Catalog Number> (1,147)
S7627

>  <Synonyms> (1,147)
N/A

>  <Target> (1,147)
TGF-beta/Smad

>  <Form> (1,147)
Free Base

>  <URL> (1,147)
http://www.selleckchem.com/products/ldn-214117.html

>  <CAS Number> (1,147)
1627503-67-6

>  <ALogP> (1,147)
3.533

>  <HBA_Count> (1,147)
4

>  <HBD_Count> (1,147)
1

>  <Num_RotatableBonds> (1,147)
6

>  <Name> (1,147)
LDN-214117.cdx

$$$$
Purvalanol A.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
2029

>  <Formula> (1,148)
C19H25ClN6O

>  <MolWeight> (1,148)
388.8944

>  <Item Name> (1,148)
Purvalanol A

>  <Catalog Number> (1,148)
S7793

>  <Synonyms> (1,148)
N/A

>  <Target> (1,148)
CDK

>  <Form> (1,148)
Free Base

>  <URL> (1,148)
http://www.selleckchem.com/products/purvalanol-a.html

>  <CAS Number> (1,148)
212844-53-6

>  <ALogP> (1,148)
4.462

>  <HBA_Count> (1,148)
3

>  <HBD_Count> (1,148)
3

>  <Num_RotatableBonds> (1,148)
7

>  <Name> (1,148)
Purvalanol A.cdx

$$$$
AZD2932.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    4.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9964    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7175    7.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,149)
2030

>  <Formula> (1,149)
C24H25N5O4

>  <MolWeight> (1,149)
447.4864

>  <Item Name> (1,149)
AZD2932

>  <Catalog Number> (1,149)
S7003

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
PDGFR

>  <Form> (1,149)
Free Base

>  <URL> (1,149)
http://www.selleckchem.com/products/azd2932.html

>  <CAS Number> (1,149)
883986-34-3

>  <ALogP> (1,149)
3.65

>  <HBA_Count> (1,149)
7

>  <HBD_Count> (1,149)
1

>  <Num_RotatableBonds> (1,149)
8

>  <Name> (1,149)
AZD2932.cdx

$$$$
NU1025.cdx
csChFnd80/05221716292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,150)
2031

>  <Formula> (1,150)
C9H8N2O2

>  <MolWeight> (1,150)
176.17202

>  <Item Name> (1,150)
NU1025

>  <Catalog Number> (1,150)
S7730

>  <Synonyms> (1,150)
NSC 696807

>  <Target> (1,150)
PARP

>  <Form> (1,150)
Free Base

>  <URL> (1,150)
http://www.selleckchem.com/products/nu1025.html

>  <CAS Number> (1,150)
90417-38-2

>  <ALogP> (1,150)
0.587

>  <HBA_Count> (1,150)
2

>  <HBD_Count> (1,150)
2

>  <Num_RotatableBonds> (1,150)
0

>  <Name> (1,150)
NU1025.cdx

$$$$
Marimastat (BB-25.cdx
csChFnd80/05221716292D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  1  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,151)
2032

>  <Formula> (1,151)
C15H29N3O5

>  <MolWeight> (1,151)
331.40786

>  <Item Name> (1,151)
Marimastat (BB-2516)

>  <Catalog Number> (1,151)
S7156

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
MMP

>  <Form> (1,151)
Free Base

>  <URL> (1,151)
http://www.selleckchem.com/products/marimastat.html

>  <CAS Number> (1,151)
154039-60-8

>  <ALogP> (1,151)
0.239

>  <HBA_Count> (1,151)
3

>  <HBD_Count> (1,151)
4

>  <Num_RotatableBonds> (1,151)
8

>  <Name> (1,151)
Marimastat (BB-25.cdx

$$$$
Anisomycin.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746    2.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7069    2.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    5.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 12 19  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
2033

>  <Formula> (1,152)
C14H19NO4

>  <MolWeight> (1,152)
265.30496

>  <Item Name> (1,152)
Anisomycin

>  <Catalog Number> (1,152)
S7409

>  <Synonyms> (1,152)
Flagecidin

>  <Target> (1,152)
JNK

>  <Form> (1,152)
Free Base

>  <URL> (1,152)
http://www.selleckchem.com/products/anisomycin.html

>  <CAS Number> (1,152)
22862-76-6

>  <ALogP> (1,152)
0.877

>  <HBA_Count> (1,152)
3

>  <HBD_Count> (1,152)
2

>  <Num_RotatableBonds> (1,152)
5

>  <Name> (1,152)
Anisomycin.cdx

$$$$
MHY1485.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0392    4.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0901    4.9759    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0901    6.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    4.2759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0019    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    6.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    8.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    9.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
  4 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
2034

>  <Formula> (1,153)
C17H21N7O4

>  <MolWeight> (1,153)
387.39314

>  <Item Name> (1,153)
MHY1485

>  <Catalog Number> (1,153)
S7811

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
mTOR

>  <Form> (1,153)
Free Base

>  <URL> (1,153)
http://www.selleckchem.com/products/mhy1485.html

>  <CAS Number> (1,153)
326914-06-1

>  <ALogP> (1,153)
2.653

>  <HBA_Count> (1,153)
5

>  <HBD_Count> (1,153)
1

>  <Num_RotatableBonds> (1,153)
5

>  <Name> (1,153)
MHY1485.cdx

$$$$
ERK5-IN-1.cdx
csChFnd80/05221716292D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0453   12.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   13.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   10.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   13.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    9.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1144    9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   10.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   11.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    8.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   14.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026   14.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
2035

>  <Formula> (1,154)
C36H46N8O3

>  <MolWeight> (1,154)
638.80224

>  <Item Name> (1,154)
ERK5-IN-1

>  <Catalog Number> (1,154)
S7334

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
ERK

>  <Form> (1,154)
Free Base

>  <URL> (1,154)
http://www.selleckchem.com/products/erk5-in-1.html

>  <CAS Number> (1,154)
1435488-37-1

>  <ALogP> (1,154)
4.794

>  <HBA_Count> (1,154)
5

>  <HBD_Count> (1,154)
1

>  <Num_RotatableBonds> (1,154)
7

>  <Name> (1,154)
ERK5-IN-1.cdx

$$$$
SU6656.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8204    4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5293    5.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979    6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,155)
2036

>  <Formula> (1,155)
C19H21N3O3S

>  <MolWeight> (1,155)
371.45334

>  <Item Name> (1,155)
SU6656

>  <Catalog Number> (1,155)
S7774

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
Src

>  <Form> (1,155)
Free Base

>  <URL> (1,155)
http://www.selleckchem.com/products/su6656.html

>  <CAS Number> (1,155)
330161-87-0

>  <ALogP> (1,155)
2.616

>  <HBA_Count> (1,155)
3

>  <HBD_Count> (1,155)
2

>  <Num_RotatableBonds> (1,155)
3

>  <Name> (1,155)
SU6656.cdx

$$$$
KNK437.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0108    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,156)
2038

>  <Formula> (1,156)
C13H11NO4

>  <MolWeight> (1,156)
245.23074

>  <Item Name> (1,156)
KNK437

>  <Catalog Number> (1,156)
S7750

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
HSP (e.g. HSP90)

>  <Form> (1,156)
Free Base

>  <URL> (1,156)
http://www.selleckchem.com/products/knk437.html

>  <CAS Number> (1,156)
218924-25-5

>  <ALogP> (1,156)
1.22

>  <HBA_Count> (1,156)
4

>  <HBD_Count> (1,156)
0

>  <Num_RotatableBonds> (1,156)
1

>  <Name> (1,156)
KNK437.cdx

$$$$
cyclo(RGDfK).cdx
csChFnd80/05221716292D

 50 50  0  0  0  0  0  0  0  0999 V2000
   12.2005   11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005   11.0963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6005   11.0963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005    9.6963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005   12.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881   13.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4129   13.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3945    7.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    5.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093    5.7312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8390    7.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5588    8.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    7.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    5.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7742    7.7942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4240    7.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    5.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7570    4.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4443    9.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9217    5.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1155    5.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3369    5.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1155    7.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    8.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    4.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    9.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    9.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   10.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    9.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   10.7337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    8.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    4.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1794    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 13 23  2  0  0  0  0
 10 24  2  0  0  0  0
 11 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 15 29  2  0  0  0  0
 16 30  2  0  0  0  0
 18 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 20 38  2  0  0  0  0
 21 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
2039

>  <Formula> (1,157)
C29H42F3N9O9

>  <MolWeight> (1,157)
717.6938896

>  <Item Name> (1,157)
Cyclo (-RGDfK)

>  <Catalog Number> (1,157)
S7834

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
Integrin

>  <Form> (1,157)
triflouroacetate

>  <URL> (1,157)
http://www.selleckchem.com/products/cyclo-rgdfk.html

>  <CAS Number> (1,157)
161552-03-0

>  <ALogP> (1,157)
-4.172

>  <HBA_Count> (1,157)
7

>  <HBD_Count> (1,157)
8

>  <Num_RotatableBonds> (1,157)
14

>  <Name> (1,157)
cyclo(RGDfK).cdx

$$$$
D 4476.cdx
csChFnd80/05221716292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.9171    5.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    5.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    6.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    8.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   10.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   10.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    8.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   12.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   12.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   12.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    3.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
2040

>  <Formula> (1,158)
C23H18N4O3

>  <MolWeight> (1,158)
398.41402

>  <Item Name> (1,158)
D 4476

>  <Catalog Number> (1,158)
S7642

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Others

>  <Form> (1,158)
Free Base

>  <URL> (1,158)
http://www.selleckchem.com/products/d-4476.html

>  <CAS Number> (1,158)
301836-43-1

>  <ALogP> (1,158)
3.464

>  <HBA_Count> (1,158)
5

>  <HBD_Count> (1,158)
2

>  <Num_RotatableBonds> (1,158)
4

>  <Name> (1,158)
D 4476.cdx

$$$$
XL147.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2240    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 14 33  2  0  0  0  0
 14 34  2  0  0  0  0
 22 35  2  0  0  0  0
 23 36  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
2041

>  <Formula> (1,159)
C25H25ClN6O4S

>  <MolWeight> (1,159)
541.0218

>  <Item Name> (1,159)
Pilaralisib (XL147)

>  <Catalog Number> (1,159)
S7645

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
PI3K

>  <Form> (1,159)
Free Base

>  <URL> (1,159)
http://www.selleckchem.com/products/pilaralisib-xl147.html

>  <CAS Number> (1,159)
934526-89-3

>  <ALogP> (1,159)
4.012

>  <HBA_Count> (1,159)
6

>  <HBD_Count> (1,159)
4

>  <Num_RotatableBonds> (1,159)
8

>  <Name> (1,159)
XL147.cdx

$$$$
AT7519 HCl.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    5.4526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,160)
2042

>  <Formula> (1,160)
C16H18Cl3N5O2

>  <MolWeight> (1,160)
418.70542

>  <Item Name> (1,160)
AT7519 HCl

>  <Catalog Number> (1,160)
S7808

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
CDK

>  <Form> (1,160)
Hydrochloride

>  <URL> (1,160)
http://www.selleckchem.com/products/at7519-hcl.html

>  <CAS Number> (1,160)
902135-91-5

>  <ALogP> (1,160)
1.98

>  <HBA_Count> (1,160)
3

>  <HBD_Count> (1,160)
4

>  <Num_RotatableBonds> (1,160)
4

>  <Name> (1,160)
AT7519 HCl.cdx

$$$$
VER155008.cdx
csChFnd80/05221716292D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    9.6981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    7.2733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3661    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1890    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5205    1.7641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5205    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436    1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4763    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7552    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016    2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689    3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1805    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4592    3.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21  7  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  1  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  3  0  0  0  0
M  END
>  <Mol_ID> (1,161)
2043

>  <Formula> (1,161)
C25H23Cl2N7O4

>  <MolWeight> (1,161)
556.40062

>  <Item Name> (1,161)
VER155008

>  <Catalog Number> (1,161)
S7751

>  <Synonyms> (1,161)
C07

>  <Target> (1,161)
HSP (e.g. HSP90)

>  <Form> (1,161)
Free Base

>  <URL> (1,161)
http://www.selleckchem.com/products/ver155008.html

>  <CAS Number> (1,161)
1134156-31-2

>  <ALogP> (1,161)
3.253

>  <HBA_Count> (1,161)
5

>  <HBD_Count> (1,161)
4

>  <Num_RotatableBonds> (1,161)
8

>  <Name> (1,161)
VER155008.cdx

$$$$
ARRY-614.cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.5584    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    4.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    5.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    6.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    7.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    8.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    9.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    8.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    7.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   11.0643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8204    7.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1442    7.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    7.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7402    5.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1346    5.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6838    6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6288    7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0437    7.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9935    6.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4539    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4036    7.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8231    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493    5.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9826    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 23 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,162)
2044

>  <Formula> (1,162)
C31H33FN6O3

>  <MolWeight> (1,162)
556.6305232

>  <Item Name> (1,162)
Pexmetinib (ARRY-614)

>  <Catalog Number> (1,162)
S7799

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
p38 MAPK

>  <Form> (1,162)
Free Base

>  <URL> (1,162)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

>  <CAS Number> (1,162)
945614-12-0

>  <ALogP> (1,162)
6.271

>  <HBA_Count> (1,162)
4

>  <HBD_Count> (1,162)
3

>  <Num_RotatableBonds> (1,162)
9

>  <Name> (1,162)
ARRY-614.cdx

$$$$
GSK J1.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.3142    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1556    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    9.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
2045

>  <Formula> (1,163)
C22H23N5O2

>  <MolWeight> (1,163)
389.45032

>  <Item Name> (1,163)
GSK J1

>  <Catalog Number> (1,163)
S7581

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
Histone Demethylase

>  <Form> (1,163)
Free Base

>  <URL> (1,163)
http://www.selleckchem.com/products/gsk-j1.html

>  <CAS Number> (1,163)
1373422-53-7

>  <ALogP> (1,163)
3.707

>  <HBA_Count> (1,163)
4

>  <HBD_Count> (1,163)
1

>  <Num_RotatableBonds> (1,163)
6

>  <Name> (1,163)
GSK J1.cdx

$$$$
BG45.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
2047

>  <Formula> (1,164)
C11H10N4O

>  <MolWeight> (1,164)
214.2233

>  <Item Name> (1,164)
BG45

>  <Catalog Number> (1,164)
S7689

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
HDAC

>  <Form> (1,164)
Free Base

>  <URL> (1,164)
http://www.selleckchem.com/products/bg45.html

>  <CAS Number> (1,164)
926259-99-6

>  <ALogP> (1,164)
-0.005

>  <HBA_Count> (1,164)
3

>  <HBD_Count> (1,164)
2

>  <Num_RotatableBonds> (1,164)
2

>  <Name> (1,164)
BG45.cdx

$$$$
HTH-01-015.cdx
csChFnd80/05221716292D

 35 40  0  0  0  0  0  0  0  0999 V2000
    4.9506    9.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423    8.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   10.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235    6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0196    6.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    7.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384    8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118    6.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0232    7.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   11.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    5.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
2048

>  <Formula> (1,165)
C26H28N8O

>  <MolWeight> (1,165)
468.55352

>  <Item Name> (1,165)
HTH-01-015

>  <Catalog Number> (1,165)
S7318

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
AMPK

>  <Form> (1,165)
Free Base

>  <URL> (1,165)
http://www.selleckchem.com/products/hth-01-015.html

>  <CAS Number> (1,165)
1613724-42-7

>  <ALogP> (1,165)
2.993

>  <HBA_Count> (1,165)
4

>  <HBD_Count> (1,165)
2

>  <Num_RotatableBonds> (1,165)
3

>  <Name> (1,165)
HTH-01-015.cdx

$$$$
PLX3397.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770    3.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    5.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8158    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1852    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4914    3.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9240    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9873    5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6179    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2887    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2222    4.1145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198    6.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6533    5.4414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,166)
2049

>  <Formula> (1,166)
C20H15ClF3N5

>  <MolWeight> (1,166)
417.8148096

>  <Item Name> (1,166)
Pexidartinib (PLX3397)

>  <Catalog Number> (1,166)
S7818

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
CSF-1R

>  <Form> (1,166)
Free Base

>  <URL> (1,166)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

>  <CAS Number> (1,166)
1029044-16-3

>  <ALogP> (1,166)
4.811

>  <HBA_Count> (1,166)
3

>  <HBD_Count> (1,166)
2

>  <Num_RotatableBonds> (1,166)
6

>  <Name> (1,166)
PLX3397.cdx

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9146    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    8.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
2050

>  <Formula> (1,167)
C21H21F3IN3O2

>  <MolWeight> (1,167)
531.3100196

>  <Item Name> (1,167)
Cobimetinib (GDC-0973, RG7420)

>  <Catalog Number> (1,167)
S8041

>  <Synonyms> (1,167)
XL518

>  <Target> (1,167)
MEK

>  <Form> (1,167)
Free Base

>  <URL> (1,167)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <CAS Number> (1,167)
934660-93-2

>  <ALogP> (1,167)
3.701

>  <HBA_Count> (1,167)
1

>  <HBD_Count> (1,167)
2

>  <Num_RotatableBonds> (1,167)
4

>  <Name> (1,167)
GDC-0973(XL518,RG7420.cdx

$$$$
BVD-523.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    9.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
2051

>  <Formula> (1,168)
C21H22Cl2N4O2

>  <MolWeight> (1,168)
433.33098

>  <Item Name> (1,168)
Ulixertinib (BVD-523, VRT752271)

>  <Catalog Number> (1,168)
S7854

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
ERK

>  <Form> (1,168)
Free Base

>  <URL> (1,168)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

>  <CAS Number> (1,168)
869886-67-9

>  <ALogP> (1,168)
4.266

>  <HBA_Count> (1,168)
2

>  <HBD_Count> (1,168)
4

>  <Num_RotatableBonds> (1,168)
7

>  <Name> (1,168)
BVD-523.cdx

$$$$
Tenofovir alafenamide.cdx
csChFnd80/05221716292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.8088    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    9.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    9.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    6.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   11.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    5.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.9475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5907    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    5.9004    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.7927    4.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    7.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    6.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    3.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9624    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590    2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5387    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    6.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9731    4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8454    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    6.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
2052

>  <Formula> (1,169)
C21H29N6O5P

>  <MolWeight> (1,169)
476.465921

>  <Item Name> (1,169)
Tenofovir Alafenamide (GS-7340)

>  <Catalog Number> (1,169)
S7856

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Reverse Transcriptase

>  <Form> (1,169)
Free Base

>  <URL> (1,169)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

>  <CAS Number> (1,169)
379270-37-8

>  <ALogP> (1,169)
1.526

>  <HBA_Count> (1,169)
8

>  <HBD_Count> (1,169)
2

>  <Num_RotatableBonds> (1,169)
12

>  <Name> (1,169)
Tenofovir alafenamide.cdx

$$$$
BPTES.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3161    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6477    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9764    2.8863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
2053

>  <Formula> (1,170)
C24H24N6O2S3

>  <MolWeight> (1,170)
524.68136

>  <Item Name> (1,170)
BPTES

>  <Catalog Number> (1,170)
S7753

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
Glutaminase

>  <Form> (1,170)
Free Base

>  <URL> (1,170)
http://www.selleckchem.com/products/bptes.html

>  <CAS Number> (1,170)
314045-39-1

>  <ALogP> (1,170)
3.432

>  <HBA_Count> (1,170)
6

>  <HBD_Count> (1,170)
2

>  <Num_RotatableBonds> (1,170)
12

>  <Name> (1,170)
BPTES.cdx

$$$$
E3330.cdx
csChFnd80/05221716292D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
  4 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
2057

>  <Formula> (1,171)
C21H30O6

>  <MolWeight> (1,171)
378.4593

>  <Item Name> (1,171)
E3330

>  <Catalog Number> (1,171)
S7445

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
DNA/RNA Synthesis

>  <Form> (1,171)
Free Base

>  <URL> (1,171)
http://www.selleckchem.com/products/e3330.html

>  <CAS Number> (1,171)
136164-66-4

>  <ALogP> (1,171)
4.663

>  <HBA_Count> (1,171)
5

>  <HBD_Count> (1,171)
0

>  <Num_RotatableBonds> (1,171)
12

>  <Name> (1,171)
E3330.cdx

$$$$
CPI-169.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.2541    2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483    3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608    6.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4042    7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    7.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    8.0876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    9.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    6.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6173    5.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956    3.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2936    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7967    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6981    4.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    5.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0913    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0975    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,172)
2059

>  <Formula> (1,172)
C27H36N4O5S

>  <MolWeight> (1,172)
528.66354

>  <Item Name> (1,172)
CPI-169

>  <Catalog Number> (1,172)
S7616

>  <Synonyms> (1,172)
N/A

>  <Target> (1,172)
Histone Methyltransferase

>  <Form> (1,172)
Free Base

>  <URL> (1,172)
http://www.selleckchem.com/products/cpi-169.html

>  <CAS Number> (1,172)
1450655-76-1

>  <ALogP> (1,172)
1.74

>  <HBA_Count> (1,172)
5

>  <HBD_Count> (1,172)
2

>  <Num_RotatableBonds> (1,172)
8

>  <Name> (1,172)
CPI-169.cdx

$$$$
SC79.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  3  0  0  0  0
M  END
>  <Mol_ID> (1,173)
2060

>  <Formula> (1,173)
C17H17ClN2O5

>  <MolWeight> (1,173)
364.78028

>  <Item Name> (1,173)
SC79

>  <Catalog Number> (1,173)
S7863

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Akt

>  <Form> (1,173)
Free Base

>  <URL> (1,173)
http://www.selleckchem.com/products/sc79.html

>  <CAS Number> (1,173)
305834-79-1

>  <ALogP> (1,173)
2.427

>  <HBA_Count> (1,173)
5

>  <HBD_Count> (1,173)
1

>  <Num_RotatableBonds> (1,173)
7

>  <Name> (1,173)
SC79.cdx

$$$$
BI-847325.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2436    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311    6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958    6.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   10.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282    7.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269    8.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0289    9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921   10.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227   10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901    9.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233   12.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8879   12.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8214   11.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3190   13.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  8 26  2  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
2061

>  <Formula> (1,174)
C29H28N4O2

>  <MolWeight> (1,174)
464.55822

>  <Item Name> (1,174)
BI-847325

>  <Catalog Number> (1,174)
S7843

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
MEK

>  <Form> (1,174)
Free Base

>  <URL> (1,174)
http://www.selleckchem.com/products/bi-847325.html

>  <CAS Number> (1,174)
1207293-36-4

>  <ALogP> (1,174)
4.041

>  <HBA_Count> (1,174)
2

>  <HBD_Count> (1,174)
3

>  <Num_RotatableBonds> (1,174)
8

>  <Name> (1,174)
BI-847325.cdx

$$$$
AZ5104.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3255    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
2062

>  <Formula> (1,175)
C27H31N7O2

>  <MolWeight> (1,175)
485.58074

>  <Item Name> (1,175)
AZ5104

>  <Catalog Number> (1,175)
S7298

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
EGFR

>  <Form> (1,175)
Free Base

>  <URL> (1,175)
http://www.selleckchem.com/products/az5104.html

>  <CAS Number> (1,175)
1421373-98-9

>  <ALogP> (1,175)
4.465

>  <HBA_Count> (1,175)
4

>  <HBD_Count> (1,175)
3

>  <Num_RotatableBonds> (1,175)
10

>  <Name> (1,175)
AZ5104.cdx

$$$$
Xanthohumol.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (1,176)
2063

>  <Formula> (1,176)
C21H22O5

>  <MolWeight> (1,176)
354.39638

>  <Item Name> (1,176)
Xanthohumol

>  <Catalog Number> (1,176)
S7889

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
COX

>  <Form> (1,176)
Free Base

>  <URL> (1,176)
http://www.selleckchem.com/products/xanthohumol.html

>  <CAS Number> (1,176)
6754-58-1

>  <ALogP> (1,176)
4.816

>  <HBA_Count> (1,176)
2

>  <HBD_Count> (1,176)
3

>  <Num_RotatableBonds> (1,176)
6

>  <Name> (1,176)
Xanthohumol.cdx

$$$$
AZD3839.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.1436    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    6.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7229    4.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    7.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    7.5699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569    2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    3.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    4.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5644    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121    7.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221    6.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,177)
2064

>  <Formula> (1,177)
C24H16F3N5

>  <MolWeight> (1,177)
431.4125496

>  <Item Name> (1,177)
AZD3839

>  <Catalog Number> (1,177)
S7731

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
BACE

>  <Form> (1,177)
Free Base

>  <URL> (1,177)
http://www.selleckchem.com/products/azd3839.html

>  <CAS Number> (1,177)
1227163-84-9

>  <ALogP> (1,177)
3.574

>  <HBA_Count> (1,177)
4

>  <HBD_Count> (1,177)
1

>  <Num_RotatableBonds> (1,177)
4

>  <Name> (1,177)
AZD3839.cdx

$$$$
LRRK2-IN-1.cdx
csChFnd80/05221716292D

 42 47  0  0  0  0  0  0  0  0999 V2000
    4.8413   12.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   10.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   13.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   13.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   14.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492    8.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985   14.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143    9.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104    9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5178   10.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292   11.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
2065

>  <Formula> (1,178)
C31H38N8O3

>  <MolWeight> (1,178)
570.68522

>  <Item Name> (1,178)
LRRK2-IN-1

>  <Catalog Number> (1,178)
S7584

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
LRRK2

>  <Form> (1,178)
Free Base

>  <URL> (1,178)
http://www.selleckchem.com/products/lrrk2-in-1.html

>  <CAS Number> (1,178)
1234480-84-2

>  <ALogP> (1,178)
3.043

>  <HBA_Count> (1,178)
5

>  <HBD_Count> (1,178)
1

>  <Num_RotatableBonds> (1,178)
5

>  <Name> (1,178)
LRRK2-IN-1.cdx

$$$$
LM-3632.cdx
csChFnd80/05221716292D

 58 56  0  0  0  0  0  0  0  0999 V2000
   14.6134   13.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134   13.5210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0134   13.5210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6134   12.1210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6134   14.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4010   15.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8259   15.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2534   13.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534   15.1059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534   12.6810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   13.8934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5059   11.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183   10.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2934   10.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6436    7.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7601    6.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415    6.7799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3849    8.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1929    9.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428    9.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    8.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304    7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3469    6.5707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4199    9.5870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0261    9.3366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    8.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105    7.1812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0287    6.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582   10.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5806    4.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1541    5.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4264    6.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5473    5.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6046    7.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593   10.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    6.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   10.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   11.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   11.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   12.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   12.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   13.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   10.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    8.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    6.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    6.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 16  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 20 30  2  0  0  0  0
 17 31  2  0  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 22 36  2  0  0  0  0
 23 37  2  0  0  0  0
 25 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 27 45  2  0  0  0  0
 28 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 24 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 52  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
2066

>  <Formula> (1,179)
C31H45F6N9O12

>  <MolWeight> (1,179)
849.7325192

>  <Item Name> (1,179)
Cyclo(RGDyK)

>  <Catalog Number> (1,179)
S7844

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Integrin

>  <Form> (1,179)
ditrifluoroacetic acid

>  <URL> (1,179)
http://www.selleckchem.com/products/cyclo-rgdyk.html

>  <CAS Number> (1,179)
250612-42-1

>  <ALogP> (1,179)
-3.67

>  <HBA_Count> (1,179)
8

>  <HBD_Count> (1,179)
10

>  <Num_RotatableBonds> (1,179)
14

>  <Name> (1,179)
LM-3632.cdx

$$$$
NPS-1034.cdx
csChFnd80/05221716292D

 41 46  0  0  0  0  0  0  0  0999 V2000
    3.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3321    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2689    7.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5689    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1591    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1384    9.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5307   10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1001   11.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2772   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   12.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8467   13.7993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222    5.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 29 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,180)
2067

>  <Formula> (1,180)
C31H23F2N5O3

>  <MolWeight> (1,180)
551.5428264

>  <Item Name> (1,180)
NPS-1034

>  <Catalog Number> (1,180)
S7669

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
c-Met

>  <Form> (1,180)
Free Base

>  <URL> (1,180)
http://www.selleckchem.com/products/nps-1034.html

>  <CAS Number> (1,180)
1221713-92-3

>  <ALogP> (1,180)
4.795

>  <HBA_Count> (1,180)
4

>  <HBD_Count> (1,180)
2

>  <Num_RotatableBonds> (1,180)
6

>  <Name> (1,180)
NPS-1034.cdx

$$$$
KN-93 H3PO4.cdx
csChFnd80/05221716292D

 39 40  0  0  0  0  0  0  0  0999 V2000
    9.6987    6.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    7.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    7.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235    6.8285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    8.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    8.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    6.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    4.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3360    6.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235    5.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8235    8.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235    9.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    9.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3431    4.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874    6.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235   11.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    8.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5756    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7202    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7378    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9502    3.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1663    4.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.8389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
2068

>  <Formula> (1,181)
C26H32ClN2O8PS

>  <MolWeight> (1,181)
599.032641

>  <Item Name> (1,181)
KN-93 Phosphate

>  <Catalog Number> (1,181)
S7423

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
CaMK

>  <Form> (1,181)
Free Base

>  <URL> (1,181)
http://www.selleckchem.com/products/kn-93-phosphate.html

>  <CAS Number> (1,181)
1188890-41-6

>  <ALogP> (1,181)
4.288

>  <HBA_Count> (1,181)
3

>  <HBD_Count> (1,181)
1

>  <Num_RotatableBonds> (1,181)
11

>  <Name> (1,181)
KN-93 H3PO4.cdx

$$$$
S4002.cdx
csChFnd80/05221716292D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    4.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    5.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8617    7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.1129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2943    9.0118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932    7.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    1.8983    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1770    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9673    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    3.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  6  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,182)
2069

>  <Formula> (1,182)
C16H20F6N5O6P

>  <MolWeight> (1,182)
523.3240802

>  <Item Name> (1,182)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (1,182)
S4002

>  <Synonyms> (1,182)
MK-0431

>  <Target> (1,182)
DPP-4

>  <Form> (1,182)
 phosphate &monohydrate

>  <URL> (1,182)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (1,182)
654671-77-9

>  <ALogP> (1,182)
1.254

>  <HBA_Count> (1,182)
3

>  <HBD_Count> (1,182)
1

>  <Num_RotatableBonds> (1,182)
5

>  <Name> (1,182)
S4002.cdx

$$$$
Dyngo-4a.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
 11 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,183)
2070

>  <Formula> (1,183)
C18H14N2O5

>  <MolWeight> (1,183)
338.31416

>  <Item Name> (1,183)
Dyngo-4a

>  <Catalog Number> (1,183)
S7163

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Dynamin

>  <Form> (1,183)
Free Base

>  <URL> (1,183)
http://www.selleckchem.com/products/dyngo-4a.html

>  <CAS Number> (1,183)
1256493-34-1

>  <ALogP> (1,183)
2.623

>  <HBA_Count> (1,183)
2

>  <HBD_Count> (1,183)
5

>  <Num_RotatableBonds> (1,183)
3

>  <Name> (1,183)
Dyngo-4a.cdx

$$$$
AMI-1.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    7.6879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0905    9.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4399    9.4083    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    7.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
2071

>  <Formula> (1,184)
C21H14N2Na2O9S2

>  <MolWeight> (1,184)
548.4534

>  <Item Name> (1,184)
AMI-1

>  <Catalog Number> (1,184)
S7884

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Histone Methyltransferase

>  <Form> (1,184)
disodium salt

>  <URL> (1,184)
http://www.selleckchem.com/products/ami-1.html

>  <CAS Number> (1,184)
20324-87-2

>  <ALogP> (1,184)
2.703

>  <HBA_Count> (1,184)
3

>  <HBD_Count> (1,184)
4

>  <Num_RotatableBonds> (1,184)
6

>  <Name> (1,184)
AMI-1.cdx

$$$$
GDC0623.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,185)
2072

>  <Formula> (1,185)
C16H14FIN4O3

>  <MolWeight> (1,185)
456.2102332

>  <Item Name> (1,185)
GDC-0623

>  <Catalog Number> (1,185)
S7553

>  <Synonyms> (1,185)
G-868

>  <Target> (1,185)
MEK

>  <Form> (1,185)
Free Base

>  <URL> (1,185)
http://www.selleckchem.com/products/gdc-0623.html

>  <CAS Number> (1,185)
1168091-68-6

>  <ALogP> (1,185)
2.284

>  <HBA_Count> (1,185)
3

>  <HBD_Count> (1,185)
3

>  <Num_RotatableBonds> (1,185)
6

>  <Name> (1,185)
GDC0623.cdx

$$$$
G007-LK.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
   12.6080    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0358    0.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4358    0.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8732    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7435    3.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2016    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2826    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    3.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    3.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287    4.4981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2386    1.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5717    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8676    3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8305    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4975    4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1960    3.9776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2294    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4909    5.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9011    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
  6 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  6  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  7  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,186)
2073

>  <Formula> (1,186)
C25H16ClN7O3S

>  <MolWeight> (1,186)
529.95764

>  <Item Name> (1,186)
G007-LK

>  <Catalog Number> (1,186)
S7239

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
PARP

>  <Form> (1,186)
Free Base

>  <URL> (1,186)
http://www.selleckchem.com/products/g007-lk.html

>  <CAS Number> (1,186)
1380672-07-0

>  <ALogP> (1,186)
4.347

>  <HBA_Count> (1,186)
8

>  <HBD_Count> (1,186)
0

>  <Num_RotatableBonds> (1,186)
6

>  <Name> (1,186)
G007-LK.cdx

$$$$
PF-4989216.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.9599    7.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    7.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    7.9067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    7.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    7.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    7.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    8.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522    4.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    3.2097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    8.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    9.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    7.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
  7 21  3  0  0  0  0
 20 22  3  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
2074

>  <Formula> (1,187)
C18H13FN6OS

>  <MolWeight> (1,187)
380.3988232

>  <Item Name> (1,187)
PF-4989216

>  <Catalog Number> (1,187)
S7675

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
PI3K

>  <Form> (1,187)
Free Base

>  <URL> (1,187)
http://www.selleckchem.com/products/pf-4989216.html

>  <CAS Number> (1,187)
1276553-09-3

>  <ALogP> (1,187)
2.924

>  <HBA_Count> (1,187)
3

>  <HBD_Count> (1,187)
1

>  <Num_RotatableBonds> (1,187)
3

>  <Name> (1,187)
PF-4989216.cdx

$$$$
AZD8186.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0523    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    9.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    6.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    6.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    7.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    8.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    9.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    6.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206    9.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    8.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   10.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    0.0035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    4.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    6.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
2075

>  <Formula> (1,188)
C24H25F2N3O4

>  <MolWeight> (1,188)
457.4698064

>  <Item Name> (1,188)
AZD8186

>  <Catalog Number> (1,188)
S7694

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,188)
Free Base

>  <URL> (1,188)
http://www.selleckchem.com/products/azd8186.html

>  <CAS Number> (1,188)
1627494-13-6

>  <ALogP> (1,188)
3.418

>  <HBA_Count> (1,188)
4

>  <HBD_Count> (1,188)
1

>  <Num_RotatableBonds> (1,188)
5

>  <Name> (1,188)
AZD8186.cdx

$$$$
RTA 408.cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4234    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8483    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6359    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0607    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4856    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2732    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6980    6.1124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1229    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6105    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2105    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004    4.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527    4.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478    4.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6769    4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7186    2.8605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    2.8265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2867    6.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
 24  3  1  0  0  0  0
  2 25  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  3  0  0  0  0
  5 28  1  1  0  0  0
  4 29  1  6  0  0  0
 13 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
 21 33  1  0  0  0  0
 34 21  1  0  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,189)
2082

>  <Formula> (1,189)
C33H44F2N2O3

>  <MolWeight> (1,189)
554.7108664

>  <Item Name> (1,189)
Omaveloxolone (RTA-408)

>  <Catalog Number> (1,189)
S7672

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
NF-¦ÊB

>  <Form> (1,189)
Free Base

>  <URL> (1,189)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

>  <CAS Number> (1,189)
1474034-05-3

>  <ALogP> (1,189)
5.339

>  <HBA_Count> (1,189)
3

>  <HBD_Count> (1,189)
1

>  <Num_RotatableBonds> (1,189)
2

>  <Name> (1,189)
RTA 408.cdx

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.4320    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    1.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    5.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1920    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    0.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,190)
2084

>  <Formula> (1,190)
C11H13BrFN7O4S

>  <MolWeight> (1,190)
438.2328232

>  <Item Name> (1,190)
Epacadostat (INCB024360)

>  <Catalog Number> (1,190)
S7910

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
IDO

>  <Form> (1,190)
Free Base

>  <URL> (1,190)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (1,190)
1204669-58-8

>  <ALogP> (1,190)
0.378

>  <HBA_Count> (1,190)
6

>  <HBD_Count> (1,190)
4

>  <Num_RotatableBonds> (1,190)
8

>  <Name> (1,190)
Epacadostat (INCB024360).cdx

$$$$
TH287.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
2086

>  <Formula> (1,191)
C11H10Cl2N4

>  <MolWeight> (1,191)
269.1299

>  <Item Name> (1,191)
TH287

>  <Catalog Number> (1,191)
S7631

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
MTH1

>  <Form> (1,191)
Free Base

>  <URL> (1,191)
http://www.selleckchem.com/products/th287.html

>  <CAS Number> (1,191)
1609960-30-6

>  <ALogP> (1,191)
3.449

>  <HBA_Count> (1,191)
2

>  <HBD_Count> (1,191)
2

>  <Num_RotatableBonds> (1,191)
2

>  <Name> (1,191)
TH287.cdx

$$$$
GSK503.cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7410    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    9.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 31  2  0  0  0  0
 32 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
2088

>  <Formula> (1,192)
C31H38N6O2

>  <MolWeight> (1,192)
526.67242

>  <Item Name> (1,192)
GSK503

>  <Catalog Number> (1,192)
S7804

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Histone Methyltransferase

>  <Form> (1,192)
Free Base

>  <URL> (1,192)
http://www.selleckchem.com/products/gsk503.html

>  <CAS Number> (1,192)
1346572-63-1

>  <ALogP> (1,192)
4.126

>  <HBA_Count> (1,192)
3

>  <HBD_Count> (1,192)
2

>  <Num_RotatableBonds> (1,192)
6

>  <Name> (1,192)
GSK503.cdx

$$$$
FLLL32.cdx
csChFnd80/05221716292D

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
2090

>  <Formula> (1,193)
C28H32O6

>  <MolWeight> (1,193)
464.55008

>  <Item Name> (1,193)
FLLL32

>  <Catalog Number> (1,193)
S7259

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
JAK

>  <Form> (1,193)
Free Base

>  <URL> (1,193)
http://www.selleckchem.com/products/flll32.html

>  <CAS Number> (1,193)
1226895-15-3

>  <ALogP> (1,193)
5.882

>  <HBA_Count> (1,193)
6

>  <HBD_Count> (1,193)
0

>  <Num_RotatableBonds> (1,193)
10

>  <Name> (1,193)
FLLL32.cdx

$$$$
Bromodeoxyuridine.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.3020    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4611    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    5.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    7.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    6.1127    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    3.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  CFW   0 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,194)
2091

>  <Formula> (1,194)
C9H11BrN2O5

>  <MolWeight> (1,194)
307.09804

>  <Item Name> (1,194)
Bromodeoxyuridine (BrdU)

>  <Catalog Number> (1,194)
S7918

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
DNA/RNA Synthesis

>  <Form> (1,194)
Free Base

>  <URL> (1,194)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

>  <CAS Number> (1,194)
59-14-3

>  <ALogP> (1,194)
-1.232

>  <HBA_Count> (1,194)
3

>  <HBD_Count> (1,194)
3

>  <Num_RotatableBonds> (1,194)
2

>  <Name> (1,194)
Bromodeoxyuridine.cdx

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.2318    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    9.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    6.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    9.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    9.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258    4.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9131    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342    5.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    9.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   10.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    9.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    8.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    1.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205    0.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109    2.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9129    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    9.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   10.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    9.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   11.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 15  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
2093

>  <Formula> (1,195)
C24H28N8O2

>  <MolWeight> (1,195)
460.53152

>  <Item Name> (1,195)
GDC-0032

>  <Catalog Number> (1,195)
S7103

>  <Synonyms> (1,195)
RG7604

>  <Target> (1,195)
PI3K

>  <Form> (1,195)
Free Base

>  <URL> (1,195)
http://www.selleckchem.com/products/gdc-0032.html

>  <CAS Number> (1,195)
1282512-48-4

>  <ALogP> (1,195)
2.47

>  <HBA_Count> (1,195)
6

>  <HBD_Count> (1,195)
1

>  <Num_RotatableBonds> (1,195)
5

>  <Name> (1,195)
GDC-0032 (RG-7604).cdx

$$$$
CPI-360.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7493    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798    4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492    5.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
2094

>  <Formula> (1,196)
C25H31N3O4

>  <MolWeight> (1,196)
437.53134

>  <Item Name> (1,196)
CPI-360

>  <Catalog Number> (1,196)
S7656

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Histone Methyltransferase

>  <Form> (1,196)
Free Base

>  <URL> (1,196)
http://www.selleckchem.com/products/cpi-360.html

>  <CAS Number> (1,196)
1802175-06-9

>  <ALogP> (1,196)
2.071

>  <HBA_Count> (1,196)
4

>  <HBD_Count> (1,196)
2

>  <Num_RotatableBonds> (1,196)
6

>  <Name> (1,196)
CPI-360.cdx

$$$$
ONO-4059.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   10.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   10.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    9.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   12.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   12.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   11.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624   11.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   13.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   14.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   13.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2507    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  2  0  0  0  0
  8 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,197)
2095

>  <Formula> (1,197)
C25H24N6O3

>  <MolWeight> (1,197)
456.49646

>  <Item Name> (1,197)
ONO-4059

>  <Catalog Number> (1,197)
S7877

>  <Synonyms> (1,197)
ONO-WG-307

>  <Target> (1,197)
BTK

>  <Form> (1,197)
Free Base

>  <URL> (1,197)
http://www.selleckchem.com/products/ono-4059.html

>  <CAS Number> (1,197)
1351635-67-0

>  <ALogP> (1,197)
3.38

>  <HBA_Count> (1,197)
5

>  <HBD_Count> (1,197)
1

>  <Num_RotatableBonds> (1,197)
5

>  <Name> (1,197)
ONO-4059.cdx

$$$$
Vidofludimus .cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
2100

>  <Formula> (1,198)
C20H18FNO4

>  <MolWeight> (1,198)
355.3596232

>  <Item Name> (1,198)
Vidofludimus

>  <Catalog Number> (1,198)
S7262

>  <Synonyms> (1,198)
SC12267, 4SC-101

>  <Target> (1,198)
Dehydrogenase

>  <Form> (1,198)
Free Base

>  <URL> (1,198)
http://www.selleckchem.com/products/vidofludimus.html

>  <CAS Number> (1,198)
717824-30-1

>  <ALogP> (1,198)
3.878

>  <HBA_Count> (1,198)
3

>  <HBD_Count> (1,198)
1

>  <Num_RotatableBonds> (1,198)
5

>  <Name> (1,198)
Vidofludimus .cdx

$$$$
PF-03084014.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    5.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0324    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    5.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9829    7.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5954    7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
2101

>  <Formula> (1,199)
C27H41F2N5O

>  <MolWeight> (1,199)
489.6441464

>  <Item Name> (1,199)
PF-03084014 (PF-3084014)

>  <Catalog Number> (1,199)
S8018

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Gamma-secretase

>  <Form> (1,199)
Free Base

>  <URL> (1,199)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

>  <CAS Number> (1,199)
1290543-63-3

>  <ALogP> (1,199)
5.042

>  <HBA_Count> (1,199)
2

>  <HBD_Count> (1,199)
3

>  <Num_RotatableBonds> (1,199)
11

>  <Name> (1,199)
PF-03084014.cdx

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6953    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
2102

>  <Formula> (1,200)
C25H29N3O3

>  <MolWeight> (1,200)
419.51606

>  <Item Name> (1,200)
PD-1/PD-L1 inhibitor 2

>  <Catalog Number> (1,200)
S7912

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
PD-1/PD-L1

>  <Form> (1,200)
Free Base

>  <URL> (1,200)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

>  <CAS Number> (1,200)
1675203-84-5

>  <ALogP> (1,200)
4.043

>  <HBA_Count> (1,200)
4

>  <HBD_Count> (1,200)
2

>  <Num_RotatableBonds> (1,200)
10

>  <Name> (1,200)
PD-L1 inhibitor 2.cdx

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8204    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1266    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    6.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5142    7.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8204    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1827    8.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103    6.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 10  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
2103

>  <Formula> (1,201)
C24H16F3NO4

>  <MolWeight> (1,201)
439.3833496

>  <Item Name> (1,201)
Tiplaxtinin (PAI-039)

>  <Catalog Number> (1,201)
S7922

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Others

>  <Form> (1,201)
Free Base

>  <URL> (1,201)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

>  <CAS Number> (1,201)
393105-53-8

>  <ALogP> (1,201)
7.066

>  <HBA_Count> (1,201)
3

>  <HBD_Count> (1,201)
0

>  <Num_RotatableBonds> (1,201)
7

>  <Name> (1,201)
Tiplaxtinin(PAI-039).cdx

$$$$
GSK2801.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    6.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3317    5.2183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418    4.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,202)
2104

>  <Formula> (1,202)
C20H21NO4S

>  <MolWeight> (1,202)
371.45004

>  <Item Name> (1,202)
GSK2801

>  <Catalog Number> (1,202)
S7231

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
Epigenetic Reader Domain

>  <Form> (1,202)
Free Base

>  <URL> (1,202)
http://www.selleckchem.com/products/gsk2801.html

>  <CAS Number> (1,202)
1619994-68-1

>  <ALogP> (1,202)
3.594

>  <HBA_Count> (1,202)
4

>  <HBD_Count> (1,202)
0

>  <Num_RotatableBonds> (1,202)
6

>  <Name> (1,202)
GSK2801.cdx

$$$$
SBI-0206965.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,203)
2105

>  <Formula> (1,203)
C21H21BrN4O5

>  <MolWeight> (1,203)
489.31924

>  <Item Name> (1,203)
SBI-0206965

>  <Catalog Number> (1,203)
S7885

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Autophagy

>  <Form> (1,203)
Free Base

>  <URL> (1,203)
http://www.selleckchem.com/products/sbi-0206965.html

>  <CAS Number> (1,203)
no

>  <ALogP> (1,203)
4.128

>  <HBA_Count> (1,203)
7

>  <HBD_Count> (1,203)
2

>  <Num_RotatableBonds> (1,203)
8

>  <Name> (1,203)
SBI-0206965.cdx

$$$$
SB239063.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    5.8357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0801    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425    7.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    8.5403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1002    8.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    6.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    9.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    7.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    8.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    9.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  1  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
2107

>  <Formula> (1,204)
C20H21FN4O2

>  <MolWeight> (1,204)
368.4047432

>  <Item Name> (1,204)
SB239063

>  <Catalog Number> (1,204)
S7741

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
p38 MAPK

>  <Form> (1,204)
Free Base

>  <URL> (1,204)
http://www.selleckchem.com/products/sb239063.html

>  <CAS Number> (1,204)
193551-21-2

>  <ALogP> (1,204)
3.661

>  <HBA_Count> (1,204)
4

>  <HBD_Count> (1,204)
1

>  <Num_RotatableBonds> (1,204)
4

>  <Name> (1,204)
SB239063.cdx

$$$$
AZD6738.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.7249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    3.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  1  0  0  0
  2 14  1  0  0  0  0
 15 14  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  1  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
2108

>  <Formula> (1,205)
C20H24N6O2S

>  <MolWeight> (1,205)
412.50856

>  <Item Name> (1,205)
AZD6738

>  <Catalog Number> (1,205)
S7693

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
ATM/ATR

>  <Form> (1,205)
Free Base

>  <URL> (1,205)
http://www.selleckchem.com/products/azd6738.html

>  <CAS Number> (1,205)
1352226-88-0

>  <ALogP> (1,205)
2.427

>  <HBA_Count> (1,205)
5

>  <HBD_Count> (1,205)
1

>  <Num_RotatableBonds> (1,205)
4

>  <Name> (1,205)
AZD6738.cdx

$$$$
DDR1-IN-1.cdx
csChFnd80/05221716292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,206)
2110

>  <Formula> (1,206)
C30H31F3N4O3

>  <MolWeight> (1,206)
552.5873496

>  <Item Name> (1,206)
DDR1-IN-1

>  <Catalog Number> (1,206)
S7498

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Others

>  <Form> (1,206)
Free Base

>  <URL> (1,206)
http://www.selleckchem.com/products/ddr1-in-1.html

>  <CAS Number> (1,206)
1449685-96-4

>  <ALogP> (1,206)
4.972

>  <HBA_Count> (1,206)
3

>  <HBD_Count> (1,206)
2

>  <Num_RotatableBonds> (1,206)
8

>  <Name> (1,206)
DDR1-IN-1.cdx

$$$$
SU5402.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.6974    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    4.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    4.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0377    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    6.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6288    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    0.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,207)
2111

>  <Formula> (1,207)
C17H16N2O3

>  <MolWeight> (1,207)
296.32054

>  <Item Name> (1,207)
SU5402

>  <Catalog Number> (1,207)
S7667

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
VEGFR

>  <Form> (1,207)
Free Base

>  <URL> (1,207)
http://www.selleckchem.com/products/su5402.html

>  <CAS Number> (1,207)
215543-92-3

>  <ALogP> (1,207)
2.723

>  <HBA_Count> (1,207)
2

>  <HBD_Count> (1,207)
2

>  <Num_RotatableBonds> (1,207)
4

>  <Name> (1,207)
SU5402.cdx

$$$$
VR23.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.9951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622   14.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.6951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.5024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2449    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 24 28  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
2113

>  <Formula> (1,208)
C19H16ClN5O6S

>  <MolWeight> (1,208)
477.87824

>  <Item Name> (1,208)
VR23

>  <Catalog Number> (1,208)
S7933

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
Proteasome

>  <Form> (1,208)
Free Base

>  <URL> (1,208)
http://www.selleckchem.com/products/vr23.html

>  <CAS Number> (1,208)
1624602-30-7

>  <ALogP> (1,208)
3.215

>  <HBA_Count> (1,208)
3

>  <HBD_Count> (1,208)
0

>  <Num_RotatableBonds> (1,208)
5

>  <Name> (1,208)
VR23.cdx

$$$$
UNC2025.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    7.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    7.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    5.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    6.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2286    3.9898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2286    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    9.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0306   10.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   11.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250   12.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8896   13.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264   12.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1958   12.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6284   13.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6917   14.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   14.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9931   14.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    1.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0306    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6138    8.3322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  1  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 15  1  0  0  0  0
 32 35  1  6  0  0  0
M  CFW  15 BOND_GSTEREO 5
M  CFW  38 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,209)
2114

>  <Formula> (1,209)
C28H41ClN6O

>  <MolWeight> (1,209)
513.11774

>  <Item Name> (1,209)
UNC-2025

>  <Catalog Number> (1,209)
S7576

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
TAM Receptor

>  <Form> (1,209)
hydrochloride salt

>  <URL> (1,209)
http://www.selleckchem.com/products/unc-2025.html

>  <CAS Number> (1,209)
1429881-91-3

>  <ALogP> (1,209)
4.96

>  <HBA_Count> (1,209)
2

>  <HBD_Count> (1,209)
2

>  <Num_RotatableBonds> (1,209)
8

>  <Name> (1,209)
UNC2025.cdx

$$$$
S1096-JNJ26481585.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,210)
2117

>  <Formula> (1,210)
C21H28Cl2N6O2

>  <MolWeight> (1,210)
467.39202

>  <Item Name> (1,210)
Quisinostat (JNJ-26481585) 2HCl

>  <Catalog Number> (1,210)
S1096

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
HDAC

>  <Form> (1,210)
Dihydrochloride

>  <URL> (1,210)
http://www.selleckchem.com/products/JNJ-26481585.html

>  <CAS Number> (1,210)
875320-31-3

>  <ALogP> (1,210)
2.749

>  <HBA_Count> (1,210)
3

>  <HBD_Count> (1,210)
2

>  <Num_RotatableBonds> (1,210)
6

>  <Name> (1,210)
S1096-JNJ26481585.cdx

$$$$
ONC201.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17  9  1  0  0  0  0
  6 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,211)
2118

>  <Formula> (1,211)
C24H26N4O

>  <MolWeight> (1,211)
386.48944

>  <Item Name> (1,211)
TIC10

>  <Catalog Number> (1,211)
S7963

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
Akt

>  <Form> (1,211)
Free Base

>  <URL> (1,211)
http://www.selleck.cn/products/tic-10.html

>  <CAS Number> (1,211)
1616632-77-9

>  <ALogP> (1,211)
3.212

>  <HBA_Count> (1,211)
2

>  <HBD_Count> (1,211)
0

>  <Num_RotatableBonds> (1,211)
4

>  <Name> (1,211)
ONC201.cdx

$$$$
Akti-1.cdx
csChFnd80/05221716292D

 42 49  0  0  0  0  0  0  0  0999 V2000
    7.0041    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6868    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8331    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9025    3.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9657    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8963    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6984    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6351    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2558    6.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 37 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,212)
2119

>  <Formula> (1,212)
C34H29N7O

>  <MolWeight> (1,212)
551.64036

>  <Item Name> (1,212)
Akti-1/2

>  <Catalog Number> (1,212)
S7776

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Akt

>  <Form> (1,212)
Free Base

>  <URL> (1,212)
http://www.selleck.cn/products/akti-1-2.html

>  <CAS Number> (1,212)
612847-09-3

>  <ALogP> (1,212)
5.466

>  <HBA_Count> (1,212)
4

>  <HBD_Count> (1,212)
2

>  <Num_RotatableBonds> (1,212)
5

>  <Name> (1,212)
Akti-1.cdx

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    7.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
2120

>  <Formula> (1,213)
C18H12BrN3O3

>  <MolWeight> (1,213)
398.21018

>  <Item Name> (1,213)
BIO-acetoxime

>  <Catalog Number> (1,213)
S7915

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
GSK-3

>  <Form> (1,213)
Free Base

>  <URL> (1,213)
http://www.selleck.cn/products/bio-acetoxime.html

>  <CAS Number> (1,213)
667463-85-6

>  <ALogP> (1,213)
2.515

>  <HBA_Count> (1,213)
4

>  <HBD_Count> (1,213)
2

>  <Num_RotatableBonds> (1,213)
2

>  <Name> (1,213)
BIO-acetoxime (GSK-3 Inhibitor X).cdx

$$$$
SirReal2.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960    7.3435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    7.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577    5.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729    6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1035    8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7112    8.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9264    9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4195    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
2121

>  <Formula> (1,214)
C22H20N4OS2

>  <MolWeight> (1,214)
420.5504

>  <Item Name> (1,214)
SirReal2

>  <Catalog Number> (1,214)
S7845

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Sirtuin

>  <Form> (1,214)
Free Base

>  <URL> (1,214)
http://www.selleck.cn/products/sirreal2.html

>  <CAS Number> (1,214)
709002-46-0

>  <ALogP> (1,214)
4.065

>  <HBA_Count> (1,214)
4

>  <HBD_Count> (1,214)
1

>  <Num_RotatableBonds> (1,214)
6

>  <Name> (1,214)
SirReal2.cdx

$$$$
AMG319.cdx
csChFnd80/05221716292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  8 24  1  0  0  0  0
 11  2  1  0  0  0  0
 11 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
2122

>  <Formula> (1,215)
C21H16FN7

>  <MolWeight> (1,215)
385.3970432

>  <Item Name> (1,215)
AMG319

>  <Catalog Number> (1,215)
S7813

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
PI3K

>  <Form> (1,215)
Free Base

>  <URL> (1,215)
http://www.selleckchem.com/products/amg319.html

>  <CAS Number> (1,215)
1608125-21-8

>  <ALogP> (1,215)
3.691

>  <HBA_Count> (1,215)
5

>  <HBD_Count> (1,215)
2

>  <Num_RotatableBonds> (1,215)
4

>  <Name> (1,215)
AMG319.cdx

$$$$
AZD3264.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2818    8.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    6.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    4.5597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    8.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    8.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4201    3.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    4.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
2124

>  <Formula> (1,216)
C21H23N5O4S

>  <MolWeight> (1,216)
441.50342

>  <Item Name> (1,216)
AZD3264

>  <Catalog Number> (1,216)
S7851

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
I¦ÊB/IKK

>  <Form> (1,216)
Free Base

>  <URL> (1,216)
http://www.selleckchem.com/products/azd3264.html

>  <CAS Number> (1,216)
1609281-86-8

>  <ALogP> (1,216)
1.235

>  <HBA_Count> (1,216)
5

>  <HBD_Count> (1,216)
4

>  <Num_RotatableBonds> (1,216)
6

>  <Name> (1,216)
AZD3264.cdx

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/05221716292D

 49 49  0  0  0  0  0  0  0  0999 V2000
    5.6757    6.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0331    6.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    4.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    4.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    6.0928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8908    6.8363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7200    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    2.4843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6603    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8311    3.7536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9067    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206    6.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    8.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    3.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    6.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    2.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9473    4.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5276    2.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    8.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    7.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9682    5.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876    8.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    8.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    8.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   10.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   10.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    4.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3445    5.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9171    5.5050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    3.4065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    6.2045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5560    4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3445    6.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 29  1  1  0  0  0  0
  6  2  1  0  0  0  0
 19  2  2  0  0  0  0
  3  7  1  0  0  0  0
  5  3  1  0  0  0  0
 18  3  2  0  0  0  0
  4  6  1  0  0  0  0
  8  4  1  0  0  0  0
 16  5  1  0  0  0  0
  6 21  1  6  0  0  0
  7 30  1  1  0  0  0
  9  8  1  0  0  0  0
 22  8  2  0  0  0  0
 10  9  1  0  0  0  0
  9 13  1  1  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  1  0  0  0  0
 17 13  1  0  0  0  0
 14 27  1  0  0  0  0
 20 14  2  0  0  0  0
 28 14  1  0  0  0  0
 25 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 33  1  1  0  0  0
 26 17  2  0  0  0  0
 31 17  1  0  0  0  0
 32 21  1  0  0  0  0
 27 34  1  0  0  0  0
 35 30  1  0  0  0  0
 36 30  1  0  0  0  0
 37 32  2  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 34 39  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  2  0  0  0  0
 40 42  2  0  0  0  0
 42 41  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  2  0  0  0  0
M  END
>  <Mol_ID> (1,217)
2125

>  <Formula> (1,217)
C29H41F3N8O9

>  <MolWeight> (1,217)
702.6792496

>  <Item Name> (1,217)
Cilengitide (EMD 121974, NSC 707544)

>  <Catalog Number> (1,217)
S7077

>  <Synonyms> (1,217)
EMD 121974, NSC 707544

>  <Target> (1,217)
Integrin

>  <Form> (1,217)
Trifluoroacetate

>  <URL> (1,217)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

>  <CAS Number> (1,217)
188968-51-6

>  <ALogP> (1,217)
-0.565

>  <HBA_Count> (1,217)
7

>  <HBD_Count> (1,217)
6

>  <Num_RotatableBonds> (1,217)
11

>  <Name> (1,217)
Cilengitide (EMD 121974).cdx

$$$$
KC7F2.cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
2126

>  <Formula> (1,218)
C16H16Cl4N2O4S4

>  <MolWeight> (1,218)
570.38124

>  <Item Name> (1,218)
KC7F2

>  <Catalog Number> (1,218)
S7946

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
HIF

>  <Form> (1,218)
Free Base

>  <URL> (1,218)
http://www.selleckchem.com/products/kc7f2.html

>  <CAS Number> (1,218)
927822-86-4

>  <ALogP> (1,218)
5.162

>  <HBA_Count> (1,218)
4

>  <HBD_Count> (1,218)
2

>  <Num_RotatableBonds> (1,218)
11

>  <Name> (1,218)
KC7F2.cdx

$$$$
T-705 (Favipiravir).cdx
csChFnd80/05221716292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,219)
2127

>  <Formula> (1,219)
C5H4FN3O2

>  <MolWeight> (1,219)
157.1025632

>  <Item Name> (1,219)
Favipiravir (T-705)

>  <Catalog Number> (1,219)
S7975

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
DNA/RNA Synthesis

>  <Form> (1,219)
Free Base

>  <URL> (1,219)
http://www.selleckchem.com/products/favipiravir-t-705.html

>  <CAS Number> (1,219)
259793-96-9

>  <ALogP> (1,219)
-0.157

>  <HBA_Count> (1,219)
3

>  <HBD_Count> (1,219)
2

>  <Num_RotatableBonds> (1,219)
1

>  <Name> (1,219)
T-705 (Favipiravir).cdx

$$$$
DEL-22379.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.4716    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    0.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0440    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2319    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4440    1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796    5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059    6.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273    7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568    6.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1730    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    6.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    6.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    7.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2451    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    4.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  2  0  0  0  0
 26 11  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
2128

>  <Formula> (1,220)
C26H28N4O3

>  <MolWeight> (1,220)
444.52552

>  <Item Name> (1,220)
DEL-22379

>  <Catalog Number> (1,220)
S7921

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
ERK

>  <Form> (1,220)
Free Base

>  <URL> (1,220)
http://www.selleckchem.com/products/del-22379.html

>  <CAS Number> (1,220)
181223-80-3

>  <ALogP> (1,220)
3.3

>  <HBA_Count> (1,220)
3

>  <HBD_Count> (1,220)
3

>  <Num_RotatableBonds> (1,220)
6

>  <Name> (1,220)
DEL-22379.cdx

$$$$
STF-31.cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.9879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9708    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7708    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 18 29  2  0  0  0  0
 18 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,221)
2130

>  <Formula> (1,221)
C23H25N3O3S

>  <MolWeight> (1,221)
423.5279

>  <Item Name> (1,221)
STF-31

>  <Catalog Number> (1,221)
S7931

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
GLUT1

>  <Form> (1,221)
Free Base

>  <URL> (1,221)
http://www.selleckchem.com/products/stf-31.html

>  <CAS Number> (1,221)
724741-75-7

>  <ALogP> (1,221)
3.359

>  <HBA_Count> (1,221)
4

>  <HBD_Count> (1,221)
2

>  <Num_RotatableBonds> (1,221)
7

>  <Name> (1,221)
STF-31.cdx

$$$$
PFI-4.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    1.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157    3.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 12  1  0  0  0  0
  8 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,222)
2131

>  <Formula> (1,222)
C21H24N4O3

>  <MolWeight> (1,222)
380.44026

>  <Item Name> (1,222)
PFI-4

>  <Catalog Number> (1,222)
S7906

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
Epigenetic Reader Domain

>  <Form> (1,222)
Free Base

>  <URL> (1,222)
http://www.selleckchem.com/products/pfi-4.html

>  <CAS Number> (1,222)
900305-37-5

>  <ALogP> (1,222)
2.496

>  <HBA_Count> (1,222)
3

>  <HBD_Count> (1,222)
1

>  <Num_RotatableBonds> (1,222)
4

>  <Name> (1,222)
PFI-4.cdx

$$$$
L-685,458.cdx
csChFnd80/05221716292D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1655    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5904    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5904    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8763    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  8 21  2  0  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  2  0  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  2 34  1  6  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37  1  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
2132

>  <Formula> (1,223)
C39H52N4O6

>  <MolWeight> (1,223)
672.85338

>  <Item Name> (1,223)
L-685,458

>  <Catalog Number> (1,223)
S7673

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Gamma-secretase

>  <Form> (1,223)
Free Base

>  <URL> (1,223)
http://www.selleckchem.com/products/l-685-458.html

>  <CAS Number> (1,223)
292632-98-5

>  <ALogP> (1,223)
5.62

>  <HBA_Count> (1,223)
5

>  <HBD_Count> (1,223)
5

>  <Num_RotatableBonds> (1,223)
19

>  <Name> (1,223)
L-685,458.cdx

$$$$
RG7112 (RO5045337).cdx
csChFnd80/05221716292D

 49 53  0  0  0  0  0  0  0  0999 V2000
    4.5226    5.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5226    4.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8541    3.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    5.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9649    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    8.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    8.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    6.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9649    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6624    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    7.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    8.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    7.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    6.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561    6.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3887    8.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    9.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825    8.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534    8.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845    9.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5491   10.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9803   11.4027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3449   11.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467   12.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9138   10.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  1  0  0  0
  1 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 28  1  6  0  0  0
  2 29  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
M  END
>  <Mol_ID> (1,224)
2133

>  <Formula> (1,224)
C38H48Cl2N4O4S

>  <MolWeight> (1,224)
727.78312

>  <Item Name> (1,224)
RG7112 (RO5045337)

>  <Catalog Number> (1,224)
S7030

>  <Synonyms> (1,224)
RO5045337

>  <Target> (1,224)
Mdm2

>  <Form> (1,224)
Free Base

>  <URL> (1,224)
http://www.selleckchem.com/products/rg-7112.html

>  <CAS Number> (1,224)
939981-39-2

>  <ALogP> (1,224)
7.622

>  <HBA_Count> (1,224)
5

>  <HBD_Count> (1,224)
0

>  <Num_RotatableBonds> (1,224)
10

>  <Name> (1,224)
RG7112 (RO5045337).cdx

$$$$
ASP015K.cdx
csChFnd80/05221716292D

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.8859    6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    7.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    7.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356    5.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    0.3847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5668    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  3 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 13  1  1  0  0  0
 14 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
2135

>  <Formula> (1,225)
C18H22N4O2

>  <MolWeight> (1,225)
326.39288

>  <Item Name> (1,225)
Peficitinib (ASP015K, JNJ-54781532)

>  <Catalog Number> (1,225)
S7650

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
JAK

>  <Form> (1,225)
Free Base

>  <URL> (1,225)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

>  <CAS Number> (1,225)
944118-01-8

>  <ALogP> (1,225)
1.023

>  <HBA_Count> (1,225)
2

>  <HBD_Count> (1,225)
3

>  <Num_RotatableBonds> (1,225)
3

>  <Name> (1,225)
ASP015K.cdx

$$$$
BMS-599626 (AC480).cdx
csChFnd80/05221716292D

 39 44  0  0  0  0  0  0  0  0999 V2000
   10.5349    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349    2.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    2.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    4.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    4.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    6.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    6.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    9.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5349    7.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    8.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1431   10.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5077   10.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4445    9.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139    9.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2465   11.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3098   12.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   11.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7409   13.5206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
2136

>  <Formula> (1,226)
C27H27FN8O3

>  <MolWeight> (1,226)
530.5534832

>  <Item Name> (1,226)
AC480 (BMS-599626)

>  <Catalog Number> (1,226)
S1056

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
HER2

>  <Form> (1,226)
Free Base

>  <URL> (1,226)
http://www.selleckchem.com/products/BMS-599626.html

>  <CAS Number> (1,226)
714971-09-2

>  <ALogP> (1,226)
3.726

>  <HBA_Count> (1,226)
6

>  <HBD_Count> (1,226)
3

>  <Num_RotatableBonds> (1,226)
8

>  <Name> (1,226)
BMS-599626 (AC480).cdx

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/05221716292D

 41 46  0  0  0  0  0  0  0  0999 V2000
    6.0519    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    1.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350    2.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2376    5.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025    5.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5354    4.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4039    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8372    8.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9010    9.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314    9.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981    7.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3329   10.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7024   11.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1358   12.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996   13.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300   13.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6314   14.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    7.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    8.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2337    9.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975   11.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   10.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    9.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    8.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
2137

>  <Formula> (1,227)
C31H34F2N6O2

>  <MolWeight> (1,227)
560.6374664

>  <Item Name> (1,227)
Entrectinib (RXDX-101)

>  <Catalog Number> (1,227)
S7998

>  <Synonyms> (1,227)
NMS-E628

>  <Target> (1,227)
Trk receptor

>  <Form> (1,227)
Free Base

>  <URL> (1,227)
http://www.selleckchem.com/products/entrectinib-rxdx-101.html

>  <CAS Number> (1,227)
1108743-60-7

>  <ALogP> (1,227)
4.952

>  <HBA_Count> (1,227)
3

>  <HBD_Count> (1,227)
3

>  <Num_RotatableBonds> (1,227)
7

>  <Name> (1,227)
Entrectinib (RXDX-101, NMS-E628).cdx

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/05221716292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,228)
2138

>  <Formula> (1,228)
C5H6N4OS

>  <MolWeight> (1,228)
170.19234

>  <Item Name> (1,228)
6-Mercaptopurine (6-MP) Monohydrate

>  <Catalog Number> (1,228)
S4504

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
DNA/RNA Synthesis

>  <Form> (1,228)
Free Base

>  <URL> (1,228)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

>  <CAS Number> (1,228)
6112-76-1

>  <ALogP> (1,228)
0.16

>  <HBA_Count> (1,228)
2

>  <HBD_Count> (1,228)
2

>  <Num_RotatableBonds> (1,228)
0

>  <Name> (1,228)
6-Mercaptopurine monohydrate.cdx

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 14  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
 17 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
2139

>  <Formula> (1,229)
C21H18FN5O5S

>  <MolWeight> (1,229)
471.4615232

>  <Item Name> (1,229)
RO5126766 (CH5126766)

>  <Catalog Number> (1,229)
S7170

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
Raf

>  <Form> (1,229)
Free Base

>  <URL> (1,229)
http://www.selleckchem.com/products/ro5126766-ch5126766.html

>  <CAS Number> (1,229)
946128-88-7

>  <ALogP> (1,229)
2.473

>  <HBA_Count> (1,229)
8

>  <HBD_Count> (1,229)
2

>  <Num_RotatableBonds> (1,229)
7

>  <Name> (1,229)
CH5126766 (RO5126766).cdx

$$$$
ABC294640.cdx
csChFnd80/05221716292D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.3837    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    0.9362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3554    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    3.8854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8961    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    3.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4322    2.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744    2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1267    2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1167    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7543    4.9557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020    5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4121    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,230)
2140

>  <Formula> (1,230)
C23H25ClN2O

>  <MolWeight> (1,230)
380.9104

>  <Item Name> (1,230)
ABC294640

>  <Catalog Number> (1,230)
S7174

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
S1P Receptor

>  <Form> (1,230)
Free Base

>  <URL> (1,230)
http://www.selleckchem.com/products/abc294640.html

>  <CAS Number> (1,230)
915385-81-8

>  <ALogP> (1,230)
4.265

>  <HBA_Count> (1,230)
2

>  <HBD_Count> (1,230)
1

>  <Num_RotatableBonds> (1,230)
4

>  <Name> (1,230)
ABC294640.cdx

$$$$
Spautin-1.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
2141

>  <Formula> (1,231)
C15H11F2N3

>  <MolWeight> (1,231)
271.2647464

>  <Item Name> (1,231)
Spautin-1

>  <Catalog Number> (1,231)
S7888

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
Autophagy

>  <Form> (1,231)
Free Base

>  <URL> (1,231)
http://www.selleckchem.com/products/spautin-1.html

>  <CAS Number> (1,231)
1262888-28-7

>  <ALogP> (1,231)
3.73

>  <HBA_Count> (1,231)
2

>  <HBD_Count> (1,231)
1

>  <Num_RotatableBonds> (1,231)
3

>  <Name> (1,231)
Spautin-1.cdx

$$$$
Sotagliflozin (LX4211).cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 19 24  1  6  0  0  0
 17 25  1  6  0  0  0
 24 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
2144

>  <Formula> (1,232)
C21H25ClO5S

>  <MolWeight> (1,232)
424.9382

>  <Item Name> (1,232)
Sotagliflozin (LX4211)

>  <Catalog Number> (1,232)
S8103

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
SGLT

>  <Form> (1,232)
Free Base

>  <URL> (1,232)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

>  <CAS Number> (1,232)
1018899-04-1

>  <ALogP> (1,232)
3.734

>  <HBA_Count> (1,232)
2

>  <HBD_Count> (1,232)
3

>  <Num_RotatableBonds> (1,232)
6

>  <Name> (1,232)
Sotagliflozin (LX4211).cdx

$$$$
FIIN-2.cdx
csChFnd80/05221716292D

 47 52  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
  8 38  2  0  0  0  0
 25 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 25  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
2146

>  <Formula> (1,233)
C35H38N8O4

>  <MolWeight> (1,233)
634.72742

>  <Item Name> (1,233)
FIIN-2

>  <Catalog Number> (1,233)
S7714

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
FGFR

>  <Form> (1,233)
Free Base

>  <URL> (1,233)
http://www.selleckchem.com/products/fiin-2.html

>  <CAS Number> (1,233)
1633044-56-0

>  <ALogP> (1,233)
5.007

>  <HBA_Count> (1,233)
6

>  <HBD_Count> (1,233)
2

>  <Num_RotatableBonds> (1,233)
10

>  <Name> (1,233)
FIIN-2.cdx

$$$$
ORY-1001.cdx
csChFnd80/05221716292D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.3326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1823    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8823    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5823    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
2150

>  <Formula> (1,234)
C15H24Cl2N2

>  <MolWeight> (1,234)
303.27046

>  <Item Name> (1,234)
ORY-1001 (RG-6016) 2HCl

>  <Catalog Number> (1,234)
S7795

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Histone Demethylase

>  <Form> (1,234)
Dihydrochloride

>  <URL> (1,234)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

>  <CAS Number> (1,234)
1431326-61-2

>  <ALogP> (1,234)
2.721

>  <HBA_Count> (1,234)
0

>  <HBD_Count> (1,234)
2

>  <Num_RotatableBonds> (1,234)
3

>  <Name> (1,234)
ORY-1001.cdx

$$$$
flavopiridol.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
2151

>  <Formula> (1,235)
C21H20ClNO5

>  <MolWeight> (1,235)
401.8402

>  <Item Name> (1,235)
Flavopiridol

>  <Catalog Number> (1,235)
S1230

>  <Synonyms> (1,235)
Alvocidib

>  <Target> (1,235)
CDK

>  <Form> (1,235)
free base

>  <URL> (1,235)
http://selleckchem.com/products/Flavopiridol.html

>  <CAS Number> (1,235)
146426-40-6

>  <ALogP> (1,235)
3.108

>  <HBA_Count> (1,235)
2

>  <HBD_Count> (1,235)
3

>  <Num_RotatableBonds> (1,235)
2

>  <Name> (1,235)
flavopiridol.cdx

$$$$
TH-302.cdx
csChFnd80/05221716292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    5.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
2152

>  <Formula> (1,236)
C9H16Br2N5O4P

>  <MolWeight> (1,236)
449.036201

>  <Item Name> (1,236)
TH-302
TH-302

>  <Catalog Number> (1,236)
S2757

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
Others

>  <Form> (1,236)
free base

>  <URL> (1,236)
http://selleckchem.com/products/th-302.html

>  <CAS Number> (1,236)
918633-87-1

>  <ALogP> (1,236)
0.537

>  <HBA_Count> (1,236)
3

>  <HBD_Count> (1,236)
2

>  <Num_RotatableBonds> (1,236)
10

>  <Name> (1,236)
TH-302.cdx

$$$$
CHIR-99021.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6592    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7286    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1460    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  3  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  8  2  0  0  0  0
  7 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  7  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
2153

>  <Formula> (1,237)
C22H18Cl2N8

>  <MolWeight> (1,237)
465.33792

>  <Item Name> (1,237)
CHIR-99021

>  <Catalog Number> (1,237)
S1263

>  <Synonyms> (1,237)
CT99021

>  <Target> (1,237)
GSK-3

>  <Form> (1,237)
free base

>  <URL> (1,237)
http://selleckchem.com/products/CHIR-99021.html

>  <CAS Number> (1,237)
252917-06-9

>  <ALogP> (1,237)
4.476

>  <HBA_Count> (1,237)
4

>  <HBD_Count> (1,237)
3

>  <Num_RotatableBonds> (1,237)
7

>  <Name> (1,237)
CHIR-99021.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.0828   15.0225   -0.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3584   13.6115    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   13.0760   -0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7889   14.0753    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   15.4248   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   15.9841    0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8514   15.5160    0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   14.6421   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   17.3154   -0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   18.2568   -0.0397 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   18.4340    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   17.8098   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   19.7350   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   11.6098    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   10.8028   -0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1444    9.3041    0.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5006   11.4885    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617    8.3622   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    8.7067   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    8.6262    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8303    7.5389    0.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1219    9.5158    1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3549    8.0525   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5776    6.6492    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663    8.0769    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8227    8.5660    0.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5088    7.6234    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8219    7.3100   -0.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4276    9.4802    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2140    6.2884   -0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8879    6.7637   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    8.5886    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    7.9970   -0.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6527    9.0513    1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    8.5562    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    6.5043   -0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    7.9858   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    6.4837    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    5.8618   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    8.2831   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    5.6605    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    6.1809    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    4.1696    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    3.3165    0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6548    3.5827   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779    3.9233   -0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.8548   -0.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1270    3.2872    1.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    1.0274    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    1.6800   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    3.0689    0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5543    1.1196    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363    3.6627   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    2.9546    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    2.6297    0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3185    3.2422   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612    2.2195    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3647    1.0230    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4508    2.6740    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4214    4.5197   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464    3.3544    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9156    2.7215    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0925    3.5768    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3662    3.2563    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3813    4.3534    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6883    4.3123   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6285    5.7706    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3995    6.5951   -0.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2886    7.6948   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9758    5.6998   -2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6450    8.8751   -0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 36  1  0  0  0  0
 33 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 47 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 28 69  1  0  0  0  0
 69 71  2  0  0  0  0
M  END
>  <Mol_ID> (1,238)
2154

>  <Formula> (1,238)
C53H84NO14P

>  <MolWeight> (1,238)
990.206121

>  <Item Name> (1,238)
Deforolimus (MK-8669)

>  <Catalog Number> (1,238)
S1022

>  <Synonyms> (1,238)
AP23573, MK-8669

>  <Target> (1,238)
mTOR

>  <Form> (1,238)
Free Base

>  <URL> (1,238)
http://www.selleckchem.com/products/Deforolimus.html

>  <CAS Number> (1,238)
572924-54-0

>  <ALogP> (1,238)
6.303

>  <HBA_Count> (1,238)
12

>  <HBD_Count> (1,238)
1

>  <Num_RotatableBonds> (1,238)
8

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
2155

>  <Formula> (1,239)
C14H15Cl2NS

>  <MolWeight> (1,239)
300.2466

>  <Item Name> (1,239)
Ticlopidine hydrochloride

>  <Catalog Number> (1,239)
S1984

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
P2 Receptor

>  <Form> (1,239)
Hydrochloride

>  <URL> (1,239)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

>  <CAS Number> (1,239)
53885-35-1

>  <ALogP> (1,239)
4.275

>  <HBA_Count> (1,239)
0

>  <HBD_Count> (1,239)
0

>  <Num_RotatableBonds> (1,239)
2

>  <Name> (1,239)
Ticlopidine hydrochloride.cdx

$$$$
Disodium Cromoglycate.cdx
csChFnd80/05221716292D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
2156

>  <Formula> (1,240)
C23H14Na2O11

>  <MolWeight> (1,240)
512.3302

>  <Item Name> (1,240)
Disodium Cromoglycate

>  <Catalog Number> (1,240)
S1911

>  <Synonyms> (1,240)
Gynazole

>  <Target> (1,240)
Calcium Channel

>  <Form> (1,240)
Disodium Salt

>  <URL> (1,240)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (1,240)
15826-37-6

>  <ALogP> (1,240)
-1.178

>  <HBA_Count> (1,240)
6

>  <HBD_Count> (1,240)
1

>  <Num_RotatableBonds> (1,240)
8

>  <Name> (1,240)
Disodium Cromoglycate.cdx

$$$$
Tranexamic acid.cdx
csChFnd80/05221716292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
2157

>  <Formula> (1,241)
C8H15NO2

>  <MolWeight> (1,241)
157.2102

>  <Item Name> (1,241)
Tranexamic acid (Transamin)

>  <Catalog Number> (1,241)
S1875

>  <Synonyms> (1,241)
Cyklokapron

>  <Form> (1,241)
Free Base

>  <URL> (1,241)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (1,241)
1197-18-8

>  <ALogP> (1,241)
-1.753

>  <HBA_Count> (1,241)
1

>  <HBD_Count> (1,241)
1

>  <Num_RotatableBonds> (1,241)
2

>  <Name> (1,241)
Tranexamic acid.cdx

$$$$
Flubendazole.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
2158

>  <Formula> (1,242)
C16H12FN3O3

>  <MolWeight> (1,242)
313.2831832

>  <Item Name> (1,242)
Flubendazole (Flutelmium)

>  <Catalog Number> (1,242)
S1837

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
Others

>  <Form> (1,242)
Free Base

>  <URL> (1,242)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (1,242)
31430-15-6

>  <ALogP> (1,242)
3.26

>  <HBA_Count> (1,242)
4

>  <HBD_Count> (1,242)
2

>  <Num_RotatableBonds> (1,242)
4

>  <Name> (1,242)
Flubendazole.cdx

$$$$
NADIDE.cdx
csChFnd80/05221716292D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    2.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5067    1.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0084    2.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9204    3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9849    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1932    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.1932    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8932    1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932    2.8357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0767    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391    4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6180    4.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9804    2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3785    2.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8802    4.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7922    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    4.4783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.6180    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  6  0  0  0
 31 36  1  6  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 34  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,243)
2159

>  <Formula> (1,243)
C21H27N7O14P2

>  <MolWeight> (1,243)
663.425102

>  <Item Name> (1,243)
NAD+

>  <Catalog Number> (1,243)
S2518

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
Others

>  <Form> (1,243)
Free Base

>  <URL> (1,243)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (1,243)
53-84-9

>  <ALogP> (1,243)
-4.524

>  <HBA_Count> (1,243)
9

>  <HBD_Count> (1,243)
6

>  <Num_RotatableBonds> (1,243)
11

>  <Name> (1,243)
NADIDE.cdx

$$$$
Streptomycin sulfate.cdx
csChFnd80/05221716292D

 99100  0  0  0  0  0  0  0  0999 V2000
    1.4868    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    8.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    7.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    4.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    2.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    5.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    4.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    4.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   13.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031   12.7050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895   13.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895   14.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031   15.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7167   14.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9031   16.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   12.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   11.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   14.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   13.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   12.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   15.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   14.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6796   13.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7592   14.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5685   15.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2983   16.3222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0293   13.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1077   17.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   12.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   16.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8703   12.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1119   11.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   14.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   12.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3193   12.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9755   11.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   10.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2106   11.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2452    9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   10.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   12.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016   11.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   13.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872   18.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   16.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   17.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   17.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    2.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031    2.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895    2.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895    4.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031    4.7594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7167    4.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9031    6.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    4.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    4.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    4.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    2.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188    4.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094    3.5148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6796    2.9234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7592    3.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5685    5.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2983    5.6367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0293    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1077    6.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246    2.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480    5.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8703    1.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1119    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030    3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125    1.9725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3193    1.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9755    0.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   -0.1418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2106    0.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2452   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -0.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    0.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    2.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872    7.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    6.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    6.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    6.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  1  0  0  0
 16 23  1  1  0  0  0
 21 24  1  6  0  0  0
 17 25  1  6  0  0  0
 19 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 18 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  1  0  0  0
 36 38  1  1  0  0  0
 32 39  1  1  0  0  0
 35 40  1  6  0  0  0
 33 41  1  6  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 44  1  0  0  0  0
 47 49  1  6  0  0  0
 48 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  2  0  0  0  0
 45 53  1  1  0  0  0
 38 54  1  0  0  0  0
 18 53  1  0  0  0  0
 26 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 62 64  1  1  0  0  0
 58 65  1  1  0  0  0
 63 66  1  6  0  0  0
 59 67  1  6  0  0  0
 61 68  1  6  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 60 72  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 73  1  0  0  0  0
 76 79  1  1  0  0  0
 78 80  1  1  0  0  0
 74 81  1  1  0  0  0
 77 82  1  6  0  0  0
 75 83  1  6  0  0  0
 83 84  1  0  0  0  0
 74 85  1  0  0  0  0
 86 85  1  6  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 86  1  0  0  0  0
 89 91  1  6  0  0  0
 90 92  1  6  0  0  0
 90 93  1  1  0  0  0
 93 94  2  0  0  0  0
 87 95  1  1  0  0  0
 80 96  1  0  0  0  0
 60 95  1  0  0  0  0
 68 97  1  0  0  0  0
 97 98  2  0  0  0  0
 97 99  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
2160

>  <Formula> (1,244)
C42H84N14O36S3

>  <MolWeight> (1,244)
1457.38356

>  <Item Name> (1,244)
Streptomycin sulfate

>  <Catalog Number> (1,244)
S2572

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Antifection

>  <Form> (1,244)
1.5 Sulfate

>  <URL> (1,244)
http://www.selleckchem.com/products/streptomycin-sulfate.html

>  <CAS Number> (1,244)
3810-74-0

>  <ALogP> (1,244)
-14.403

>  <HBA_Count> (1,244)
10

>  <HBD_Count> (1,244)
22

>  <Num_RotatableBonds> (1,244)
22

>  <Name> (1,244)
Streptomycin sulfate.cdx

$$$$
Clindamycin phosphate.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5527    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4895    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4201    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,245)
2161

>  <Formula> (1,245)
C18H34ClN2O8PS

>  <MolWeight> (1,245)
504.962921

>  <Item Name> (1,245)
Clindamycin phosphate

>  <Catalog Number> (1,245)
S2048

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
Antifection

>  <Form> (1,245)
Free Base

>  <URL> (1,245)
http://www.selleckchem.com/products/clindamycin-phosphate.html

>  <CAS Number> (1,245)
24729-96-2

>  <ALogP> (1,245)
1.205

>  <HBA_Count> (1,245)
3

>  <HBD_Count> (1,245)
3

>  <Num_RotatableBonds> (1,245)
9

>  <Name> (1,245)
Clindamycin phosphate.cdx

$$$$
Etidronate.cdx
csChFnd80/05221716292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
2162

>  <Formula> (1,246)
C2H8O7P2

>  <MolWeight> (1,246)
206.028242

>  <Item Name> (1,246)
Etidronate (Didronel)

>  <Catalog Number> (1,246)
S1857

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
phosphatase

>  <Form> (1,246)
Free Base

>  <URL> (1,246)
http://www.selleckchem.com/products/etidronate-didronel.html

>  <CAS Number> (1,246)
2809-21-4

>  <ALogP> (1,246)
-0.701

>  <HBA_Count> (1,246)
0

>  <HBD_Count> (1,246)
0

>  <Num_RotatableBonds> (1,246)
2

>  <Name> (1,246)
Etidronate.cdx

$$$$
OMNISCAN (gadodiamide).cdx
csChFnd80/05221716292D

 31 28  0  0  0  0  0  0  0  0999 V2000
    4.0376    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0955    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0955    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8789   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   10.4879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8293    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    3.4951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5162    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7244    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9327    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1409    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1115    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    0.0577    3.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 13 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,247)
2163

>  <Formula> (1,247)
C16H28GdN5O9

>  <MolWeight> (1,247)
591.67162

>  <Item Name> (1,247)
Gadodiamide Hydrate

>  <Catalog Number> (1,247)
S1751

>  <Synonyms> (1,247)
Omniscan

>  <Target> (1,247)
Others

>  <Form> (1,247)
Hydrate

>  <URL> (1,247)
http://www.selleckchem.com/products/Gadodiamide(Omniscan).html

>  <CAS Number> (1,247)
122795-43-1

>  <ALogP> (1,247)
-7.468

>  <HBA_Count> (1,247)
2

>  <HBD_Count> (1,247)
2

>  <Num_RotatableBonds> (1,247)
16

>  <Name> (1,247)
OMNISCAN (gadodiamide).cdx

$$$$
Anacetrapib.cdx
csChFnd80/05221716292D

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.4207   11.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.2792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   12.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   14.4743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   14.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    6.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    6.0272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1864    7.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5943    7.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    7.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    4.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8273    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2196    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7440    5.3326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    2.9294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5765    4.0581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    1.0666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    0.0837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
2164

>  <Formula> (1,248)
C30H25F10NO3

>  <MolWeight> (1,248)
637.508432

>  <Item Name> (1,248)
Anacetrapib (MK-0859)

>  <Catalog Number> (1,248)
S2748

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
CETP

>  <Form> (1,248)
Free Base

>  <URL> (1,248)
http://www.selleckchem.com/products/anacetrapib-mk-0859.html

>  <CAS Number> (1,248)
875446-37-0

>  <ALogP> (1,248)
9.343

>  <HBA_Count> (1,248)
3

>  <HBD_Count> (1,248)
0

>  <Num_RotatableBonds> (1,248)
9

>  <Name> (1,248)
Anacetrapib.cdx

$$$$
MK-8245.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.7312    1.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    2.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    3.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    4.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    3.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4642    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7388    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 18 21  1  0  0  0  0
 12 15  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
2165

>  <Formula> (1,249)
C17H16BrFN6O4

>  <MolWeight> (1,249)
467.2491432

>  <Item Name> (1,249)
MK-8245

>  <Catalog Number> (1,249)
S1158

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Dehydrogenase

>  <Form> (1,249)
Free Base

>  <URL> (1,249)
http://www.selleckchem.com/products/mk-8245.html

>  <CAS Number> (1,249)
1030612-90-8

>  <ALogP> (1,249)
2.991

>  <HBA_Count> (1,249)
7

>  <HBD_Count> (1,249)
0

>  <Num_RotatableBonds> (1,249)
6

>  <Name> (1,249)
MK-8245.cdx

$$$$
Leucovorin Calcium.cdx
csChFnd80/05221716292D

 40 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.1765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8624    6.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    8.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    8.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    8.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   10.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870   10.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994   11.0813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4243    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    8.9813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5746   11.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416   11.7805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   11.0184    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,250)
2168

>  <Formula> (1,250)
C20H31CaN7O12

>  <MolWeight> (1,250)
601.57784

>  <Item Name> (1,250)
Leucovorin Calcium Pentahydrate

>  <Catalog Number> (1,250)
S1236

>  <Synonyms> (1,250)
Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (1,250)
Others

>  <Form> (1,250)
Calcium salt & 5hydrate

>  <URL> (1,250)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

>  <CAS Number> (1,250)
6035-45-6

>  <ALogP> (1,250)
-5.597

>  <HBA_Count> (1,250)
4

>  <HBD_Count> (1,250)
5

>  <Num_RotatableBonds> (1,250)
9

>  <Name> (1,250)
Leucovorin Calcium.cdx

$$$$
Ibandronate sodium.cdx
csChFnd80/05221716292D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    6.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.0811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
2169

>  <Formula> (1,251)
C9H25NNaO8P2

>  <MolWeight> (1,251)
360.233992

>  <Item Name> (1,251)
Ibandronate sodium

>  <Catalog Number> (1,251)
S3148

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Others

>  <Form> (1,251)
Sodium

>  <URL> (1,251)
http://www.selleckchem.com/products/ibandronate-sodium.html

>  <CAS Number> (1,251)
138926-19-9

>  <ALogP> (1,251)
0.477

>  <HBA_Count> (1,251)
0

>  <HBD_Count> (1,251)
0

>  <Num_RotatableBonds> (1,251)
9

>  <Name> (1,251)
Ibandronate sodium.cdx

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/05221716292D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
2170

>  <Formula> (1,252)
C6H15ClN4O2

>  <MolWeight> (1,252)
210.6619

>  <Item Name> (1,252)
L-Arginine HCl

>  <Catalog Number> (1,252)
S3174

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
NOS

>  <Form> (1,252)
HCl

>  <URL> (1,252)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

>  <CAS Number> (1,252)
1119-34-2

>  <ALogP> (1,252)
-3.449

>  <HBA_Count> (1,252)
1

>  <HBD_Count> (1,252)
3

>  <Num_RotatableBonds> (1,252)
6

>  <Name> (1,252)
L-Arginine hydrochloride.cdx

$$$$
Thiamine hydrochloride.cdx
csChFnd80/05221716292D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
2171

>  <Formula> (1,253)
C12H18Cl2N4OS

>  <MolWeight> (1,253)
337.26852

>  <Item Name> (1,253)
Thiamine HCl (Vitamin B1)

>  <Catalog Number> (1,253)
S3211

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
Vitamin

>  <Form> (1,253)
Hydrochloride

>  <URL> (1,253)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

>  <CAS Number> (1,253)
67-03-8

>  <ALogP> (1,253)
-1.244

>  <HBA_Count> (1,253)
2

>  <HBD_Count> (1,253)
2

>  <Num_RotatableBonds> (1,253)
4

>  <Name> (1,253)
Thiamine hydrochloride.cdx

$$$$
Tideglusib.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
2172

>  <Formula> (1,254)
C19H14N2O2S

>  <MolWeight> (1,254)
334.39166

>  <Item Name> (1,254)
Tideglusib

>  <Catalog Number> (1,254)
S2823

>  <Synonyms> (1,254)
N/A

>  <Target> (1,254)
GSK-3

>  <Form> (1,254)
Free Base

>  <URL> (1,254)
http://www.selleckchem.com/products/tideglusib.html

>  <CAS Number> (1,254)
865854-05-3

>  <ALogP> (1,254)
4.63

>  <HBA_Count> (1,254)
2

>  <HBD_Count> (1,254)
0

>  <Num_RotatableBonds> (1,254)
3

>  <Name> (1,254)
Tideglusib.cdx

$$$$
SAR131675.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2773    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    3.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    7.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    7.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    7.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    3.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    1.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
2174

>  <Formula> (1,255)
C18H22N4O4

>  <MolWeight> (1,255)
358.39168

>  <Item Name> (1,255)
SAR131675

>  <Catalog Number> (1,255)
S2842

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
VEGFR

>  <Form> (1,255)
Free Base

>  <URL> (1,255)
http://www.selleckchem.com/products/sar131675.html

>  <CAS Number> (1,255)
N/A

>  <ALogP> (1,255)
0.769

>  <HBA_Count> (1,255)
4

>  <HBD_Count> (1,255)
2

>  <Num_RotatableBonds> (1,255)
6

>  <Name> (1,255)
SAR131675.cdx

$$$$
(R)-baclofen.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,256)
2176

>  <Formula> (1,256)
C10H12ClNO2

>  <MolWeight> (1,256)
213.66078

>  <Item Name> (1,256)
(R)-baclofen

>  <Catalog Number> (1,256)
S3072

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
GABA Receptor

>  <Form> (1,256)
Free Base

>  <URL> (1,256)
http://www.selleckchem.com/products/r-baclofen.html

>  <CAS Number> (1,256)
69308-37-8

>  <ALogP> (1,256)
-1.06

>  <HBA_Count> (1,256)
1

>  <HBD_Count> (1,256)
1

>  <Num_RotatableBonds> (1,256)
4

>  <Name> (1,256)
(R)-baclofen.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
2177

>  <Formula> (1,257)
C21H46NO4P

>  <MolWeight> (1,257)
407.568001

>  <Item Name> (1,257)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (1,257)
S3056

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
Akt

>  <Form> (1,257)
Free Base

>  <URL> (1,257)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (1,257)
58066-85-6

>  <ALogP> (1,257)
3.722

>  <HBA_Count> (1,257)
2

>  <HBD_Count> (1,257)
0

>  <Num_RotatableBonds> (1,257)
20

>  <Name> (1,257)
untitled.cdx

$$$$
Schisandrin B.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
2178

>  <Formula> (1,258)
C23H28O6

>  <MolWeight> (1,258)
400.46482

>  <Item Name> (1,258)
Schisandrin B

>  <Catalog Number> (1,258)
S3600

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
Others

>  <Form> (1,258)
Free Base

>  <URL> (1,258)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (1,258)
61281-37-6

>  <ALogP> (1,258)
5.067

>  <HBA_Count> (1,258)
6

>  <HBD_Count> (1,258)
0

>  <Num_RotatableBonds> (1,258)
4

>  <Name> (1,258)
Schisandrin B.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/05221716292D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
2179

>  <Formula> (1,259)
C7H16ClN5O4

>  <MolWeight> (1,259)
269.68604

>  <Item Name> (1,259)
L-NAME HCl

>  <Catalog Number> (1,259)
S2877

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
NOS

>  <Form> (1,259)
Hydrochloride

>  <URL> (1,259)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (1,259)
51298-62-5

>  <ALogP> (1,259)
1.463

>  <HBA_Count> (1,259)
2

>  <HBD_Count> (1,259)
3

>  <Num_RotatableBonds> (1,259)
9

>  <Name> (1,259)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/05221716292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
2180

>  <Formula> (1,260)
C20H37N3O13

>  <MolWeight> (1,260)
527.52008

>  <Item Name> (1,260)
Hygromycin B

>  <Catalog Number> (1,260)
S2908

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
Antifection

>  <Form> (1,260)
Free Base

>  <URL> (1,260)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (1,260)
31282-04-9

>  <ALogP> (1,260)
-5.97

>  <HBA_Count> (1,260)
5

>  <HBD_Count> (1,260)
11

>  <Num_RotatableBonds> (1,260)
6

>  <Name> (1,260)
Hygromycin B.cdx

$$$$
Amikacin sulfate.cdx
csChFnd80/05221716292D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9471   13.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726   10.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0288   12.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5784    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6817    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7591    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    3.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3913   13.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4298   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    4.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   14.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   15.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   15.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   15.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9467    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    6.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 18 12  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
2181

>  <Formula> (1,261)
C22H47N5O21S2

>  <MolWeight> (1,261)
781.75948

>  <Item Name> (1,261)
Amikacin disulfate

>  <Catalog Number> (1,261)
S3065

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Antifection

>  <Form> (1,261)
Sulfate

>  <URL> (1,261)
http://www.selleckchem.com/products/amikacin-sulfate.html

>  <CAS Number> (1,261)
39831-55-5

>  <ALogP> (1,261)
-9.64

>  <HBA_Count> (1,261)
5

>  <HBD_Count> (1,261)
13

>  <Num_RotatableBonds> (1,261)
10

>  <Name> (1,261)
Amikacin sulfate.cdx

$$$$
G-418 sulphate.cdx
csChFnd80/05221716292D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    6.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997    4.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015    1.6095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1167    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.0558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  9  1  1  0  0  0
  4  8  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  6  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  1  0  0  0
 21 27  1  6  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (1,262)
2182

>  <Formula> (1,262)
C20H44N4O18S2

>  <MolWeight> (1,262)
692.70936

>  <Item Name> (1,262)
Geneticin (G418 Sulfate)

>  <Catalog Number> (1,262)
S3028

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Antifection

>  <Form> (1,262)
Disulfate

>  <URL> (1,262)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

>  <CAS Number> (1,262)
108321-42-2

>  <ALogP> (1,262)
-6.833

>  <HBA_Count> (1,262)
4

>  <HBD_Count> (1,262)
9

>  <Num_RotatableBonds> (1,262)
6

>  <Name> (1,262)
G-418 sulphate.cdx

$$$$
Calcifediol.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    8.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6081   10.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0081   10.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   11.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705   11.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328   12.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   12.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952   14.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805   13.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   11.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    8.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 28  1  6  0  0  0
 19 18  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 19 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,263)
2184

>  <Formula> (1,263)
C27H44O2

>  <MolWeight> (1,263)
400.63706

>  <Item Name> (1,263)
Calcifediol

>  <Catalog Number> (1,263)
S1469

>  <Synonyms> (1,263)
Calcidiol, Didrogyl, Hidroferol

>  <Target> (1,263)
Vitamin

>  <Form> (1,263)
Free Base

>  <URL> (1,263)
http://www.selleckchem.com/products/Calcifediol.html

>  <CAS Number> (1,263)
19356-17-3

>  <ALogP> (1,263)
6.404

>  <HBA_Count> (1,263)
0

>  <HBD_Count> (1,263)
1

>  <Num_RotatableBonds> (1,263)
6

>  <Name> (1,263)
Calcifediol.cdx

$$$$
DEPEN (penicillamine).cdx
csChFnd80/05221716292D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (1,264)
2185

>  <Formula> (1,264)
C5H11NO2S

>  <MolWeight> (1,264)
149.21134

>  <Item Name> (1,264)
Penicillamine (Cuprimine)

>  <Catalog Number> (1,264)
S1853

>  <Synonyms> (1,264)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,264)
Others

>  <Form> (1,264)
Free Base

>  <URL> (1,264)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

>  <CAS Number> (1,264)
52-67-5

>  <ALogP> (1,264)
-2.496

>  <HBA_Count> (1,264)
1

>  <HBD_Count> (1,264)
1

>  <Num_RotatableBonds> (1,264)
2

>  <Name> (1,264)
DEPEN (penicillamine).cdx

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/05221716292D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 11 20  1  1  0  0  0
  9 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,265)
2186

>  <Formula> (1,265)
C21H31N3O5

>  <MolWeight> (1,265)
405.48794

>  <Item Name> (1,265)
Lisinopril (Zestril)

>  <Catalog Number> (1,265)
S2076

>  <Synonyms> (1,265)
Prinivil

>  <Target> (1,265)
RAAS

>  <Form> (1,265)
Free Base

>  <URL> (1,265)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (1,265)
83915-83-7

>  <ALogP> (1,265)
-3.673

>  <HBA_Count> (1,265)
3

>  <HBD_Count> (1,265)
2

>  <Num_RotatableBonds> (1,265)
12

>  <Name> (1,265)
LIQUID PRED (Lisinopril).cdx

$$$$
Cilazapril monohydrate.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    5.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1319    3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3700    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2864    3.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252    4.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7832    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6368    3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3756    5.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0698    5.7071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8052    7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935    6.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635    7.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    7.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 10  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  6  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
2187

>  <Formula> (1,266)
C22H33N3O6

>  <MolWeight> (1,266)
435.51392

>  <Item Name> (1,266)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (1,266)
S2081

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
RAAS

>  <Form> (1,266)
Monohydrate

>  <URL> (1,266)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (1,266)
92077-78-6

>  <ALogP> (1,266)
-0.922

>  <HBA_Count> (1,266)
4

>  <HBD_Count> (1,266)
1

>  <Num_RotatableBonds> (1,266)
9

>  <Name> (1,266)
Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/05221716292D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.9951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   14.6894    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.7951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   16.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   16.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8116   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   18.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   20.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   13.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8951   13.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   12.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   15.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   15.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180   12.3444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0495   12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0495   14.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7180   14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2869   11.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205    9.9807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8306    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9223   10.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1782   14.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4572   14.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5898   15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4435   16.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   16.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 16  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 29 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
2188

>  <Formula> (1,267)
C30H45NNaO7P

>  <MolWeight> (1,267)
585.644331

>  <Item Name> (1,267)
Fosinopril sodium (Monopril)

>  <Catalog Number> (1,267)
S2095

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
RAAS

>  <Form> (1,267)
Sodium Salt 

>  <URL> (1,267)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (1,267)
88889-14-9

>  <ALogP> (1,267)
4.129

>  <HBA_Count> (1,267)
5

>  <HBD_Count> (1,267)
0

>  <Num_RotatableBonds> (1,267)
15

>  <Name> (1,267)
Fosinopril sodium.cdx

$$$$
Dichlorphenamide.cdx
csChFnd80/05221716292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    6.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    5.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,268)
2189

>  <Formula> (1,268)
C6H6Cl2N2O4S2

>  <MolWeight> (1,268)
305.15884

>  <Item Name> (1,268)
Dichlorphenamide (Diclofenamide)

>  <Catalog Number> (1,268)
S2177

>  <Synonyms> (1,268)
Diclofenamide

>  <Target> (1,268)
Others

>  <Form> (1,268)
Free Base

>  <URL> (1,268)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

>  <CAS Number> (1,268)
120-97-8

>  <ALogP> (1,268)
0.569

>  <HBA_Count> (1,268)
4

>  <HBD_Count> (1,268)
2

>  <Num_RotatableBonds> (1,268)
2

>  <Name> (1,268)
Dichlorphenamide.cdx

$$$$
Tobramycin.cdx
csChFnd80/05221716292D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    1.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  1  0  0  0
 19 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  6  0  0  0
  5 27  1  6  0  0  0
  7 28  1  6  0  0  0
 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 20 31  1  6  0  0  0
 18 32  1  6  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
2190

>  <Formula> (1,269)
C18H37N5O9

>  <MolWeight> (1,269)
467.51448

>  <Item Name> (1,269)
Tobramycin

>  <Catalog Number> (1,269)
S2514

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Antifection

>  <Form> (1,269)
Free Base

>  <URL> (1,269)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (1,269)
32986-56-4

>  <ALogP> (1,269)
-6.86

>  <HBA_Count> (1,269)
4

>  <HBD_Count> (1,269)
10

>  <Num_RotatableBonds> (1,269)
6

>  <Name> (1,269)
Tobramycin.cdx

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/05221716292D

107115  0  0  0  0  0  0  0  0999 V2000
    1.2082   18.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082   16.6736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   15.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   16.6736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   18.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   18.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   18.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   19.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   13.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   12.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.7761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538   12.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   11.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   14.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   16.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   18.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245   18.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8832   18.8757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9370   18.1757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9370   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288   14.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2997   11.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5121   12.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121   13.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060   14.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   13.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1494   11.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7330   11.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5079    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8832    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8790    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207   19.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245   20.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452   18.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3534   20.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9370   20.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3534   22.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5617   20.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5617   18.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1410   23.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328   22.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1410   24.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3434   21.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   15.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0872   11.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1915    5.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0665    5.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623    5.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4583    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228    8.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583   11.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   10.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2501    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583    4.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    2.2069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  4 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 12 18  1  6  0  0  0
 16 19  1  6  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 41  1  0  0  0  0
 44 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 55  1  0  0  0  0
 60 63  1  0  0  0  0
 59 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 64  1  0  0  0  0
 69 70  1  0  0  0  0
 67 71  1  0  0  0  0
 65 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
  6 77  1  6  0  0  0
 35 78  1  1  0  0  0
 37 79  1  1  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  2  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 84 85  1  0  0  0  0
 83 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 81 89  1  6  0  0  0
 41 90  1  6  0  0  0
 42 91  1  6  0  0  0
 53 92  1  1  0  0  0
 76 57  1  0  0  0  0
 72 93  1  6  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
 76 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 56  2  0  0  0  0
 56 98  1  0  0  0  0
 98 99  2  0  0  0  0
 99100  1  0  0  0  0
100101  2  0  0  0  0
101 97  1  0  0  0  0
 54102  2  0  0  0  0
 99103  1  0  0  0  0
103 23  1  0  0  0  0
100104  1  0  0  0  0
 96105  1  6  0  0  0
 76106  1  1  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
2191

>  <Formula> (1,270)
C66H76Cl3N9O24

>  <MolWeight> (1,270)
1485.71454

>  <Item Name> (1,270)
Vancomycin HCl (Vancocin)

>  <Catalog Number> (1,270)
S2575

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
Antifection

>  <Form> (1,270)
HCl

>  <URL> (1,270)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

>  <CAS Number> (1,270)
1404-93-9

>  <ALogP> (1,270)
-2.544

>  <HBA_Count> (1,270)
14

>  <HBD_Count> (1,270)
18

>  <Num_RotatableBonds> (1,270)
13

>  <Name> (1,270)
Vancomycin hydrochloride.cdx

$$$$
PJ34.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
2192

>  <Formula> (1,271)
C17H17N3O2

>  <MolWeight> (1,271)
295.33578

>  <Item Name> (1,271)
PJ34

>  <Catalog Number> (1,271)
S2886

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
PARP

>  <Form> (1,271)
Free Base

>  <URL> (1,271)
http://www.selleckchem.com/products/pj34.html

>  <CAS Number> (1,271)
344458-15-7

>  <ALogP> (1,271)
1.429

>  <HBA_Count> (1,271)
2

>  <HBD_Count> (1,271)
2

>  <Num_RotatableBonds> (1,271)
3

>  <Name> (1,271)
PJ34.cdx

$$$$
Clevudine.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
2193

>  <Formula> (1,272)
C10H13FN2O5

>  <MolWeight> (1,272)
260.2190232

>  <Item Name> (1,272)
Clevudine (Levovir)

>  <Catalog Number> (1,272)
S3001

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Others

>  <Form> (1,272)
Free Base

>  <URL> (1,272)
http://www.selleckchem.com/products/clevudine-levovir.html

>  <CAS Number> (1,272)
163252-36-6

>  <ALogP> (1,272)
-1.065

>  <HBA_Count> (1,272)
3

>  <HBD_Count> (1,272)
3

>  <Num_RotatableBonds> (1,272)
2

>  <Name> (1,272)
Clevudine.cdx

$$$$
AR-42.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
2194

>  <Formula> (1,273)
C18H20N2O3

>  <MolWeight> (1,273)
312.363

>  <Item Name> (1,273)
AR-42 (HDAC-42)

>  <Catalog Number> (1,273)
S2244

>  <Synonyms> (1,273)
OSU-HDAC42

>  <Target> (1,273)
HDAC

>  <Form> (1,273)
Free Base

>  <URL> (1,273)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

>  <CAS Number> (1,273)
935881-37-1

>  <ALogP> (1,273)
2.834

>  <HBA_Count> (1,273)
2

>  <HBD_Count> (1,273)
2

>  <Num_RotatableBonds> (1,273)
5

>  <Name> (1,273)
AR-42.cdx

$$$$
untitled.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    2.1820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    4.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
2195

>  <Formula> (1,274)
C15H13N3S

>  <MolWeight> (1,274)
267.34882

>  <Item Name> (1,274)
STF-62247

>  <Catalog Number> (1,274)
S1041

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
Others

>  <Form> (1,274)
Free Base

>  <URL> (1,274)
http://www.selleckchem.com/products/STF-62247.html

>  <CAS Number> (1,274)
315702-99-9

>  <ALogP> (1,274)
3.659

>  <HBA_Count> (1,274)
2

>  <HBD_Count> (1,274)
1

>  <Num_RotatableBonds> (1,274)
3

>  <Name> (1,274)
untitled.cdx

$$$$

csChFnd80/05221716292D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -9.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -6.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
2196

>  <Formula> (1,275)
C20H19N5Na2O6

>  <MolWeight> (1,275)
471.3743

>  <Item Name> (1,275)
Pemetrexed

>  <Catalog Number> (1,275)
S1135

>  <Synonyms> (1,275)
LY-231514

>  <Target> (1,275)
DHFR, DNA/RNA Synthesis

>  <Form> (1,275)
Disodium salt

>  <URL> (1,275)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

>  <CAS Number> (1,275)
150399-23-8

>  <ALogP> (1,275)
-1.804

>  <HBA_Count> (1,275)
3

>  <HBD_Count> (1,275)
4

>  <Num_RotatableBonds> (1,275)
9

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/05221716292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,276)
2197

>  <Formula> (1,276)
C9H12ClF2N3O4

>  <MolWeight> (1,276)
299.6590864

>  <Item Name> (1,276)
Gemcitabine HCl (Gemzar)

>  <Catalog Number> (1,276)
S1149

>  <Synonyms> (1,276)
Gemzar

>  <Target> (1,276)
DNA/RNA Synthesis

>  <Form> (1,276)
Hydrochloride

>  <URL> (1,276)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

>  <CAS Number> (1,276)
122111-03-9

>  <ALogP> (1,276)
-1.012

>  <HBA_Count> (1,276)
3

>  <HBD_Count> (1,276)
3

>  <Num_RotatableBonds> (1,276)
2

>  <Name> (1,276)
Gemcitabine hydrochloride.cdx

$$$$
Carboplatin.cdx
csChFnd80/05221716292D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
2198

>  <Formula> (1,277)
C6H12N2O4Pt

>  <MolWeight> (1,277)
371.24848

>  <Item Name> (1,277)
Carboplatin

>  <Catalog Number> (1,277)
S1215

>  <Synonyms> (1,277)
Paraplatin

>  <Target> (1,277)
DNA/RNA Synthesis

>  <Form> (1,277)
Free Base

>  <URL> (1,277)
http://www.selleckchem.com/products/Carboplatin.html

>  <CAS Number> (1,277)
41575-94-4

>  <ALogP> (1,277)
-3

>  <HBA_Count> (1,277)
0

>  <HBD_Count> (1,277)
0

>  <Num_RotatableBonds> (1,277)
2

>  <Name> (1,277)
Carboplatin.cdx

$$$$
S1037.cdx
csChFnd80/05221716292D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,278)
2199

>  <Formula> (1,278)
C25H52NO4P

>  <MolWeight> (1,278)
461.658441

>  <Item Name> (1,278)
Perifosine (KRX-0401)

>  <Catalog Number> (1,278)
S1037

>  <Synonyms> (1,278)
NSC639966

>  <Target> (1,278)
Akt

>  <Form> (1,278)
Free Base

>  <URL> (1,278)
http://www.selleckchem.com/products/Perifosine.html

>  <CAS Number> (1,278)
157716-52-4

>  <ALogP> (1,278)
4.607

>  <HBA_Count> (1,278)
2

>  <HBD_Count> (1,278)
0

>  <Num_RotatableBonds> (1,278)
20

>  <Name> (1,278)
S1037.cdx

$$$$
D-glutamine.cdx
csChFnd80/05221716292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,279)
2200

>  <Formula> (1,279)
C5H10N2O3

>  <MolWeight> (1,279)
146.1445

>  <Item Name> (1,279)
D-glutamine

>  <Catalog Number> (1,279)
S1893

>  <Synonyms> (1,279)
N/A

>  <Target> (1,279)
GluR

>  <Form> (1,279)
Free Base

>  <URL> (1,279)
http://www.selleckchem.com/products/D-glutamine.html

>  <CAS Number> (1,279)
5959-95-5

>  <ALogP> (1,279)
-4.087

>  <HBA_Count> (1,279)
2

>  <HBD_Count> (1,279)
2

>  <Num_RotatableBonds> (1,279)
4

>  <Name> (1,279)
D-glutamine.cdx

$$$$
Danofloxacin mesylate.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,280)
2201

>  <Formula> (1,280)
C20H24FN3O6S

>  <MolWeight> (1,280)
453.4844632

>  <Item Name> (1,280)
Danofloxacin Mesylate

>  <Catalog Number> (1,280)
S3058

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
Antifection

>  <Form> (1,280)
Mesylate

>  <URL> (1,280)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

>  <CAS Number> (1,280)
119478-55-6

>  <ALogP> (1,280)
-1.539

>  <HBA_Count> (1,280)
2

>  <HBD_Count> (1,280)
0

>  <Num_RotatableBonds> (1,280)
3

>  <Name> (1,280)
Danofloxacin mesylate.cdx

$$$$
Pamidronate Disodium.cdx
csChFnd80/05221716292D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,281)
2202

>  <Formula> (1,281)
C3H9NNa2O7P2

>  <MolWeight> (1,281)
279.033122

>  <Item Name> (1,281)
Pamidronate Disodium

>  <Catalog Number> (1,281)
S1311

>  <Synonyms> (1,281)
Aredia

>  <Target> (1,281)
Others

>  <Form> (1,281)
Disodium salt

>  <URL> (1,281)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

>  <CAS Number> (1,281)
57248-88-1

>  <ALogP> (1,281)
-5.016

>  <HBA_Count> (1,281)
0

>  <HBD_Count> (1,281)
1

>  <Num_RotatableBonds> (1,281)
4

>  <Name> (1,281)
Pamidronate Disodium.cdx

$$$$
Gabapentin hcl.cdx
csChFnd80/05221716292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,282)
2203

>  <Formula> (1,282)
C9H18ClNO2

>  <MolWeight> (1,282)
207.69772

>  <Item Name> (1,282)
Gabapentin Hydrochloride

>  <Catalog Number> (1,282)
S1338

>  <Synonyms> (1,282)
Gabarone, Neurontin

>  <Target> (1,282)
GABA Receptor

>  <Form> (1,282)
Hydrochloride

>  <URL> (1,282)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (1,282)
60142-95-2

>  <ALogP> (1,282)
-1.104

>  <HBA_Count> (1,282)
1

>  <HBD_Count> (1,282)
1

>  <Num_RotatableBonds> (1,282)
3

>  <Name> (1,282)
Gabapentin hcl.cdx

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
2204

>  <Formula> (1,283)
C17H22BrNO3

>  <MolWeight> (1,283)
368.26548

>  <Item Name> (1,283)
Galanthamine hydrobromide

>  <Catalog Number> (1,283)
S1339

>  <Synonyms> (1,283)
Reminyl

>  <Target> (1,283)
AChR
mAChRs

>  <Form> (1,283)
Hydrobromide

>  <URL> (1,283)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (1,283)
1953-04-4

>  <ALogP> (1,283)
1.933

>  <HBA_Count> (1,283)
2

>  <HBD_Count> (1,283)
1

>  <Num_RotatableBonds> (1,283)
1

>  <Name> (1,283)
Galanthamine hydrobromide.cdx

$$$$
Dorzolamide HCL.cdx
csChFnd80/05221716292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,284)
2206

>  <Formula> (1,284)
C10H17ClN2O4S3

>  <MolWeight> (1,284)
360.90098

>  <Item Name> (1,284)
Dorzolamide HCL

>  <Catalog Number> (1,284)
S1375

>  <Synonyms> (1,284)
Trusopt, Cosopt

>  <Target> (1,284)
Carbonic Anhydrase

>  <Form> (1,284)
Hydrochloride

>  <URL> (1,284)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (1,284)
130693-82-2

>  <ALogP> (1,284)
0.527

>  <HBA_Count> (1,284)
4

>  <HBD_Count> (1,284)
2

>  <Num_RotatableBonds> (1,284)
3

>  <Name> (1,284)
Dorzolamide HCL.cdx

$$$$
Mizoribine.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,285)
2207

>  <Formula> (1,285)
C9H13N3O6

>  <MolWeight> (1,285)
259.21602

>  <Item Name> (1,285)
Mizoribine (Bredinin)

>  <Catalog Number> (1,285)
S1384

>  <Synonyms> (1,285)
HE 69

>  <Target> (1,285)
DNA/RNA Synthesis

>  <Form> (1,285)
Free Base

>  <URL> (1,285)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (1,285)
50924-49-7

>  <ALogP> (1,285)
-2.409

>  <HBA_Count> (1,285)
3

>  <HBD_Count> (1,285)
5

>  <Num_RotatableBonds> (1,285)
3

>  <Name> (1,285)
Mizoribine.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
2208

>  <Formula> (1,286)
C17H19N3O6

>  <MolWeight> (1,286)
361.34926

>  <Item Name> (1,286)
Varenicline tartrate

>  <Catalog Number> (1,286)
S1440

>  <Synonyms> (1,286)
Chantix, Champix

>  <Target> (1,286)
AChR

>  <Form> (1,286)
Tartrate

>  <URL> (1,286)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (1,286)
375815-87-5

>  <ALogP> (1,286)
-3.33

>  <HBA_Count> (1,286)
4

>  <HBD_Count> (1,286)
3

>  <Num_RotatableBonds> (1,286)
3

>  <Name> (1,286)
Varenicline tartrate.cdx

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/05221716292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
2209

>  <Formula> (1,287)
C23H43N3O5

>  <MolWeight> (1,287)
441.60462

>  <Item Name> (1,287)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (1,287)
S1506

>  <Synonyms> (1,287)
Perindopril, Coversyl

>  <Target> (1,287)
RAAS

>  <Form> (1,287)
t-Butylamine

>  <URL> (1,287)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (1,287)
107133-36-8

>  <ALogP> (1,287)
0.016

>  <HBA_Count> (1,287)
4

>  <HBD_Count> (1,287)
2

>  <Num_RotatableBonds> (1,287)
9

>  <Name> (1,287)
ACEON (perindopril erbumine).cdx

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/05221716292D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,288)
2210

>  <Formula> (1,288)
C19H32N2O4

>  <MolWeight> (1,288)
352.46838

>  <Item Name> (1,288)
Ibuprofen Lysine (NeoProfen)

>  <Catalog Number> (1,288)
S1518

>  <Synonyms> (1,288)
NeoProfen

>  <Target> (1,288)
COX

>  <Form> (1,288)
Lysine

>  <URL> (1,288)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

>  <CAS Number> (1,288)
57469-77-9

>  <ALogP> (1,288)
-2.112

>  <HBA_Count> (1,288)
2

>  <HBD_Count> (1,288)
2

>  <Num_RotatableBonds> (1,288)
9

>  <Name> (1,288)
NEOPROFEN (ibuprofen lysine).cdx

$$$$
P529.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    7.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244    3.6415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5244    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244    4.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
2211

>  <Formula> (1,289)
C24H22O6

>  <MolWeight> (1,289)
406.42788

>  <Item Name> (1,289)
Palomid 529

>  <Catalog Number> (1,289)
S2238

>  <Synonyms> (1,289)
P529

>  <Target> (1,289)
mTOR

>  <Form> (1,289)
Free Base

>  <URL> (1,289)
http://www.selleckchem.com/products/Palomid-529-P529.html

>  <CAS Number> (1,289)
914913-88-5

>  <ALogP> (1,289)
4.257

>  <HBA_Count> (1,289)
5

>  <HBD_Count> (1,289)
1

>  <Num_RotatableBonds> (1,289)
6

>  <Name> (1,289)
P529.cdx

$$$$

csChFnd80/05221716292D

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.0095    7.0737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    8.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   12.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355   13.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   12.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537   11.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   11.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   11.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   12.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   12.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   16.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    5.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    5.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    4.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    5.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 37 42  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 43 44  1  0  0  0  0
 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,290)
2212

>  <Formula> (1,290)
C28H38N12O6S

>  <MolWeight> (1,290)
670.74312

>  <Item Name> (1,290)
Abacavir sulfate

>  <Catalog Number> (1,290)
S3165

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Reverse Transcriptase

>  <Form> (1,290)
Sulfate

>  <URL> (1,290)
http://www.selleckchem.com/products/abacavir-sulfate.html

>  <CAS Number> (1,290)
188062-50-2

>  <ALogP> (1,290)
0.932

>  <HBA_Count> (1,290)
6

>  <HBD_Count> (1,290)
6

>  <Num_RotatableBonds> (1,290)
8

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    3.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    4.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    4.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8629    4.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    3.8333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    6.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4763    6.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    7.7155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1396    7.6708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1784    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 17 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
2213

>  <Formula> (1,291)
C19H20N3NaO6S

>  <MolWeight> (1,291)
441.43337

>  <Item Name> (1,291)
Oxacillin sodium monohydrate

>  <Catalog Number> (1,291)
S2563

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
Antifection

>  <Form> (1,291)
Sodium Salt & hydrate

>  <URL> (1,291)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

>  <CAS Number> (1,291)
7240-38-2

>  <ALogP> (1,291)
-0.046

>  <HBA_Count> (1,291)
4

>  <HBD_Count> (1,291)
1

>  <Num_RotatableBonds> (1,291)
4

>  <Name> (1,291)
Oxacillin sodium monohydrate.cdx

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
2214

>  <Formula> (1,292)
C9H13N3O5

>  <MolWeight> (1,292)
243.21662

>  <Item Name> (1,292)
Cytarabine

>  <Catalog Number> (1,292)
S1648

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Others

>  <Form> (1,292)
Free Base

>  <URL> (1,292)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

>  <CAS Number> (1,292)
147-94-4

>  <ALogP> (1,292)
-2.396

>  <HBA_Count> (1,292)
3

>  <HBD_Count> (1,292)
4

>  <Num_RotatableBonds> (1,292)
2

>  <Name> (1,292)
DEPOCYT (cytarabine).cdx

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.3322    3.9229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1551    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    5.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    5.0555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,293)
2215

>  <Formula> (1,293)
C11H13ClN2S

>  <MolWeight> (1,293)
240.75232

>  <Item Name> (1,293)
(-)-Tetramisole

>  <Catalog Number> (1,293)
S1939

>  <Synonyms> (1,293)
Ergamisol

>  <Target> (1,293)
Immunology & Inflammation related

>  <Form> (1,293)
Hydrochloride

>  <URL> (1,293)
http://www.selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

>  <CAS Number> (1,293)
16595-80-5

>  <ALogP> (1,293)
2.672

>  <HBA_Count> (1,293)
1

>  <HBD_Count> (1,293)
0

>  <Num_RotatableBonds> (1,293)
1

>  <Name> (1,293)
Levamisole Hydrochloride.cdx

$$$$
Metformin hydrochloride.cdx
csChFnd80/05221716292D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,294)
2216

>  <Formula> (1,294)
C4H12ClN5

>  <MolWeight> (1,294)
165.62458

>  <Item Name> (1,294)
Metformin hydrochloride (Glucophage)

>  <Catalog Number> (1,294)
S1950

>  <Synonyms> (1,294)
Glucophage, Riomet, Diabex

>  <Target> (1,294)
Others

>  <Form> (1,294)
Hydrochloride

>  <URL> (1,294)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

>  <CAS Number> (1,294)
1115-70-4

>  <ALogP> (1,294)
-0.36

>  <HBA_Count> (1,294)
0

>  <HBD_Count> (1,294)
2

>  <Num_RotatableBonds> (1,294)
3

>  <Name> (1,294)
Metformin hydrochloride.cdx

$$$$
PF 3716556.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
2217

>  <Formula> (1,295)
C22H26N4O3

>  <MolWeight> (1,295)
394.46684

>  <Item Name> (1,295)
PF 3716556

>  <Catalog Number> (1,295)
S2222

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
ATPase, Proton Pump

>  <Form> (1,295)
Free Base

>  <URL> (1,295)
http://www.selleckchem.com/products/PF-3716556.html

>  <CAS Number> (1,295)
928774-43-0

>  <ALogP> (1,295)
1.499

>  <HBA_Count> (1,295)
3

>  <HBD_Count> (1,295)
2

>  <Num_RotatableBonds> (1,295)
5

>  <Name> (1,295)
PF 3716556.cdx

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/05221716292D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,296)
2218

>  <Formula> (1,296)
C3H6N2O2

>  <MolWeight> (1,296)
102.09194

>  <Item Name> (1,296)
D-Cycloserine

>  <Catalog Number> (1,296)
S1998

>  <Synonyms> (1,296)
Seromycin

>  <Target> (1,296)
Antifection

>  <Form> (1,296)
Free Base

>  <URL> (1,296)
http://www.selleckchem.com/products/D-Cycloserine.html

>  <CAS Number> (1,296)
68-41-7

>  <ALogP> (1,296)
-1.788

>  <HBA_Count> (1,296)
2

>  <HBD_Count> (1,296)
2

>  <Num_RotatableBonds> (1,296)
0

>  <Name> (1,296)
SEROMYCIN (cycloserine).cdx

$$$$
Sodium butyrate.cdx
csChFnd80/05221716292D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,297)
2219

>  <Formula> (1,297)
C4H7NaO2

>  <MolWeight> (1,297)
110.08695

>  <Item Name> (1,297)
Sodium butyrate

>  <Catalog Number> (1,297)
S1999

>  <Synonyms> (1,297)
Butyric acid sodium salt

>  <Target> (1,297)
HDAC

>  <Form> (1,297)
Sodium Salt

>  <URL> (1,297)
http://www.selleckchem.com/products/Sodium-butyrate.html

>  <CAS Number> (1,297)
156-54-7

>  <ALogP> (1,297)
-0.556

>  <HBA_Count> (1,297)
0

>  <HBD_Count> (1,297)
0

>  <Num_RotatableBonds> (1,297)
2

>  <Name> (1,297)
Sodium butyrate.cdx

$$$$
Sodium orthovanadate.cdx
csChFnd80/05221716292D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
2220

>  <Formula> (1,298)
Na3O4V

>  <MolWeight> (1,298)
183.90841

>  <Item Name> (1,298)
Sodium orthovanadate

>  <Catalog Number> (1,298)
S2000

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
ATPase

>  <Form> (1,298)
Sodium Salt

>  <URL> (1,298)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

>  <CAS Number> (1,298)
13721-39-6

>  <ALogP> (1,298)
-3.177

>  <HBA_Count> (1,298)
0

>  <HBD_Count> (1,298)
0

>  <Num_RotatableBonds> (1,298)
0

>  <Name> (1,298)
Sodium orthovanadate.cdx

$$$$
Taurine.cdx
csChFnd80/05221716292D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,299)
2221

>  <Formula> (1,299)
C2H7NO3S

>  <MolWeight> (1,299)
125.14688

>  <Item Name> (1,299)
Taurine

>  <Catalog Number> (1,299)
S2008

>  <Synonyms> (1,299)
2-Aminoethanesulfonic acid

>  <Target> (1,299)
Others

>  <Form> (1,299)
Free Base

>  <URL> (1,299)
http://www.selleckchem.com/products/Taurine.html

>  <CAS Number> (1,299)
107-35-7

>  <ALogP> (1,299)
-1.243

>  <HBA_Count> (1,299)
0

>  <HBD_Count> (1,299)
1

>  <Num_RotatableBonds> (1,299)
2

>  <Name> (1,299)
Taurine.cdx

$$$$
Tanshinone I.cdx
csChFnd80/05221716292D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,300)
2222

>  <Formula> (1,300)
C18H12O3

>  <MolWeight> (1,300)
276.28608

>  <Item Name> (1,300)
Tanshinone I

>  <Catalog Number> (1,300)
S2364

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
Others

>  <Form> (1,300)
Free Base

>  <URL> (1,300)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (1,300)
568-73-0

>  <ALogP> (1,300)
4.084

>  <HBA_Count> (1,300)
3

>  <HBD_Count> (1,300)
0

>  <Num_RotatableBonds> (1,300)
0

>  <Name> (1,300)
Tanshinone I.cdx

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/05221716292D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,301)
2223

>  <Formula> (1,301)
C32H45BrN2O8

>  <MolWeight> (1,301)
665.6123

>  <Item Name> (1,301)
Lappaconite Hydrobromide

>  <Catalog Number> (1,301)
S2387

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
Others

>  <Form> (1,301)
Hydrobromide

>  <URL> (1,301)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

>  <CAS Number> (1,301)
97792-45-5

>  <ALogP> (1,301)
0.52

>  <HBA_Count> (1,301)
6

>  <HBD_Count> (1,301)
1

>  <Num_RotatableBonds> (1,301)
8

>  <Name> (1,301)
Lappaconite Hydrobromide.cdx

$$$$
Fudosteine.cdx
csChFnd80/05221716292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
2224

>  <Formula> (1,302)
C6H13NO3S

>  <MolWeight> (1,302)
179.23732

>  <Item Name> (1,302)
Fudosteine

>  <Catalog Number> (1,302)
S2129

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
Others

>  <Form> (1,302)
Free Base

>  <URL> (1,302)
http://www.selleckchem.com/products/Fudosteine.html

>  <CAS Number> (1,302)
13189-98-5

>  <ALogP> (1,302)
-3.373

>  <HBA_Count> (1,302)
1

>  <HBD_Count> (1,302)
2

>  <Num_RotatableBonds> (1,302)
6

>  <Name> (1,302)
Fudosteine.cdx

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/05221716292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,303)
2225

>  <Formula> (1,303)
C9H17NO2

>  <MolWeight> (1,303)
171.23678

>  <Item Name> (1,303)
Gabapentin (Neurontin)

>  <Catalog Number> (1,303)
S2133

>  <Synonyms> (1,303)
Fanatrex, Gabarone, Neurontin

>  <Target> (1,303)
GABA Receptor

>  <Form> (1,303)
Free Base

>  <URL> (1,303)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

>  <CAS Number> (1,303)
60142-96-3

>  <ALogP> (1,303)
-1.486

>  <HBA_Count> (1,303)
1

>  <HBD_Count> (1,303)
1

>  <Num_RotatableBonds> (1,303)
3

>  <Name> (1,303)
NEURONTIN (gabapentin).cdx

$$$$
Creatinine.cdx
csChFnd80/05221716292D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
2226

>  <Formula> (1,304)
C4H7N3O

>  <MolWeight> (1,304)
113.11788

>  <Item Name> (1,304)
Creatinine

>  <Catalog Number> (1,304)
S3102

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
Others

>  <Form> (1,304)
Free Base

>  <URL> (1,304)
http://www.selleckchem.com/products/creatinine.html

>  <CAS Number> (1,304)
60-27-5

>  <ALogP> (1,304)
-0.9

>  <HBA_Count> (1,304)
1

>  <HBD_Count> (1,304)
1

>  <Num_RotatableBonds> (1,304)
0

>  <Name> (1,304)
Creatinine.cdx

$$$$
Neratinib.cdx
csChFnd80/05221716292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 11 40  3  0  0  0  0
M  END
>  <Mol_ID> (1,305)
2227

>  <Formula> (1,305)
C30H29ClN6O3

>  <MolWeight> (1,305)
557.04266

>  <Item Name> (1,305)
Neratinib (HKI-272)

>  <Catalog Number> (1,305)
S2150

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
HER2, EGFR

>  <Form> (1,305)
Free Base

>  <URL> (1,305)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

>  <CAS Number> (1,305)
698387-09-6

>  <ALogP> (1,305)
4.881

>  <HBA_Count> (1,305)
5

>  <HBD_Count> (1,305)
2

>  <Num_RotatableBonds> (1,305)
11

>  <Name> (1,305)
Neratinib.cdx

$$$$
Daphnetin.cdx
csChFnd80/05221716292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,306)
2228

>  <Formula> (1,306)
C9H6O4

>  <MolWeight> (1,306)
178.14154

>  <Item Name> (1,306)
Daphnetin

>  <Catalog Number> (1,306)
S2554

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
DNA/RNA Synthesis

>  <Form> (1,306)
Free Base

>  <URL> (1,306)
http://www.selleckchem.com/products/Daphnetin.html

>  <CAS Number> (1,306)
486-35-1

>  <ALogP> (1,306)
1.415

>  <HBA_Count> (1,306)
2

>  <HBD_Count> (1,306)
2

>  <Num_RotatableBonds> (1,306)
0

>  <Name> (1,306)
Daphnetin.cdx

$$$$
SB743921.cdx
csChFnd80/05221716292D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6468    4.4649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 11  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,307)
2229

>  <Formula> (1,307)
C31H34Cl2N2O3

>  <MolWeight> (1,307)
553.51926

>  <Item Name> (1,307)
SB 743921HCl

>  <Catalog Number> (1,307)
S2182

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Kinesin

>  <Form> (1,307)
Hydrochloride

>  <URL> (1,307)
http://www.selleckchem.com/products/SB-743921.html

>  <CAS Number> (1,307)
940929-33-9

>  <ALogP> (1,307)
6.536

>  <HBA_Count> (1,307)
3

>  <HBD_Count> (1,307)
1

>  <Num_RotatableBonds> (1,307)
9

>  <Name> (1,307)
SB743921.cdx

$$$$
dihydroartemisinin.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
2230

>  <Formula> (1,308)
C15H24O5

>  <MolWeight> (1,308)
284.34806

>  <Item Name> (1,308)
Dihydroartemisinin (DHA)

>  <Catalog Number> (1,308)
S2290

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Others

>  <Form> (1,308)
Free Base

>  <URL> (1,308)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

>  <CAS Number> (1,308)
71939-50-9

>  <ALogP> (1,308)
1.621

>  <HBA_Count> (1,308)
4

>  <HBD_Count> (1,308)
0

>  <Num_RotatableBonds> (1,308)
0

>  <Name> (1,308)
dihydroartemisinin.cdx

$$$$
Glycyrrhizic acid.cdx
csChFnd80/05221716292D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (1,309)
2231

>  <Formula> (1,309)
C42H62O16

>  <MolWeight> (1,309)
822.93208

>  <Item Name> (1,309)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Catalog Number> (1,309)
S2302

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Others

>  <Form> (1,309)
Free Base

>  <URL> (1,309)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

>  <CAS Number> (1,309)
1405-86-3

>  <ALogP> (1,309)
2.417

>  <HBA_Count> (1,309)
8

>  <HBD_Count> (1,309)
5

>  <Num_RotatableBonds> (1,309)
7

>  <Name> (1,309)
Glycyrrhizic acid.cdx

$$$$
Limonin.cdx
csChFnd80/05221716292D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8962    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    5.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    9.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
2232

>  <Formula> (1,310)
C26H30O8

>  <MolWeight> (1,310)
470.5116

>  <Item Name> (1,310)
Limonin

>  <Catalog Number> (1,310)
S2319

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Others

>  <Form> (1,310)
Free Base

>  <URL> (1,310)
http://www.selleckchem.com/products/Limonin.html

>  <CAS Number> (1,310)
1180-71-8

>  <ALogP> (1,310)
1.447

>  <HBA_Count> (1,310)
8

>  <HBD_Count> (1,310)
0

>  <Num_RotatableBonds> (1,310)
1

>  <Name> (1,310)
Limonin.cdx

$$$$
Oridonin.cdx
csChFnd80/05221716292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,311)
2233

>  <Formula> (1,311)
C20H28O6

>  <MolWeight> (1,311)
364.43272

>  <Item Name> (1,311)
Oridonin (Isodonol)

>  <Catalog Number> (1,311)
S2335

>  <Synonyms> (1,311)
Isodonol

>  <Target> (1,311)
Others

>  <Form> (1,311)
Free Base

>  <URL> (1,311)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (1,311)
28957-04-2

>  <ALogP> (1,311)
0.2

>  <HBA_Count> (1,311)
2

>  <HBD_Count> (1,311)
3

>  <Num_RotatableBonds> (1,311)
0

>  <Name> (1,311)
Oridonin.cdx

$$$$
Dihydromyricetin.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
2234

>  <Formula> (1,312)
C15H12O8

>  <MolWeight> (1,312)
320.25098

>  <Item Name> (1,312)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (1,312)
S2399

>  <Synonyms> (1,312)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (1,312)
Others

>  <Form> (1,312)
Free Base

>  <URL> (1,312)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (1,312)
27200-12-0

>  <ALogP> (1,312)
1.237

>  <HBA_Count> (1,312)
2

>  <HBD_Count> (1,312)
6

>  <Num_RotatableBonds> (1,312)
1

>  <Name> (1,312)
Dihydromyricetin.cdx

$$$$
Sophocarpine.cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,313)
2235

>  <Formula> (1,313)
C15H22N2O

>  <MolWeight> (1,313)
246.34798

>  <Item Name> (1,313)
Sophocarpine

>  <Catalog Number> (1,313)
S2405

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
Others

>  <Form> (1,313)
Free Base

>  <URL> (1,313)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (1,313)
6483-15-4

>  <ALogP> (1,313)
1.394

>  <HBA_Count> (1,313)
1

>  <HBD_Count> (1,313)
0

>  <Num_RotatableBonds> (1,313)
0

>  <Name> (1,313)
Sophocarpine.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
2236

>  <Formula> (1,314)
C24H30ClNO3

>  <MolWeight> (1,314)
415.9529

>  <Item Name> (1,314)
Donepezil HCl (Aricept)

>  <Catalog Number> (1,314)
S2462

>  <Synonyms> (1,314)
N/A

>  <Target> (1,314)
AChR

>  <Form> (1,314)
Hydrochloride

>  <URL> (1,314)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (1,314)
120011-70-3

>  <ALogP> (1,314)
4.951

>  <HBA_Count> (1,314)
3

>  <HBD_Count> (1,314)
0

>  <Num_RotatableBonds> (1,314)
6

>  <Name> (1,314)
Donepezil HCl.cdx

$$$$
Neostigmine bromide.cdx
csChFnd80/05221716292D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,315)
2237

>  <Formula> (1,315)
C12H19BrN2O2

>  <MolWeight> (1,315)
303.19546

>  <Item Name> (1,315)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (1,315)
S2490

>  <Synonyms> (1,315)
Prostigmin, Vagostigmin

>  <Target> (1,315)
AChR

>  <Form> (1,315)
Bromide

>  <URL> (1,315)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (1,315)
114-80-7

>  <ALogP> (1,315)
-1.907

>  <HBA_Count> (1,315)
2

>  <HBD_Count> (1,315)
0

>  <Num_RotatableBonds> (1,315)
3

>  <Name> (1,315)
Neostigmine bromide.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/05221716292D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
2238

>  <Formula> (1,316)
C13H23NO7S

>  <MolWeight> (1,316)
337.38922

>  <Item Name> (1,316)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (1,316)
S2507

>  <Synonyms> (1,316)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,316)
Adrenergic Receptor

>  <Form> (1,316)
Sulfate

>  <URL> (1,316)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (1,316)
51022-70-9

>  <ALogP> (1,316)
0.334

>  <HBA_Count> (1,316)
0

>  <HBD_Count> (1,316)
4

>  <Num_RotatableBonds> (1,316)
5

>  <Name> (1,316)
Salbutamol sulfate.cdx

$$$$
Sulfadoxine.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
2239

>  <Formula> (1,317)
C12H14N4O4S

>  <MolWeight> (1,317)
310.32896

>  <Item Name> (1,317)
Sulfadoxine (Sulphadoxine)

>  <Catalog Number> (1,317)
S2511

>  <Synonyms> (1,317)
Sulphadoxine

>  <Target> (1,317)
Antifection

>  <Form> (1,317)
Free Base

>  <URL> (1,317)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

>  <CAS Number> (1,317)
2447-57-6

>  <ALogP> (1,317)
0.837

>  <HBA_Count> (1,317)
6

>  <HBD_Count> (1,317)
2

>  <Num_RotatableBonds> (1,317)
5

>  <Name> (1,317)
Sulfadoxine.cdx

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/05221716292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,318)
2240

>  <Formula> (1,318)
C5H10N2O3

>  <MolWeight> (1,318)
146.1445

>  <Item Name> (1,318)
L-Glutamine

>  <Catalog Number> (1,318)
S1749

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
Others

>  <Form> (1,318)
Free Base

>  <URL> (1,318)
http://www.selleckchem.com/products/Glutamine.html

>  <CAS Number> (1,318)
56-85-9

>  <ALogP> (1,318)
-4.087

>  <HBA_Count> (1,318)
2

>  <HBD_Count> (1,318)
2

>  <Num_RotatableBonds> (1,318)
4

>  <Name> (1,318)
NUTRESTORE (glutamine).cdx

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4184    4.9097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
2241

>  <Formula> (1,319)
C17H20ClF2N3O3

>  <MolWeight> (1,319)
387.8088064

>  <Item Name> (1,319)
Lomefloxacin hydrochloride (Maxaquin)

>  <Catalog Number> (1,319)
S2539

>  <Synonyms> (1,319)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,319)
Antifection

>  <Form> (1,319)
Hydrochloride

>  <URL> (1,319)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

>  <CAS Number> (1,319)
98079-52-8

>  <ALogP> (1,319)
-0.446

>  <HBA_Count> (1,319)
2

>  <HBD_Count> (1,319)
1

>  <Num_RotatableBonds> (1,319)
3

>  <Name> (1,319)
Lomefloxacin hydrochloride.cdx

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    2.7854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
2242

>  <Formula> (1,320)
C8H9ClN4

>  <MolWeight> (1,320)
196.63686

>  <Item Name> (1,320)
Hydralazine hydrochloride

>  <Catalog Number> (1,320)
S2562

>  <Synonyms> (1,320)
Apresoline

>  <Target> (1,320)
Others

>  <Form> (1,320)
Hydrochloride

>  <URL> (1,320)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

>  <CAS Number> (1,320)
304-20-1

>  <ALogP> (1,320)
0.798

>  <HBA_Count> (1,320)
2

>  <HBD_Count> (1,320)
2

>  <Num_RotatableBonds> (1,320)
0

>  <Name> (1,320)
Hydralazine hydrochloride.cdx

$$$$
BMS806.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    4.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    5.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    2.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    5.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3850    6.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    7.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    7.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    6.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4778    7.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8778    7.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8778    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4778    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
2243

>  <Formula> (1,321)
C22H22N4O4

>  <MolWeight> (1,321)
406.43448

>  <Item Name> (1,321)
BMS-806 (BMS 378806)

>  <Catalog Number> (1,321)
S2632

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
gp120/CD4

>  <Form> (1,321)
Free Base

>  <URL> (1,321)
http://www.selleckchem.com/products/bms806.html

>  <CAS Number> (1,321)
357263-13-9

>  <ALogP> (1,321)
1.714

>  <HBA_Count> (1,321)
5

>  <HBD_Count> (1,321)
1

>  <Num_RotatableBonds> (1,321)
4

>  <Name> (1,321)
BMS806.cdx

$$$$
CAY10505.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6322    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9322    2.3810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0197    1.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  4  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,322)
2244

>  <Formula> (1,322)
C14H8FNO3S

>  <MolWeight> (1,322)
289.2816232

>  <Item Name> (1,322)
CAY10505

>  <Catalog Number> (1,322)
S2682

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
PI3K

>  <Form> (1,322)
Free Base

>  <URL> (1,322)
http://www.selleckchem.com/products/cay10505.html

>  <CAS Number> (1,322)
1218777-13-9

>  <ALogP> (1,322)
3.352

>  <HBA_Count> (1,322)
3

>  <HBD_Count> (1,322)
1

>  <Num_RotatableBonds> (1,322)
2

>  <Name> (1,322)
CAY10505.cdx

$$$$
LY2608204.cdx
csChFnd80/05221716292D

 37 42  0  0  0  0  0  0  0  0999 V2000
    3.8207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.9124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    3.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    4.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1538    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    8.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    8.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    5.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    4.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    1.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927    2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572    3.3146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1707    1.8490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0487    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4267    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3046    3.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7027    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2044    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1164    5.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9423    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  7 12  2  0  0  0  0
 13  5  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 13 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
2245

>  <Formula> (1,323)
C28H37N3O3S3

>  <MolWeight> (1,323)
559.80668

>  <Item Name> (1,323)
LY2608204

>  <Catalog Number> (1,323)
S2155

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Others

>  <Form> (1,323)
Free Base

>  <URL> (1,323)
http://www.selleckchem.com/products/ly2608204.html

>  <CAS Number> (1,323)
1234703-40-2

>  <ALogP> (1,323)
5.393

>  <HBA_Count> (1,323)
4

>  <HBD_Count> (1,323)
1

>  <Num_RotatableBonds> (1,323)
10

>  <Name> (1,323)
LY2608204.cdx

$$$$
Neomycin sulfate.cdx
csChFnd80/05221716292D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.9639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    9.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   11.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.7639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    7.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5413    5.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413    5.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6413    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9413    7.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4462    6.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    8.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    8.9621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8618    7.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    8.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1933    9.6621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8618   10.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4307   11.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220   10.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1761    6.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5965    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5965    8.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    7.8147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    8.5147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   10.6147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   12.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296    7.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    6.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296   10.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0172    5.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  6  0  0  0
 17 21  1  1  0  0  0
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 35 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
2246

>  <Formula> (1,324)
C23H48N6O17S

>  <MolWeight> (1,324)
712.72222

>  <Item Name> (1,324)
Neomycin sulfate

>  <Catalog Number> (1,324)
S2568

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
Antifection

>  <Form> (1,324)
Sulfate

>  <URL> (1,324)
http://www.selleckchem.com/products/Neomycin-sulfate.html

>  <CAS Number> (1,324)
1405-10-3

>  <ALogP> (1,324)
-9.566

>  <HBA_Count> (1,324)
6

>  <HBD_Count> (1,324)
13

>  <Num_RotatableBonds> (1,324)
9

>  <Name> (1,324)
Neomycin sulfate.cdx

$$$$
GSK1070916.cdx
csChFnd80/05221716292D

 38 42  0  0  0  0  0  0  0  0999 V2000
    8.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8093    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    3.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    5.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,325)
2247

>  <Formula> (1,325)
C30H33N7O

>  <MolWeight> (1,325)
507.62932

>  <Item Name> (1,325)
GSK1070916

>  <Catalog Number> (1,325)
S2740

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
Aurora Kinase

>  <Form> (1,325)
Free Base

>  <URL> (1,325)
http://www.selleckchem.com/products/gsk1070916.html

>  <CAS Number> (1,325)
942918-07-2

>  <ALogP> (1,325)
4.841

>  <HBA_Count> (1,325)
3

>  <HBD_Count> (1,325)
2

>  <Num_RotatableBonds> (1,325)
7

>  <Name> (1,325)
GSK1070916.cdx

$$$$
Calcium levofolinate.cdx
csChFnd80/05221716292D

 35 36  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    7.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,326)
2248

>  <Formula> (1,326)
C20H21CaN7O7

>  <MolWeight> (1,326)
511.50144

>  <Item Name> (1,326)
Calcium levofolinate (Calcium Folinate)

>  <Catalog Number> (1,326)
S2588

>  <Synonyms> (1,326)
N/A

>  <Form> (1,326)
Calcium salt

>  <URL> (1,326)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (1,326)
80433-71-2

>  <ALogP> (1,326)
-4.561

>  <HBA_Count> (1,326)
4

>  <HBD_Count> (1,326)
5

>  <Num_RotatableBonds> (1,326)
9

>  <Name> (1,326)
Calcium levofolinate.cdx

$$$$
ADONITOL.cdx
csChFnd80/05221716292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,327)
2249

>  <Formula> (1,327)
C5H12O5

>  <MolWeight> (1,327)
152.14578

>  <Item Name> (1,327)
Ribitol (Adonitol)

>  <Catalog Number> (1,327)
S2612

>  <Synonyms> (1,327)
Adonite
)

>  <Target> (1,327)
Antifection

>  <Form> (1,327)
Free Base

>  <URL> (1,327)
http://www.selleckchem.com/products/ribitol-adonitol.html

>  <CAS Number> (1,327)
488-81-3

>  <ALogP> (1,327)
-2.43

>  <HBA_Count> (1,327)
0

>  <HBD_Count> (1,327)
5

>  <Num_RotatableBonds> (1,327)
4

>  <Name> (1,327)
ADONITOL.cdx

$$$$
ATP disodium salt.cdx
csChFnd80/05221716292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,328)
2250

>  <Formula> (1,328)
C10H14N5Na2O13P3

>  <MolWeight> (1,328)
551.144683

>  <Item Name> (1,328)
ATP (Adenosine-Triphosphate)

>  <Catalog Number> (1,328)
S1985

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
Others

>  <Form> (1,328)
Disodium Salt

>  <URL> (1,328)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

>  <CAS Number> (1,328)
987-65-5

>  <ALogP> (1,328)
-5.474

>  <HBA_Count> (1,328)
7

>  <HBD_Count> (1,328)
3

>  <Num_RotatableBonds> (1,328)
8

>  <Name> (1,328)
ATP disodium salt.cdx

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/05221716292D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,329)
2251

>  <Formula> (1,329)
C12H20ClN3O

>  <MolWeight> (1,329)
257.7597

>  <Item Name> (1,329)
Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (1,329)
S1995

>  <Synonyms> (1,329)
N/A

>  <Target> (1,329)
DNA/RNA

>  <Form> (1,329)
Hydrochloride

>  <URL> (1,329)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (1,329)
366-70-1

>  <ALogP> (1,329)
1.12

>  <HBA_Count> (1,329)
1

>  <HBD_Count> (1,329)
3

>  <Num_RotatableBonds> (1,329)
5

>  <Name> (1,329)
Procarbazine Hydrochloride.cdx

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,330)
2252

>  <Formula> (1,330)
C11H11N3O2S

>  <MolWeight> (1,330)
249.28894

>  <Item Name> (1,330)
Sulfapyridine (Dagenan)

>  <Catalog Number> (1,330)
S1617

>  <Synonyms> (1,330)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,330)
Antifection

>  <Form> (1,330)
Free Base

>  <URL> (1,330)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (1,330)
144-83-2

>  <ALogP> (1,330)
0.959

>  <HBA_Count> (1,330)
3

>  <HBD_Count> (1,330)
2

>  <Num_RotatableBonds> (1,330)
3

>  <Name> (1,330)
SULFAPYRIDINE (sulfapyridine).cdx

$$$$
RGD peptide.cdx
csChFnd80/05221716292D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    3.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,331)
2253

>  <Formula> (1,331)
C12H22N6O6

>  <MolWeight> (1,331)
346.33968

>  <Item Name> (1,331)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (1,331)
S8008

>  <Synonyms> (1,331)
Arginine-Glycine-Aspartic Acid

>  <Target> (1,331)
Integrase

>  <Form> (1,331)
Free Base

>  <URL> (1,331)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (1,331)
99896-85-2

>  <ALogP> (1,331)
-5.846

>  <HBA_Count> (1,331)
4

>  <HBD_Count> (1,331)
5

>  <Num_RotatableBonds> (1,331)
12

>  <Name> (1,331)
RGD peptide.cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
2254

>  <Formula> (1,332)
C11H15N5O4

>  <MolWeight> (1,332)
281.2679

>  <Item Name> (1,332)
N6-methyladenosine (m6A)

>  <Catalog Number> (1,332)
S3190

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
Others

>  <Form> (1,332)
Free Base

>  <URL> (1,332)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (1,332)
1867-73-8

>  <ALogP> (1,332)
-1.326

>  <HBA_Count> (1,332)
4

>  <HBD_Count> (1,332)
4

>  <Num_RotatableBonds> (1,332)
3

>  <Name> (1,332)
N6-methyladenosine.cdx

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 10 29  1  6  0  0  0
 15 30  1  6  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 19 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
2255

>  <Formula> (1,333)
C22H25ClN2O8

>  <MolWeight> (1,333)
480.8955

>  <Item Name> (1,333)
Doxycycline HCl

>  <Catalog Number> (1,333)
S4005

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
Others

>  <Form> (1,333)
hydrochloride

>  <URL> (1,333)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (1,333)
10592-13-9

>  <ALogP> (1,333)
-0.369

>  <HBA_Count> (1,333)
3

>  <HBD_Count> (1,333)
5

>  <Num_RotatableBonds> (1,333)
2

>  <Name> (1,333)
Doxycycline Hydrochloride.cdx

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/05221716292D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
2257

>  <Formula> (1,334)
FNa2O3P

>  <MolWeight> (1,334)
143.9499042

>  <Item Name> (1,334)
Sodium Monofluorophosphate

>  <Catalog Number> (1,334)
S4013

>  <Synonyms> (1,334)
Sodium Fluorophosphate

>  <Target> (1,334)
phosphatase
Others

>  <Form> (1,334)
Disodium salt

>  <URL> (1,334)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

>  <CAS Number> (1,334)
10163-15-2

>  <ALogP> (1,334)
-2.357

>  <HBA_Count> (1,334)
0

>  <HBD_Count> (1,334)
0

>  <Num_RotatableBonds> (1,334)
0

>  <Name> (1,334)
Sodium Fluorophosphate.cdx

$$$$
netilmicin sulfate.cdx
csChFnd80/05221716292D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   18.9312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1468   18.1823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3897   18.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4440   20.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2553   20.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6825   20.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   16.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   18.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   22.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   18.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   19.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   18.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   20.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8140   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014   17.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   18.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985   20.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   20.8023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9473   16.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   15.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654   22.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   16.1307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6663   16.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   16.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   14.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5568   14.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7998   14.7269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9842   13.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   12.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   13.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3112   21.0912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0112   19.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6112   22.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5236   21.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0988   20.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8234   16.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5234   15.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1234   17.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0358   17.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6110   15.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9698   11.5790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6697   10.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2698   12.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1822   12.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7573   10.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9698    7.2619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6697    6.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2698    8.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1822    7.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7573    6.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1161    2.5790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8161    1.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4161    3.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3285    3.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9037    1.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    8.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    7.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2932    6.2555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5360    6.9104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5903    8.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4017    9.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8289    8.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391    4.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    6.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   10.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    6.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    8.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9603    6.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1477    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3906    6.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4449    8.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562    8.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0936    4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117   10.2744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    4.2039    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8126    4.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    2.8943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7032    2.1453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9461    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1305    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    1.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  3  8  1  1  0  0  0
  4  9  1  6  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14  7  1  6  0  0  0
 19 22  1  6  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  6  0  0  0
 27 30  1  1  0  0  0
 26 31  1  1  0  0  0
 26 32  1  6  0  0  0
 30 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  2  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  1  0  0  0
 61 66  1  1  0  0  0
 62 67  1  6  0  0  0
 64 68  1  6  0  0  0
 60 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 72  1  0  0  0  0
 74 78  1  0  0  0  0
 78 79  1  0  0  0  0
 72 65  1  6  0  0  0
 77 80  1  6  0  0  0
 66 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 81  1  0  0  0  0
 86 87  1  6  0  0  0
 85 88  1  1  0  0  0
 84 89  1  1  0  0  0
 84 90  1  6  0  0  0
 88 91  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
2259

>  <Formula> (1,335)
C42H92N10O34S5

>  <MolWeight> (1,335)
1441.55148

>  <Item Name> (1,335)
Netilmicin Sulfate

>  <Catalog Number> (1,335)
S4052

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
Antifection

>  <Form> (1,335)
Sulfate

>  <URL> (1,335)
http://www.selleckchem.com/products/netilmicin-sulfate.html

>  <CAS Number> (1,335)
7664-93-9

>  <ALogP> (1,335)
-10.844

>  <HBA_Count> (1,335)
8

>  <HBD_Count> (1,335)
14

>  <Num_RotatableBonds> (1,335)
16

>  <Name> (1,335)
netilmicin sulfate.cdx

$$$$
Pirarubicin.cdx
csChFnd80/05221716292D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (1,336)
2261

>  <Formula> (1,336)
C32H37NO12

>  <MolWeight> (1,336)
627.63568

>  <Item Name> (1,336)
Pirarubicin

>  <Catalog Number> (1,336)
S1393

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
Topoisomerase

>  <Form> (1,336)
Free Base

>  <URL> (1,336)
http://www.selleckchem.com/products/Pirarubicin.html

>  <CAS Number> (1,336)
72496-41-4

>  <ALogP> (1,336)
1.091

>  <HBA_Count> (1,336)
8

>  <HBD_Count> (1,336)
4

>  <Num_RotatableBonds> (1,336)
7

>  <Name> (1,336)
Pirarubicin.cdx

$$$$
Mildronate.cdx
csChFnd80/05221716292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1623    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
2262

>  <Formula> (1,337)
C6H15N2O2+

>  <MolWeight> (1,337)
147.1955

>  <Item Name> (1,337)
Mildronate

>  <Catalog Number> (1,337)
S4130

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Hydroxylase

>  <Form> (1,337)
Free Base

>  <URL> (1,337)
https://www.selleckchem.com/products/mildronate.html

>  <CAS Number> (1,337)
76144-81-5

>  <ALogP> (1,337)
-1.797

>  <HBA_Count> (1,337)
1

>  <HBD_Count> (1,337)
1

>  <Num_RotatableBonds> (1,337)
4

>  <Name> (1,337)
Mildronate.cdx

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/05221716292D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,338)
2263

>  <Formula> (1,338)
C14H34Cl2N2O6

>  <MolWeight> (1,338)
397.33556

>  <Item Name> (1,338)
Succinylcholine Chloride Dihydrate

>  <Catalog Number> (1,338)
S4121

>  <Synonyms> (1,338)
Suxamethonium Chloride Dihydrate

>  <Target> (1,338)
AChR

>  <Form> (1,338)
Chloride dihydrate

>  <URL> (1,338)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.ht

>  <CAS Number> (1,338)
6101-15-1

>  <ALogP> (1,338)
-8.102

>  <HBA_Count> (1,338)
4

>  <HBD_Count> (1,338)
0

>  <Num_RotatableBonds> (1,338)
11

>  <Name> (1,338)
Succinylcholine Chloride Dihydrate.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/05221716292D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,339)
2264

>  <Formula> (1,339)
C24H40N2O10S

>  <MolWeight> (1,339)
548.6468

>  <Item Name> (1,339)
Terbutaline Sulfate

>  <Catalog Number> (1,339)
S4127

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
Adrenergic Receptor

>  <Form> (1,339)
Sulfate

>  <URL> (1,339)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (1,339)
23031-32-5

>  <ALogP> (1,339)
2.001

>  <HBA_Count> (1,339)
0

>  <HBD_Count> (1,339)
8

>  <Num_RotatableBonds> (1,339)
8

>  <Name> (1,339)
Terbutaline sulfate.cdx

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5082    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    3.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    5.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    9.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,340)
2265

>  <Formula> (1,340)
C20H28N4O4

>  <MolWeight> (1,340)
388.46072

>  <Item Name> (1,340)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (1,340)
S7157

>  <Synonyms> (1,340)
Galardin, Ilomastat

>  <Target> (1,340)
MMP

>  <Form> (1,340)
Free Base

>  <URL> (1,340)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (1,340)
142880-36-2

>  <ALogP> (1,340)
1.624

>  <HBA_Count> (1,340)
3

>  <HBD_Count> (1,340)
4

>  <Num_RotatableBonds> (1,340)
9

>  <Name> (1,340)
GM6001 (galardin, ilomastat).cdx

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/05221716292D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.3983    3.7707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983    4.9832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7983    3.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860    4.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3983    6.1957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4983    4.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4983    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    4.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    6.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983    4.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983    2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    1.3459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3305    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3772    6.2987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    2.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7772    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    4.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4772    7.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4772    5.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    2.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    6.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8772    7.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7772    8.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8772    5.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.3077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    7.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5772    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5772    3.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9772    6.2987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2925    0.3646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.1363    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.8863    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 29 34  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
A   39
3.5H2O
M  END
>  <Mol_ID> (1,341)
2266

>  <Formula> (1,341)
C18H16N8Na2O7RS3

>  <MolWeight> (1,341)
598.54358

>  <Item Name> (1,341)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (1,341)
S4158

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Antifection

>  <Form> (1,341)
Free Base

>  <URL> (1,341)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

>  <CAS Number> (1,341)
104376-79-6

>  <ALogP> (1,341)
-1.716

>  <HBA_Count> (1,341)
8

>  <HBD_Count> (1,341)
2

>  <Num_RotatableBonds> (1,341)
8

>  <Name> (1,341)
Ceftriaxone sodium trihydrate.cdx

$$$$
Chloroquine phosphate.cdx
csChFnd80/05221716292D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,342)
2267

>  <Formula> (1,342)
C18H32ClN3O8P2

>  <MolWeight> (1,342)
515.862502

>  <Item Name> (1,342)
Chloroquine Phosphate

>  <Catalog Number> (1,342)
S4157

>  <Synonyms> (1,342)
N/A

>  <Target> (1,342)
Others

>  <Form> (1,342)
Diphosphate

>  <URL> (1,342)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (1,342)
50-63-5

>  <ALogP> (1,342)
3.408

>  <HBA_Count> (1,342)
1

>  <HBD_Count> (1,342)
1

>  <Num_RotatableBonds> (1,342)
8

>  <Name> (1,342)
Chloroquine phosphate.cdx

$$$$
Eprazinone 2HCl.cdx
csChFnd80/05221716292D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0375   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,343)
2268

>  <Formula> (1,343)
C24H34Cl2N2O2

>  <MolWeight> (1,343)
453.44496

>  <Item Name> (1,343)
Eprazinone 2HCl

>  <Catalog Number> (1,343)
S4137

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
Free Base

>  <Form> (1,343)
Dihydrochloride

>  <URL> (1,343)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (1,343)
10402-53-6

>  <ALogP> (1,343)
4.838

>  <HBA_Count> (1,343)
2

>  <HBD_Count> (1,343)
0

>  <Num_RotatableBonds> (1,343)
9

>  <Name> (1,343)
Eprazinone 2HCl.cdx

$$$$
Sodium gluconate.cdx
csChFnd80/05221716292D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.3617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
2269

>  <Formula> (1,344)
C6H11NaO7

>  <MolWeight> (1,344)
218.13711

>  <Item Name> (1,344)
Sodium Gluconate

>  <Catalog Number> (1,344)
S4174

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
Others

>  <Form> (1,344)
Sodium salt

>  <URL> (1,344)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (1,344)
527-07-1

>  <ALogP> (1,344)
-4.287

>  <HBA_Count> (1,344)
0

>  <HBD_Count> (1,344)
5

>  <Num_RotatableBonds> (1,344)
5

>  <Name> (1,344)
Sodium gluconate.cdx

$$$$
Capreomycin Sulfate.cdx
csChFnd80/05221716292D

 51 51  0  0  0  0  0  0  0  0999 V2000
    7.4622    9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    8.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    8.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    9.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746   10.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2497    7.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2497    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    5.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    7.5322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4622    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    3.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    5.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   10.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788    7.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201    3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    2.6346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    5.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    8.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847   11.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4995    7.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4618    8.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6646   11.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0894    2.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3995    2.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7271    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0693    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4317    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4417    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793    2.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.5419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9402    6.0884    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
  3 18  2  0  0  0  0
 15 19  2  0  0  0  0
 12 20  2  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
  7 23  2  0  0  0  0
  6 24  1  1  0  0  0
  5 25  1  1  0  0  0
 10 26  1  1  0  0  0
 10 27  1  6  0  0  0
  5 28  1  6  0  0  0
  6 29  1  6  0  0  0
 14 30  1  6  0  0  0
 14 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 35 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 46  1  0  0  0  0
 46 43  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 48  1  0  0  0  0
A   51
xH2SO4
M  END
>  <Mol_ID> (1,345)
2270

>  <Formula> (1,345)
C25H44N14O7R

>  <MolWeight> (1,345)
652.70646

>  <Item Name> (1,345)
Capreomycin Sulfate

>  <Catalog Number> (1,345)
S4234

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Antifection

>  <Form> (1,345)
Sulfate

>  <URL> (1,345)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (1,345)
1405-37-4

>  <ALogP> (1,345)
-7.669

>  <HBA_Count> (1,345)
8

>  <HBD_Count> (1,345)
13

>  <Num_RotatableBonds> (1,345)
9

>  <Name> (1,345)
Capreomycin Sulfate.cdx

$$$$
Nefopam HCl.cdx
csChFnd80/05221716292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6688    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    7.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    8.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    6.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    3.6497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
2271

>  <Formula> (1,346)
C17H20ClNO

>  <MolWeight> (1,346)
289.7998

>  <Item Name> (1,346)
Nefopam HCl

>  <Catalog Number> (1,346)
S4180

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Others

>  <Form> (1,346)
Hydrochloride

>  <URL> (1,346)
http://www.selleckchem.com/products/nefopam-hcl.html

>  <CAS Number> (1,346)
23327-57-3

>  <ALogP> (1,346)
3.52

>  <HBA_Count> (1,346)
1

>  <HBD_Count> (1,346)
0

>  <Num_RotatableBonds> (1,346)
1

>  <Name> (1,346)
Nefopam HCl.cdx

$$$$
Paromomycin Sulfate.cdx
csChFnd80/05221716292D

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4298   11.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4313   10.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6487    9.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8643   10.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653   11.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   12.2617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6454   13.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    9.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   12.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    8.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    9.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   14.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7697    8.8351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1532    8.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0563    9.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5758   10.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   11.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3893   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   12.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350    9.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    7.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    7.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    6.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7015    5.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0677    4.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6720    6.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6490    7.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    6.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    4.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0466    6.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040    7.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    3.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8905    2.2950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9519    1.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2797    1.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5460    3.2131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4860    4.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9411    2.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395    5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 19  1  1  0  0  0
 18 20  1  1  0  0  0
 16 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
2272

>  <Formula> (1,347)
C23H47N5O18S

>  <MolWeight> (1,347)
713.70698

>  <Item Name> (1,347)
Paromomycin Sulfate

>  <Catalog Number> (1,347)
S4183

>  <Synonyms> (1,347)
N/A

>  <Target> (1,347)
Antifection

>  <Form> (1,347)
Sulfate

>  <URL> (1,347)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (1,347)
1263-89-4

>  <ALogP> (1,347)
-9.277

>  <HBA_Count> (1,347)
6

>  <HBD_Count> (1,347)
13

>  <Num_RotatableBonds> (1,347)
9

>  <Name> (1,347)
Paromomycin Sulfate.cdx

$$$$

csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
2273

>  <Formula> (1,348)
C26H24N6O4S

>  <MolWeight> (1,348)
516.57156

>  <Item Name> (1,348)
Proflavine Hemisulfate

>  <Catalog Number> (1,348)
S4236

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Antifection

>  <Form> (1,348)
Sulfate

>  <URL> (1,348)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

>  <CAS Number> (1,348)
1811-28-5

>  <ALogP> (1,348)
3.113

>  <HBA_Count> (1,348)
2

>  <HBD_Count> (1,348)
4

>  <Num_RotatableBonds> (1,348)
0

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/05221716292D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
2274

>  <Formula> (1,349)
C12H10BiK5O14+2

>  <MolWeight> (1,349)
782.67128

>  <Item Name> (1,349)
Bismuth Subcitrate Potassium

>  <Catalog Number> (1,349)
S4093

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
Antifection

>  <Form> (1,349)
Potassium salt

>  <URL> (1,349)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

>  <CAS Number> (1,349)
880149-29-1

>  <ALogP> (1,349)
-11.482

>  <HBA_Count> (1,349)
0

>  <HBD_Count> (1,349)
0

>  <Num_RotatableBonds> (1,349)
10

>  <Name> (1,349)
Bismuth subcitrate potassium.cdx

$$$$
Clodronate disodium.cdx
csChFnd80/05221716292D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
2275

>  <Formula> (1,350)
CH2Cl2Na2O6P2

>  <MolWeight> (1,350)
288.856042

>  <Item Name> (1,350)
Clodronate Disodium

>  <Catalog Number> (1,350)
S4108

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Others

>  <Form> (1,350)
Disodium salt

>  <URL> (1,350)
http://www.selleckchem.com/products/clodronate-disodium.html

>  <CAS Number> (1,350)
22560-50-5, 10596-23-3(free base)

>  <ALogP> (1,350)
-1.706

>  <HBA_Count> (1,350)
0

>  <HBD_Count> (1,350)
0

>  <Num_RotatableBonds> (1,350)
2

>  <Name> (1,350)
Clodronate disodium.cdx

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/05221716292D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0407    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0407    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2573    5.6073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8282    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    9.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4698    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6864    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9031    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6864    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    6.3098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4689    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    7.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3923    6.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3324    5.7383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5253    9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    9.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    4.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    5.4756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    6.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 11  1  6  0  0  0
 13 18  1  6  0  0  0
 15 19  1  6  0  0  0
 16 20  1  1  0  0  0
 14 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 23  7  1  1  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
2276

>  <Formula> (1,351)
C17H36N4O14S

>  <MolWeight> (1,351)
552.55114

>  <Item Name> (1,351)
Ribostamycin Sulfate

>  <Catalog Number> (1,351)
S4215

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Antifection

>  <Form> (1,351)
Sulfate

>  <URL> (1,351)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

>  <CAS Number> (1,351)
53797-35-6

>  <ALogP> (1,351)
-7.24

>  <HBA_Count> (1,351)
4

>  <HBD_Count> (1,351)
10

>  <Num_RotatableBonds> (1,351)
6

>  <Name> (1,351)
Ribostamycin Sulfate.cdx

$$$$
tetramisole hydrochloride.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8230    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.4131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    3.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    2.2805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
2277

>  <Formula> (1,352)
C11H13ClN2S

>  <MolWeight> (1,352)
240.75232

>  <Item Name> (1,352)
Tetramisole HCl

>  <Catalog Number> (1,352)
S4094

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Antifection

>  <Form> (1,352)
Hydrochloride

>  <URL> (1,352)
http://www.selleckchem.com/products/tetramisole-hcl.html

>  <CAS Number> (1,352)
5086-74-8, 5036-02-2(free base)

>  <ALogP> (1,352)
2.672

>  <HBA_Count> (1,352)
1

>  <HBD_Count> (1,352)
0

>  <Num_RotatableBonds> (1,352)
1

>  <Name> (1,352)
tetramisole hydrochloride.cdx

$$$$
Apramycin Sulfate.cdx
csChFnd80/05221716292D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5918    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767    6.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069    6.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    8.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8069    8.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0160    6.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1488    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767   10.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4169    5.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    8.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    5.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9397   10.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    9.0469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4891    7.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    4.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2389    7.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3173   10.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1040    7.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    4.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1422    3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6778    7.8015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8941    6.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6778   10.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7062   11.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    5.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4506    8.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    3.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3909    9.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3909    6.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    9.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7643    8.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495    5.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374    9.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7649    1.3637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213    1.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060    2.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 39  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7  9  1  0  0  0  0
  8 13  1  6  0  0  0
  8 11  1  0  0  0  0
  9 14  1  1  0  0  0
 11 15  1  6  0  0  0
 16 12  1  6  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  1  0  0  0
 24 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 28 33  1  0  0  0  0
 30 35  1  6  0  0  0
 31 36  1  0  0  0  0
 33 37  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (1,353)
2278

>  <Formula> (1,353)
C21H43N5O15S

>  <MolWeight> (1,353)
637.65562

>  <Item Name> (1,353)
Apramycin Sulfate

>  <Catalog Number> (1,353)
S4254

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
Antifection

>  <Form> (1,353)
Sulfate

>  <URL> (1,353)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (1,353)
65710-07-8

>  <ALogP> (1,353)
-7.63

>  <HBA_Count> (1,353)
5

>  <HBD_Count> (1,353)
11

>  <Num_RotatableBonds> (1,353)
6

>  <Name> (1,353)
Apramycin Sulfate.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/05221716292D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    7.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7269    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3244    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5335    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
2279

>  <Formula> (1,354)
C18H19Na2O8P

>  <MolWeight> (1,354)
440.291961

>  <Item Name> (1,354)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (1,354)
S7204

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
Microtubule Associated

>  <Form> (1,354)
Disodium salt

>  <URL> (1,354)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (1,354)
168555-66-6

>  <ALogP> (1,354)
1.077

>  <HBA_Count> (1,354)
5

>  <HBD_Count> (1,354)
0

>  <Num_RotatableBonds> (1,354)
8

>  <Name> (1,354)
Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/05221716292D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.3845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   10.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   11.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    8.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   10.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   10.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    3.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,355)
2280

>  <Formula> (1,355)
C26H27N5O5S2

>  <MolWeight> (1,355)
553.65308

>  <Item Name> (1,355)
Ro 31-8220 Mesylate

>  <Catalog Number> (1,355)
S7207

>  <Synonyms> (1,355)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,355)
PKC

>  <Form> (1,355)
Mesylate

>  <URL> (1,355)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (1,355)
138489-18-6

>  <ALogP> (1,355)
3.452

>  <HBA_Count> (1,355)
2

>  <HBD_Count> (1,355)
2

>  <Num_RotatableBonds> (1,355)
7

>  <Name> (1,355)
Ro 31-8220 mesylate.cdx

$$$$
Bardoxolone Methyl.cdx
csChFnd80/05221716292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,356)
2281

>  <Formula> (1,356)
C32H43NO4

>  <MolWeight> (1,356)
505.68812

>  <Item Name> (1,356)
Bardoxolone Methyl

>  <Catalog Number> (1,356)
S8078

>  <Synonyms> (1,356)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,356)
I¦ÊB/IKK

>  <Form> (1,356)
Free Base

>  <URL> (1,356)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (1,356)
218600-53-4

>  <ALogP> (1,356)
5.798

>  <HBA_Count> (1,356)
4

>  <HBD_Count> (1,356)
0

>  <Num_RotatableBonds> (1,356)
2

>  <Name> (1,356)
Bardoxolone Methyl.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,357)
2282

>  <Formula> (1,357)
C24H27Cl2N5O

>  <MolWeight> (1,357)
472.41008

>  <Item Name> (1,357)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (1,357)
S7306

>  <Synonyms> (1,357)
BML-275,Compound C

>  <Target> (1,357)
AMPK

>  <Form> (1,357)
Dihydrochloride

>  <URL> (1,357)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (1,357)
1219168-18-9

>  <ALogP> (1,357)
3.792

>  <HBA_Count> (1,357)
4

>  <HBD_Count> (1,357)
0

>  <Num_RotatableBonds> (1,357)
6

>  <Name> (1,357)
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.2316    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0772    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    1.3815    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4818    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    3.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 11  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,358)
2283

>  <Formula> (1,358)
C9H16ClNO2

>  <MolWeight> (1,358)
205.68184

>  <Item Name> (1,358)
Aceclidine Hydrochloride

>  <Catalog Number> (1,358)
S4301

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
Others

>  <Form> (1,358)
Hydrochloride

>  <URL> (1,358)
http://www.selleckchem.com/products/atenolol.html

>  <CAS Number> (1,358)
56715-13-0

>  <ALogP> (1,358)
0.939

>  <HBA_Count> (1,358)
2

>  <HBD_Count> (1,358)
0

>  <Num_RotatableBonds> (1,358)
2

>  <Name> (1,358)
Aceclidine Hydrochloride.cdx

$$$$
tolazamide.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    5.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    2.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316    1.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316    3.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268    1.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0933    0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0941    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,359)
2284

>  <Formula> (1,359)
C14H21N3O3S

>  <MolWeight> (1,359)
311.39984

>  <Item Name> (1,359)
tolazamide

>  <Catalog Number> (1,359)
S4356

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Others

>  <Form> (1,359)
Free Base

>  <URL> (1,359)
http://www.selleckchem.com/products/tolazamide.html

>  <CAS Number> (1,359)
1156-19-0

>  <ALogP> (1,359)
2.094

>  <HBA_Count> (1,359)
3

>  <HBD_Count> (1,359)
2

>  <Num_RotatableBonds> (1,359)
3

>  <Name> (1,359)
tolazamide.cdx

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    9.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   11.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948    2.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5948    2.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7948    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0316    4.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1642    2.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3105    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7354    4.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230    6.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,360)
2286

>  <Formula> (1,360)
C26H28ClN5O2

>  <MolWeight> (1,360)
477.98582

>  <Item Name> (1,360)
Vilazodone Hydrochloride

>  <Catalog Number> (1,360)
S4259

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
Others

>  <Form> (1,360)
Hydrochloride

>  <URL> (1,360)
http://www.selleckchem.com/products/vilazodone-hcl.html

>  <CAS Number> (1,360)
163521-08-2

>  <ALogP> (1,360)
4.918

>  <HBA_Count> (1,360)
2

>  <HBD_Count> (1,360)
2

>  <Num_RotatableBonds> (1,360)
7

>  <Name> (1,360)
Vilazodone Hydrochloride.cdx

$$$$
AZ191.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    8.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    7.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    7.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686    8.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075    3.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4769    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,361)
2287

>  <Formula> (1,361)
C24H27N7O

>  <MolWeight> (1,361)
429.51748

>  <Item Name> (1,361)
AZ191

>  <Catalog Number> (1,361)
S7338

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
DYRK

>  <Form> (1,361)
Free Base

>  <URL> (1,361)
http://www.selleckchem.com/products/az191.html

>  <ALogP> (1,361)
3.521

>  <HBA_Count> (1,361)
4

>  <HBD_Count> (1,361)
1

>  <Num_RotatableBonds> (1,361)
5

>  <Name> (1,361)
AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   13.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   12.5830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   13.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,362)
2288

>  <Formula> (1,362)
C29H40N8O3S

>  <MolWeight> (1,362)
580.7447

>  <Item Name> (1,362)
ASP3026

>  <Catalog Number> (1,362)
S8054

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
ALK

>  <Form> (1,362)
Free Base

>  <URL> (1,362)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (1,362)
1097917-15-1

>  <ALogP> (1,362)
4.554

>  <HBA_Count> (1,362)
6

>  <HBD_Count> (1,362)
2

>  <Num_RotatableBonds> (1,362)
9

>  <Name> (1,362)
ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3189    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6251    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.8179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,363)
2289

>  <Formula> (1,363)
C25H23ClN6

>  <MolWeight> (1,363)
442.94332

>  <Item Name> (1,363)
LDN193189 HCl

>  <Catalog Number> (1,363)
S7507

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
TGF-beta/Smad

>  <Form> (1,363)
Hydrochloride

>  <URL> (1,363)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (1,363)
1062368-62-0

>  <ALogP> (1,363)
3.291

>  <HBA_Count> (1,363)
3

>  <HBD_Count> (1,363)
1

>  <Num_RotatableBonds> (1,363)
3

>  <Name> (1,363)
LDN193189 HCl.cdx

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/05221716292D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,364)
2291

>  <Formula> (1,364)
C20H38N6O4R

>  <MolWeight> (1,364)
426.55352

>  <Item Name> (1,364)
Leupeptin Hemisulfate

>  <Catalog Number> (1,364)
S7380

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
Serine Protease

>  <Form> (1,364)
Hemisulfate

>  <URL> (1,364)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (1,364)
103476-89-7

>  <ALogP> (1,364)
0.977

>  <HBA_Count> (1,364)
4

>  <HBD_Count> (1,364)
5

>  <Num_RotatableBonds> (1,364)
15

>  <Name> (1,364)
Leupeptin hemisulfate .cdx

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/05221716292D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    8.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0824    7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    8.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    3.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9062    3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0759    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    3.8463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2389   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6638   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8945    5.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1993    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,365)
2292

>  <Formula> (1,365)
C22H31Cl2N7O5

>  <MolWeight> (1,365)
544.43144

>  <Item Name> (1,365)
Puromycin 2HCl

>  <Catalog Number> (1,365)
S7417

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
Antifection

>  <Form> (1,365)
Dihydrochloride

>  <URL> (1,365)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (1,365)
58-58-2

>  <ALogP> (1,365)
0.586

>  <HBA_Count> (1,365)
6

>  <HBD_Count> (1,365)
4

>  <Num_RotatableBonds> (1,365)
8

>  <Name> (1,365)
Puromycin dihydrochloride.cdx

$$$$
BMS863233.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9699    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    6.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    5.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    4.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    6.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    2.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5128    0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.0892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13  4  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 12  1  0  0  0  0
 16 11  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
2293

>  <Formula> (1,366)
C14H13Cl2N3O2

>  <MolWeight> (1,366)
326.17792

>  <Item Name> (1,366)
XL413 (BMS-863233)

>  <Catalog Number> (1,366)
S7547

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
CDK

>  <Form> (1,366)
Hydrochloride

>  <URL> (1,366)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (1,366)
1169562-71-3

>  <ALogP> (1,366)
2.537

>  <HBA_Count> (1,366)
3

>  <HBD_Count> (1,366)
2

>  <Num_RotatableBonds> (1,366)
1

>  <Name> (1,366)
BMS863233.cdx

$$$$
Pepstatin A.cdx
csChFnd80/05221716292D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,367)
2294

>  <Formula> (1,367)
C34H63N5O9

>  <MolWeight> (1,367)
685.89212

>  <Item Name> (1,367)
Pepstatin A

>  <Catalog Number> (1,367)
S7381

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
HIV Protease

>  <Form> (1,367)
Free Base

>  <URL> (1,367)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (1,367)
26305-03-3

>  <ALogP> (1,367)
2.301

>  <HBA_Count> (1,367)
6

>  <HBD_Count> (1,367)
7

>  <Num_RotatableBonds> (1,367)
22

>  <Name> (1,367)
Pepstatin A.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    3.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
2295

>  <Formula> (1,368)
C10H19N2O5P

>  <MolWeight> (1,368)
278.242021

>  <Item Name> (1,368)
Rilmenidine Phosphate

>  <Catalog Number> (1,368)
S7548

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Others

>  <Form> (1,368)
Phosphate

>  <URL> (1,368)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (1,368)
85409-38-7

>  <ALogP> (1,368)
1.296

>  <HBA_Count> (1,368)
2

>  <HBD_Count> (1,368)
1

>  <Num_RotatableBonds> (1,368)
4

>  <Name> (1,368)
Rilmenidine phosphate.cdx

$$$$
Micafungin sodium.cdx
csChFnd80/05221716292D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5951   13.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1898   14.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8840   14.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242   12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422   11.6329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8310   12.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3713   10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   16.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853   13.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195   12.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9472   13.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7639   12.9166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0715   11.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   11.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066   14.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   15.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   13.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800   10.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   10.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    8.9942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1048    9.1651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3664    7.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   10.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460    5.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    3.8447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1002    3.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    2.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3986    3.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2952    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    4.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377   11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086   13.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6974   13.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8153   12.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6444   11.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3556   11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1042   13.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    9.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8444    8.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7083    7.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1061    7.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7268    6.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0934    6.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8724    8.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7376    6.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3636    3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5316    3.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5938    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9154    1.4066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7150    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8442    3.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4622    0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2694    2.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3041   12.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3608   13.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8141   15.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4194   14.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5354   16.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9351   16.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6564   17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9779   18.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5782   18.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8569   17.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6992   19.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0990   19.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8203   20.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2201   20.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9414   22.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3412   22.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    2.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    4.1592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    4.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8222    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    5.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    3.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    6.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    9.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  1  9  1  6  0  0  0
  3 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  2  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 31 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 31  1  0  0  0  0
 37 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 46 49  1  0  0  0  0
  8 50  2  0  0  0  0
  8 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  1  0  0  0
 28 58  1  0  0  0  0
 59 58  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 59  1  0  0  0  0
 54 63  1  0  0  0  0
 61 64  1  6  0  0  0
 58 65  2  0  0  0  0
 49 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 49  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 70  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 36 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 86  2  0  0  0  0
 83 87  2  0  0  0  0
 23 88  1  0  0  0  0
 88 89  2  0  0  0  0
 88 90  1  0  0  0  0
 84 85  1  0  0  0  0
M  END
>  <Mol_ID> (1,369)
2296

>  <Formula> (1,369)
C56H70N9NaO23S

>  <MolWeight> (1,369)
1292.25627

>  <Item Name> (1,369)
Micafungin Sodium

>  <Catalog Number> (1,369)
S4287

>  <Synonyms> (1,369)
FK463 Sodium

>  <Target> (1,369)
Antifection

>  <Form> (1,369)
Sodium Salt

>  <URL> (1,369)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (1,369)
208538-73-2

>  <ALogP> (1,369)
-2.974

>  <HBA_Count> (1,369)
13

>  <HBD_Count> (1,369)
15

>  <Num_RotatableBonds> (1,369)
19

>  <Name> (1,369)
Micafungin sodium.cdx

$$$$
Amifostine .cdx
csChFnd80/05221716292D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,370)
2297

>  <Formula> (1,370)
C5H21N2O6PS

>  <MolWeight> (1,370)
268.268801

>  <Item Name> (1,370)
Amifostine

>  <Catalog Number> (1,370)
S4298

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Others

>  <Form> (1,370)
Trihydrate

>  <URL> (1,370)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (1,370)
112901-68-5

>  <ALogP> (1,370)
-1.471

>  <HBA_Count> (1,370)
0

>  <HBD_Count> (1,370)
2

>  <Num_RotatableBonds> (1,370)
7

>  <Name> (1,370)
Amifostine .cdx

$$$$
Biapenem.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1544    0.4326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1544    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    1.1326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    3.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    3.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8797    4.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5797    5.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7922    5.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445    5.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    3.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    7.1255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8651    7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    8.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    0.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1073    1.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7917    5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 10 16  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 15 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,371)
2298

>  <Formula> (1,371)
C15H18N4O4S

>  <MolWeight> (1,371)
350.39282

>  <Item Name> (1,371)
Biapenem

>  <Catalog Number> (1,371)
S1370

>  <Synonyms> (1,371)
L-627, LJC10627

>  <Target> (1,371)
Antifection

>  <Form> (1,371)
Free Base

>  <URL> (1,371)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (1,371)
120410-24-4

>  <ALogP> (1,371)
-2.248

>  <HBA_Count> (1,371)
2

>  <HBD_Count> (1,371)
1

>  <Num_RotatableBonds> (1,371)
4

>  <Name> (1,371)
Biapenem.cdx

$$$$
Daptomycin.cdx
csChFnd80/05221716292D

115118  0  0  0  0  0  0  0  0999 V2000
   24.1081   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1081   10.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5414   12.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9748   10.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9748   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7581   13.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4081   10.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4081   12.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.1914   13.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8414   12.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6247   13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6247   14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7581   14.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5457   15.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5457   16.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3332   17.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4147    9.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5367    8.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0991   10.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775   10.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0033   11.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775   12.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.6101   14.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4033   11.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    9.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.1775    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3942    7.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3942    8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    8.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5402    8.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8747   10.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6066    9.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5360    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    4.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8987    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    4.9122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.3899    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    2.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3235    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8987    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8987    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    8.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0447    9.1244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4738    9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8811   11.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    8.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    9.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    8.4244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6198   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    9.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3311   10.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7913   12.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0485   11.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6144   12.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095   12.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7753   11.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2694   13.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953   13.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   12.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   11.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  1  0  0  0  0
  4 13  2  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
 24 25  1  6  0  0  0
 23 26  2  0  0  0  0
 22 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  2  0  0  0  0
 38 46  1  1  0  0  0
 46 47  1  0  0  0  0
 39 48  2  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 42 55  2  0  0  0  0
 44 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62  2  1  0  0  0  0
 62 63  2  0  0  0  0
 60 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 66 68  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 66 75  1  0  0  0  0
 75 76  1  0  0  0  0
 69 79  2  0  0  0  0
 72 80  2  0  0  0  0
 73 81  1  1  0  0  0
 70 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 74 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 86  1  0  0  0  0
 89 91  1  0  0  0  0
 91 92  2  0  0  0  0
 92 93  1  0  0  0  0
 93 94  2  0  0  0  0
 94 90  1  0  0  0  0
 81 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
 95105  2  0  0  0  0
 44106  1  1  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
107109  2  0  0  0  0
108110  2  0  0  0  0
110111  1  0  0  0  0
111112  2  0  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
114108  1  0  0  0  0
114115  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
M  END
>  <Mol_ID> (1,372)
2299

>  <Formula> (1,372)
C72H101N17O26

>  <MolWeight> (1,372)
1620.67064

>  <Item Name> (1,372)
Daptomycin

>  <Catalog Number> (1,372)
S1373

>  <Synonyms> (1,372)
LY146032

>  <Target> (1,372)
Others

>  <Form> (1,372)
Free Base

>  <URL> (1,372)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (1,372)
103060-53-3

>  <ALogP> (1,372)
-7.895

>  <HBA_Count> (1,372)
21

>  <HBD_Count> (1,372)
18

>  <Num_RotatableBonds> (1,372)
35

>  <Name> (1,372)
Daptomycin.cdx

$$$$
Teicoplanin.cdx
csChFnd80/05221716292D

185192  0  0  0  0  0  0  0  0999 V2000
    9.7206   16.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   14.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373   14.0268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   14.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   16.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373   16.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3706   14.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5872   14.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5872   16.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3706   16.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   16.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   16.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   14.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   14.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7997   16.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163   16.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163   14.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   14.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496   14.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496   16.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   16.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   18.2341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3706   18.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640   19.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7210   18.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7144   19.8598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3508   21.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9938   21.5804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0004   20.5870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6314   22.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0667   19.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0566   20.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3407   22.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6481   20.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2845   22.3063    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   14.0293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8624   14.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   12.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458   15.4317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458   16.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   17.5390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   16.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124   15.4317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291   14.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   14.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   18.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   13.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   19.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   12.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   10.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    9.8293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0748    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    9.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    8.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    9.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   11.9293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   12.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   11.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997   11.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    6.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9277   12.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444   11.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568   12.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1444   10.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5658   11.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5039    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7206    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7206    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7817   12.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9907   11.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7885   14.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621   14.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621   12.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3955   11.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6250   10.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2671   10.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002    8.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8911    7.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2490    8.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6160    9.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5470    8.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2366    7.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0257   11.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2423   10.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2423    9.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4548   11.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5399    7.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1350    7.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4326    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1350    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5399    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2423    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4350    4.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5946    8.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3889   12.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7526   11.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7177   18.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9344   18.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5053   18.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1468   18.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3593   18.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5717   18.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7841   18.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9966   18.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2090   18.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4214   18.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6339   18.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4214   16.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5714   14.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7880   14.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0005   14.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2129   14.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4253   14.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6378   14.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8502   14.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0626   14.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2751   14.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4875   14.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7880   16.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2751   12.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4982   10.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7149   11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2858   11.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9273   10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1397   11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3522   10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5646   11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7770   10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9895   11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2019   10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4143   11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2019    8.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2787    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4954    7.0146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.0663    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7078    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9202    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1327    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3451    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5575    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7700    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9824    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1948    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4954    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9824    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6417    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2126    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8541    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0666    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2790    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4914    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7039    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9163    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1287    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1287    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7162   21.6927    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  1  0  0  0
 26 31  1  1  0  0  0
 31 32  1  0  0  0  0
 27 33  1  6  0  0  0
 29 34  1  6  0  0  0
 13 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 43 45  1  1  0  0  0
 41 46  1  1  0  0  0
 42 47  1  6  0  0  0
 44 48  1  6  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 38 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 57  1  0  0  0  0
 59 63  1  0  0  0  0
 61 64  1  0  0  0  0
 62 65  1  0  0  0  0
 56 66  1  1  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 65 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 65  1  0  0  0  0
 38 74  1  6  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 72  1  0  0  0  0
 75 77  2  0  0  0  0
 69 78  1  0  0  0  0
 76 79  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  2  0  0  0  0
  7 81  1  0  0  0  0
 81 83  1  1  0  0  0
 84 64  1  1  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 84  1  0  0  0  0
 87 90  1  1  0  0  0
 85 91  1  6  0  0  0
 86 92  1  6  0  0  0
 88 93  1  6  0  0  0
 93 94  1  0  0  0  0
 83 95  1  0  0  0  0
 95 96  1  0  0  0  0
 95 97  2  0  0  0  0
 19 98  1  0  0  0  0
 98 99  1  0  0  0  0
 96100  1  1  0  0  0
 96101  1  0  0  0  0
101102  2  0  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
104105  1  0  0  0  0
105106  2  0  0  0  0
106101  1  0  0  0  0
103107  1  0  0  0  0
105108  1  0  0  0  0
 99109  1  1  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
110112  2  0  0  0  0
111113  1  0  0  0  0
113114  2  0  0  0  0
114115  1  0  0  0  0
115116  2  0  0  0  0
116117  1  0  0  0  0
117118  2  0  0  0  0
118113  1  0  0  0  0
115108  1  0  0  0  0
116119  1  0  0  0  0
111120  1  6  0  0  0
100121  1  0  0  0  0
121 99  1  0  0  0  0
121122  2  0  0  0  0
 34 35  1  0  0  0  0
123124  1  0  0  0  0
123125  1  0  0  0  0
124126  1  0  0  0  0
126127  1  0  0  0  0
127128  1  0  0  0  0
128129  2  0  0  0  0
129130  1  0  0  0  0
130131  1  0  0  0  0
131132  1  0  0  0  0
132133  1  0  0  0  0
132134  2  0  0  0  0
135136  1  0  0  0  0
136137  1  0  0  0  0
137138  1  0  0  0  0
138139  1  0  0  0  0
139140  1  0  0  0  0
140141  1  0  0  0  0
141142  1  0  0  0  0
142143  1  0  0  0  0
143144  1  0  0  0  0
136145  1  0  0  0  0
143146  2  0  0  0  0
147148  1  0  0  0  0
147149  1  0  0  0  0
148150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
155156  1  0  0  0  0
156157  1  0  0  0  0
156158  2  0  0  0  0
159160  1  0  0  0  0
159161  1  0  0  0  0
160162  1  0  0  0  0
162163  1  0  0  0  0
163164  1  0  0  0  0
164165  1  0  0  0  0
165166  1  0  0  0  0
166167  1  0  0  0  0
167168  1  0  0  0  0
168169  1  0  0  0  0
160170  1  0  0  0  0
168171  2  0  0  0  0
172173  1  0  0  0  0
172174  1  0  0  0  0
173175  1  0  0  0  0
175176  1  0  0  0  0
176177  1  0  0  0  0
177178  1  0  0  0  0
178179  1  0  0  0  0
179180  1  0  0  0  0
180181  1  0  0  0  0
181182  2  0  0  0  0
181183  1  0  0  0  0
172184  1  0  0  0  0
A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (1,373)
2300

>  <Formula> (1,373)
C135H190Cl2N9O37R2

>  <MolWeight> (1,373)
2601.8972

>  <Item Name> (1,373)
Teicoplanin

>  <Catalog Number> (1,373)
S1399

>  <Synonyms> (1,373)
Teichomycin

>  <Target> (1,373)
Antifection

>  <Form> (1,373)
Free Base

>  <URL> (1,373)
http://www.selleckchem.com/products/Teicoplanin.html

>  <CAS Number> (1,373)
61036-62-2

>  <ALogP> (1,373)
14.847

>  <HBA_Count> (1,373)
22

>  <HBD_Count> (1,373)
23

>  <Num_RotatableBonds> (1,373)
50

>  <Name> (1,373)
Teicoplanin.cdx

$$$$
NMS-P937.cdx
csChFnd80/05221716292D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.1355   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   11.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   11.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   12.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   13.9628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    6.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    9.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1978    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    6.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725    6.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4103    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    3.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    5.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 17  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
2301

>  <Formula> (1,374)
C24H27F3N8O3

>  <MolWeight> (1,374)
532.5181896

>  <Item Name> (1,374)
NMS-P937 (NMS1286937)

>  <Catalog Number> (1,374)
S7255

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
PLK

>  <Form> (1,374)
Free Base

>  <URL> (1,374)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

>  <CAS Number> (1,374)
1034616-18-6

>  <ALogP> (1,374)
4.742

>  <HBA_Count> (1,374)
5

>  <HBD_Count> (1,374)
3

>  <Num_RotatableBonds> (1,374)
8

>  <Name> (1,374)
NMS-P937.cdx

$$$$
Lomitapide.cdx
csChFnd80/05221716292D

 50 55  0  0  0  0  0  0  0  0999 V2000
    9.5064    7.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178    5.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302    7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178    8.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382    5.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3461    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5545    5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9793    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9793    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    6.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3462    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3461    7.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982    8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9213    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9213    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3462    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7131    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    0.5107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155    2.4165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4107    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    6.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    5.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    5.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    9.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   10.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    9.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   10.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   10.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343    9.5506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    8.8211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7004   11.2909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 34  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,375)
2302

>  <Formula> (1,375)
C39H37F6N3O2

>  <MolWeight> (1,375)
693.7203992

>  <Item Name> (1,375)
Lomitapide

>  <Catalog Number> (1,375)
S7635

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
Others

>  <Form> (1,375)
Free Base

>  <URL> (1,375)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (1,375)
182431-12-5

>  <ALogP> (1,375)
7.79

>  <HBA_Count> (1,375)
2

>  <HBD_Count> (1,375)
2

>  <Num_RotatableBonds> (1,375)
12

>  <Name> (1,375)
Lomitapide.cdx

$$$$
Z-DEVD-FMK.cdx
csChFnd80/05221716292D

 47 47  0  0  0  0  0  0  0  0999 V2000
    4.8497   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15  6  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
2303

>  <Formula> (1,376)
C31H42FN3O12

>  <MolWeight> (1,376)
667.6764832

>  <Item Name> (1,376)
Z-DEVD-FMK

>  <Catalog Number> (1,376)
S7312

>  <Synonyms> (1,376)
Caspase-3 Inhibitor

>  <Target> (1,376)
Caspase

>  <Form> (1,376)
Free Base

>  <URL> (1,376)
http://www.selleckchem.com/products/z-devd-fmk.html

>  <CAS Number> (1,376)
210344-95-9

>  <ALogP> (1,376)
1.347

>  <HBA_Count> (1,376)
12

>  <HBD_Count> (1,376)
3

>  <Num_RotatableBonds> (1,376)
24

>  <Name> (1,376)
Z-DEVD-FMK.cdx

$$$$
Heparin sodium.cdx
csChFnd80/05221716292D

 85 87  0  0  0  0  0  0  0  0999 V2000
    2.6214    4.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3214    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    3.8446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0218    3.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3219    4.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    4.3476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2691    4.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    6.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    8.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    9.7600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6675    8.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    8.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    2.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481    1.5024    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741    3.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    5.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7741    3.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1284    4.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4745    3.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7746    5.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202    4.7099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0741    2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    7.3223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0725    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    4.9145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7392    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0936    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4397    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7398    4.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853    4.5598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0392    2.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0493    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6869    2.8520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3954    5.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3954    6.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0431    7.3121    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8183    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8317    0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1659    0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1806    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.7919    4.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819    5.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4819    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8362    4.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1823    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4824    5.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1280    4.6997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.2695    3.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1280    6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4803    6.4620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0212    6.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8262    3.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4638    1.8545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4503    0.8680    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.1162    1.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8114    2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3948    4.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6072    5.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3072    4.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6615    4.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0076    4.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3077    5.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9533    4.8872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.0948    3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0239    3.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6615    1.6797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.3139    1.3186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.6480    0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6750    2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2533    6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2533    7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2633    8.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2734    9.4796    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4758    9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0509    7.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3599    4.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5227    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   30.9167    4.2102    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  6  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 33 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  1  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 60 63  2  0  0  0  0
 52 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  1  0  0  0
 67 66  1  1  0  0  0
 68 67  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 65  1  0  0  0  0
 66 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  2  0  0  0  0
 73 76  2  0  0  0  0
 70 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
 79 82  2  0  0  0  0
 68 83  1  0  0  0  0
A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (1,377)
2304

>  <Formula> (1,377)
C33H47N3O39R4S6-8

>  <MolWeight> (1,377)
1302.11298

>  <Item Name> (1,377)
Heparin sodium

>  <Catalog Number> (1,377)
S1346

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
Others

>  <Form> (1,377)
Sodium salt

>  <URL> (1,377)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (1,377)
9041-08-1

>  <ALogP> (1,377)
-22.565

>  <HBA_Count> (1,377)
13

>  <HBD_Count> (1,377)
7

>  <Num_RotatableBonds> (1,377)
27

>  <Name> (1,377)
Heparin sodium.cdx

$$$$
Nedaplatin.cdx
csChFnd80/05221716292D

  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (1,378)
2305

>  <Formula> (1,378)
C2H2O3PtR2

>  <MolWeight> (1,378)
269.11348

>  <Item Name> (1,378)
Nedaplatin

>  <Catalog Number> (1,378)
S1826

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
DNA/RNA Synthesis

>  <Form> (1,378)
Free Base

>  <URL> (1,378)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (1,378)
95734-82-0

>  <ALogP> (1,378)
1.142

>  <HBA_Count> (1,378)
3

>  <HBD_Count> (1,378)
0

>  <Num_RotatableBonds> (1,378)
0

>  <Name> (1,378)
Nedaplatin.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/05221716292D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,379)
2306

>  <Formula> (1,379)
C25H31N7O6

>  <MolWeight> (1,379)
525.55694

>  <Item Name> (1,379)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (1,379)
S2018

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
FLT3

>  <Form> (1,379)
L-(+)-Tartaric acid salt

>  <URL> (1,379)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

>  <CAS Number> (1,379)
1291074-87-7

>  <ALogP> (1,379)
-0.683

>  <HBA_Count> (1,379)
5

>  <HBD_Count> (1,379)
4

>  <Num_RotatableBonds> (1,379)
8

>  <Name> (1,379)
ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/05221716292D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,380)
2307

>  <Formula> (1,380)
C17H27ClN8O5

>  <MolWeight> (1,380)
458.89988

>  <Item Name> (1,380)
Blasticidin S HCl

>  <Catalog Number> (1,380)
S7419

>  <Synonyms> (1,380)
Blasticidine S HCl

>  <Target> (1,380)
DNA/RNA Synthesis

>  <Form> (1,380)
hydrochloride salt

>  <URL> (1,380)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

>  <CAS Number> (1,380)
3513-03-9

>  <ALogP> (1,380)
-5.035

>  <HBA_Count> (1,380)
5

>  <HBD_Count> (1,380)
4

>  <Num_RotatableBonds> (1,380)
9

>  <Name> (1,380)
Blasticidin S hydrochloride.cdx

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/05221716292D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    5.9602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    7.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    4.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,381)
2308

>  <Formula> (1,381)
C18H28ClN3O5S

>  <MolWeight> (1,381)
433.95002

>  <Item Name> (1,381)
Hydroxychloroquine Sulfate

>  <Catalog Number> (1,381)
S4430

>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
Autophagy

>  <Form> (1,381)
Sulfate

>  <URL> (1,381)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

>  <CAS Number> (1,381)
747-36-4

>  <ALogP> (1,381)
2.85

>  <HBA_Count> (1,381)
1

>  <HBD_Count> (1,381)
2

>  <Num_RotatableBonds> (1,381)
9

>  <Name> (1,381)
Hydroxychloroquine sulfate.cdx

$$$$
Isepamicin sulfate.cdx
csChFnd80/05221716292D

 46 47  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    2.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8498    3.7275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8498    5.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8498    2.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2449    3.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4546    3.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  6  0  0  0
  5 22  1  1  0  0  0
 22 23  1  0  0  0  0
  4 24  1  1  0  0  0
  4 25  1  6  0  0  0
  1 26  1  1  0  0  0
 13 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  6  0  0  0
  9 34  1  6  0  0  0
 11 35  1  6  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  6  0  0  0
 18 39  1  1  0  0  0
 19 40  1  6  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,382)
2309

>  <Formula> (1,382)
C22H45N5O16S

>  <MolWeight> (1,382)
667.6816

>  <Item Name> (1,382)
Isepamicin Sulphate

>  <Catalog Number> (1,382)
S4271

>  <Synonyms> (1,382)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,382)
Antifection

>  <Form> (1,382)
Sulphate

>  <URL> (1,382)
http://www.selleckchem.com/products/isepamicin-sulphate.html

>  <CAS Number> (1,382)
67814-76-0

>  <ALogP> (1,382)
-7.948

>  <HBA_Count> (1,382)
5

>  <HBD_Count> (1,382)
11

>  <Num_RotatableBonds> (1,382)
9

>  <Name> (1,382)
Isepamicin sulfate.cdx

$$$$
TH588.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.8249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,383)
2310

>  <Formula> (1,383)
C13H12Cl2N4

>  <MolWeight> (1,383)
295.16718

>  <Item Name> (1,383)
TH588

>  <Catalog Number> (1,383)
S7632

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
MTH1

>  <Form> (1,383)
Free Base

>  <URL> (1,383)
http://www.selleckchem.com/products/th588.html

>  <CAS Number> (1,383)
1609960-31-7

>  <ALogP> (1,383)
3.938

>  <HBA_Count> (1,383)
2

>  <HBD_Count> (1,383)
2

>  <Num_RotatableBonds> (1,383)
3

>  <Name> (1,383)
TH588.cdx

$$$$
Salirasib.cdx
csChFnd80/05221716292D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 22  1  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (1,384)
2311

>  <Formula> (1,384)
C22H30O2S

>  <MolWeight> (1,384)
358.5374

>  <Item Name> (1,384)
Salirasib

>  <Catalog Number> (1,384)
S7684

>  <Synonyms> (1,384)
N/A

>  <Target> (1,384)
Rho

>  <Form> (1,384)
Free Base

>  <URL> (1,384)
http://www.selleckchem.com/products/salirasib.html

>  <CAS Number> (1,384)
162520-00-5

>  <ALogP> (1,384)
7.12

>  <HBA_Count> (1,384)
1

>  <HBD_Count> (1,384)
0

>  <Num_RotatableBonds> (1,384)
10

>  <Name> (1,384)
Salirasib.cdx

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/05221716292D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6457    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    8.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043    5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376    5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5573    4.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672    3.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9822    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6169    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8293    4.1867    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.4121    5.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0612    8.8862    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 10 33  1  0  0  0  0
 33  3  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
A   34
5/2H2O
M  END
>  <Mol_ID> (1,385)
2312

>  <Formula> (1,385)
C20H19N5Na2O6R

>  <MolWeight> (1,385)
471.3743

>  <Item Name> (1,385)
Pemetrexed Disodium Hydrate

>  <Catalog Number> (1,385)
S7785

>  <Synonyms> (1,385)
LY-231514 Disodium Hydrate

>  <Target> (1,385)
DHFR

>  <Form> (1,385)
Disodium Hydrat

>  <URL> (1,385)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

>  <CAS Number> (1,385)
357166-30-4

>  <ALogP> (1,385)
2.06

>  <HBA_Count> (1,385)
7

>  <HBD_Count> (1,385)
4

>  <Num_RotatableBonds> (1,385)
11

>  <Name> (1,385)
Pemetrexed disodium hydrate.cdx

$$$$
LB-100.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,386)
2313

>  <Formula> (1,386)
C13H20N2O4

>  <MolWeight> (1,386)
268.3089

>  <Item Name> (1,386)
LB-100

>  <Catalog Number> (1,386)
S7537

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
phosphatase

>  <Form> (1,386)
Free Base

>  <URL> (1,386)
http://www.selleckchem.com/products/lb-100.html

>  <CAS Number> (1,386)
1026680-07-8

>  <ALogP> (1,386)
-3.624

>  <HBA_Count> (1,386)
3

>  <HBD_Count> (1,386)
0

>  <Num_RotatableBonds> (1,386)
2

>  <Name> (1,386)
LB-100.cdx

$$$$
PF-00080665.cdx
csChFnd80/05221716292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.5465    4.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    3.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    7.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    6.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    4.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    6.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    3.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.8704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 11  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 26 27  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,387)
2314

>  <Formula> (1,387)
C26H35N7O6S

>  <MolWeight> (1,387)
573.6644

>  <Item Name> (1,387)
PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (1,387)
S1579

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
CDK

>  <Form> (1,387)
Isethionate

>  <URL> (1,387)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (1,387)
827022-33-3, 571190-30-2(free base)

>  <ALogP> (1,387)
1.847

>  <HBA_Count> (1,387)
5

>  <HBD_Count> (1,387)
3

>  <Num_RotatableBonds> (1,387)
7

>  <Name> (1,387)
PF-00080665.cdx

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.6153    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7082    2.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0012    3.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6012    3.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9083    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1082    2.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8011    3.6494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1082    4.8578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7082    4.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8011    1.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1941    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8870    2.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1941    3.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2277    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7911    4.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8950    0.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4705    6.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1182    5.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1149    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4570    7.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8046    6.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7912    7.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   40.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   40.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1462    3.2450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  2 15  1  0  0  0  0
 11 15  1  6  0  0  0
  1 16  1  0  0  0  0
  8 17  1  1  0  0  0
 12 18  2  0  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 21 20  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,388)
2315

>  <Formula> (1,388)
C19H26ClNO6

>  <MolWeight> (1,388)
399.86584

>  <Item Name> (1,388)
Naloxone HCl Dihydrate

>  <Catalog Number> (1,388)
S4501

>  <Synonyms> (1,388)
N/A

>  <Target> (1,388)
Opioid Receptor

>  <Form> (1,388)
Hydrochloride dihydrate

>  <URL> (1,388)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (1,388)
51481-60-8

>  <ALogP> (1,388)
1.421

>  <HBA_Count> (1,388)
2

>  <HBD_Count> (1,388)
1

>  <Num_RotatableBonds> (1,388)
2

>  <Name> (1,388)
Naloxone HCl dihydrate.cdx

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/05221716292D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    8.6801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    7.3278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8797   10.0324    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1698    9.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    7.4186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1534   10.7727    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,389)
2316

>  <Formula> (1,389)
C22H28FNa2O8P

>  <MolWeight> (1,389)
516.4046242

>  <Item Name> (1,389)
Dexamethasone Sodium Phosphate

>  <Catalog Number> (1,389)
S4028

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
IL Receptor

>  <Form> (1,389)
Disodium salt

>  <URL> (1,389)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

>  <CAS Number> (1,389)
55203-24-2

>  <ALogP> (1,389)
-0.541

>  <HBA_Count> (1,389)
3

>  <HBD_Count> (1,389)
1

>  <Num_RotatableBonds> (1,389)
4

>  <Name> (1,389)
Dexamethasone sodium phosphate.cdx

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/05221716292D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    3.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  6  0  0  0
  1 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
2317

>  <Formula> (1,390)
C16H31N2O8P

>  <MolWeight> (1,390)
410.399701

>  <Item Name> (1,390)
Oseltamivir Phosphate

>  <Catalog Number> (1,390)
S2597

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Antifection

>  <Form> (1,390)
Phosphate salt

>  <URL> (1,390)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

>  <CAS Number> (1,390)
204255-11-8

>  <ALogP> (1,390)
0.577

>  <HBA_Count> (1,390)
4

>  <HBD_Count> (1,390)
2

>  <Num_RotatableBonds> (1,390)
8

>  <Name> (1,390)
S2597-Oseltamivir phosphate.cdx

$$$$
S4117.cdx
csChFnd80/05221716292D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    5.0610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    3.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    6.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,391)
2318

>  <Formula> (1,391)
C5H15N3O8P2

>  <MolWeight> (1,391)
307.135422

>  <Item Name> (1,391)
Histamine Phosphate

>  <Catalog Number> (1,391)
S4117

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
Histamine Receptor

>  <Form> (1,391)
Diphosphate

>  <URL> (1,391)
http://www.selleckchem.com/products/histamine-phosphate.html

>  <CAS Number> (1,391)
51-74-1

>  <ALogP> (1,391)
-1.651

>  <HBA_Count> (1,391)
1

>  <HBD_Count> (1,391)
2

>  <Num_RotatableBonds> (1,391)
2

>  <Name> (1,391)
S4117.cdx

$$$$
AI-10-49.cdx
csChFnd80/05221716292D

 47 52  0  0  0  0  0  0  0  0999 V2000
    3.3127    2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    2.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021    4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    4.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    2.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.4555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    4.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2407    4.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    6.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035    6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4421    6.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8487    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    6.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2623    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4512    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6774    6.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8671    6.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8314    4.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0256    3.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2555    4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2913    5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0972    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4455    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5562    2.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9177    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6485    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7386    4.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5865    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9860    0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7168    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0480    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1115    2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8397    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0297    2.4752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.6497    3.9317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5680    4.3934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,392)
2319

>  <Formula> (1,392)
C30H22F6N6O5

>  <MolWeight> (1,392)
660.5232992

>  <Item Name> (1,392)
AI-10-49

>  <Catalog Number> (1,392)
S7814

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
Others

>  <Form> (1,392)
Free Base

>  <URL> (1,392)
http://www.selleckchem.com/products/ai-10-49.html

>  <CAS Number> (1,392)
1256094-72-0

>  <ALogP> (1,392)
8.991

>  <HBA_Count> (1,392)
9

>  <HBD_Count> (1,392)
2

>  <Num_RotatableBonds> (1,392)
14

>  <Name> (1,392)
AI-10-49.cdx

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/05221716292D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3 10  2  0  0  0  0
  6 11  1  6  0  0  0
  7 12  2  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,393)
2320

>  <Formula> (1,393)
C5H6Na2O5

>  <MolWeight> (1,393)
192.07768

>  <Item Name> (1,393)
Disodium (R)-2-Hydroxyglutarate

>  <Catalog Number> (1,393)
S7873

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
Others

>  <Form> (1,393)
disodium salt

>  <URL> (1,393)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

>  <CAS Number> (1,393)
103404-90-6

>  <ALogP> (1,393)
-0.509

>  <HBA_Count> (1,393)
4

>  <HBD_Count> (1,393)
1

>  <Num_RotatableBonds> (1,393)
6

>  <Name> (1,393)
(R)-2-Hydroxyglutarate .cdx

$$$$
CHS828 (GMX1777).cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,394)
2321

>  <Formula> (1,394)
C19H22ClN5O

>  <MolWeight> (1,394)
371.86388

>  <Item Name> (1,394)
GMX1778 (CHS828)

>  <Catalog Number> (1,394)
S8117

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
NAMPT

>  <Form> (1,394)
Free Base

>  <URL> (1,394)
http://www.selleckchem.com/products/gmx1778-chs828.html

>  <CAS Number> (1,394)
200484-11-3

>  <ALogP> (1,394)
3.84

>  <HBA_Count> (1,394)
3

>  <HBD_Count> (1,394)
2

>  <Num_RotatableBonds> (1,394)
11

>  <Name> (1,394)
CHS828 (GMX1777).cdx

$$$$
VTX-2337.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    3.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    6.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    6.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195    2.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195    7.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3991    7.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5098    8.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9088    5.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2689    8.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6485    7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5183    9.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2883    5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7980    4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,395)
2322

>  <Formula> (1,395)
C28H34N4O2

>  <MolWeight> (1,395)
458.59516

>  <Item Name> (1,395)
Motolimod (VTX-2337)

>  <Catalog Number> (1,395)
S7161

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
TLR

>  <Form> (1,395)
Free Base

>  <URL> (1,395)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

>  <CAS Number> (1,395)
926927-61-9

>  <ALogP> (1,395)
3.854

>  <HBA_Count> (1,395)
3

>  <HBD_Count> (1,395)
1

>  <Num_RotatableBonds> (1,395)
7

>  <Name> (1,395)
VTX-2337.cdx

$$$$
O4I1.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6359    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3354    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,396)
2323

>  <Formula> (1,396)
C16H15NO2

>  <MolWeight> (1,396)
253.2958

>  <Item Name> (1,396)
O4I1

>  <Catalog Number> (1,396)
S7943

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
OCT

>  <Form> (1,396)
Free Base

>  <URL> (1,396)
http://www.selleckchem.com/products/o4i1.html

>  <CAS Number> (1,396)
175135-47-4

>  <ALogP> (1,396)
3.294

>  <HBA_Count> (1,396)
2

>  <HBD_Count> (1,396)
0

>  <Num_RotatableBonds> (1,396)
5

>  <Name> (1,396)
O4I1.cdx

$$$$
NCT-501.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.9668    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    6.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    7.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    4.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027    8.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    9.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   10.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   11.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   11.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 24  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,397)
2324

>  <Formula> (1,397)
C21H32N6O3

>  <MolWeight> (1,397)
416.51718

>  <Item Name> (1,397)
NCT-501

>  <Catalog Number> (1,397)
S7941

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
Dehydrogenase

>  <Form> (1,397)
Free Base

>  <URL> (1,397)
http://www.selleckchem.com/products/nct-501.html

>  <CAS Number> (1,397)
1802088-50-1

>  <ALogP> (1,397)
1.722

>  <HBA_Count> (1,397)
4

>  <HBD_Count> (1,397)
0

>  <Num_RotatableBonds> (1,397)
6

>  <Name> (1,397)
NCT-501.cdx

$$$$
AP-III-a4.cdx
csChFnd80/05221716292D

 44 46  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2066    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4149    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6231    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9594    1.8435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,398)
2326

>  <Formula> (1,398)
C31H44ClFN8O3

>  <MolWeight> (1,398)
631.1842632

>  <Item Name> (1,398)
AP-III-a4 (ENOblock)

>  <Catalog Number> (1,398)
S7443

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
Others

>  <Form> (1,398)
Hydrochloride

>  <URL> (1,398)
http://www.selleckchem.com/products/ap-3-a4-enoblock.html

>  <CAS Number> (1,398)
1177827-73-4

>  <ALogP> (1,398)
5.188

>  <HBA_Count> (1,398)
6

>  <HBD_Count> (1,398)
5

>  <Num_RotatableBonds> (1,398)
18

>  <Name> (1,398)
AP-III-a4.cdx

$$$$
SW033291-1.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    6.7326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    5.6000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1074    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    8.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    3.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,399)
2327

>  <Formula> (1,399)
C21H20N2OS3

>  <MolWeight> (1,399)
412.5913

>  <Item Name> (1,399)
SW033291

>  <Catalog Number> (1,399)
S7900

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
Dehydrogenase

>  <Form> (1,399)
Free Base

>  <URL> (1,399)
http://www.selleckchem.com/products/sw033291.html

>  <CAS Number> (1,399)
459147-39-8

>  <ALogP> (1,399)
5.295

>  <HBA_Count> (1,399)
2

>  <HBD_Count> (1,399)
1

>  <Num_RotatableBonds> (1,399)
6

>  <Name> (1,399)
SW033291-1.cdx

$$$$
BAY 41-2272.cdx
csChFnd80/05221716292D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   10.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    9.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    9.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   11.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604   12.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   11.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    3.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    8.2112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,400)
2328

>  <Formula> (1,400)
C20H17FN6

>  <MolWeight> (1,400)
360.3875832

>  <Item Name> (1,400)
BAY 41-2272

>  <Catalog Number> (1,400)
S8128

>  <Synonyms> (1,400)
N/A

>  <Target> (1,400)
Others

>  <Form> (1,400)
Free Base

>  <URL> (1,400)
http://www.selleckchem.com/products/bay-41-2272.html

>  <CAS Number> (1,400)
256376-24-6

>  <ALogP> (1,400)
3.402

>  <HBA_Count> (1,400)
4

>  <HBD_Count> (1,400)
1

>  <Num_RotatableBonds> (1,400)
4

>  <Name> (1,400)
BAY 41-2272.cdx

$$$$
CB-5083.cdx
csChFnd80/05221716292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.3162   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287   11.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    6.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    4.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
2329

>  <Formula> (1,401)
C24H23N5O2

>  <MolWeight> (1,401)
413.47172

>  <Item Name> (1,401)
CB-5083

>  <Catalog Number> (1,401)
S8101

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
ATPase

>  <Form> (1,401)
Free Base

>  <URL> (1,401)
http://www.selleckchem.com/products/cb-5083.html

>  <CAS Number> (1,401)
1542705-92-9

>  <ALogP> (1,401)
3.748

>  <HBA_Count> (1,401)
4

>  <HBD_Count> (1,401)
2

>  <Num_RotatableBonds> (1,401)
5

>  <Name> (1,401)
CB-5083.cdx

$$$$
LM-3334 VX-509.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    3.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    4.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    3.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750    2.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2880    3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    2.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2880    4.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023    2.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1490    3.1597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0433    1.3917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    1.4605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,402)
2330

>  <Formula> (1,402)
C18H19F3N6O

>  <MolWeight> (1,402)
392.3782696

>  <Item Name> (1,402)
Decernotinib (VX-509)

>  <Catalog Number> (1,402)
S7541

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
JAK

>  <Form> (1,402)
Free Base

>  <URL> (1,402)
http://www.selleckchem.com/products/decernotinib-vx-509.html

>  <CAS Number> (1,402)
944842-54-0

>  <ALogP> (1,402)
2.747

>  <HBA_Count> (1,402)
4

>  <HBD_Count> (1,402)
3

>  <Num_RotatableBonds> (1,402)
7

>  <Name> (1,402)
LM-3334 VX-509.cdx

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    6.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    4.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9208    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    5.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5666    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1360    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284    2.3165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 26  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,403)
2331

>  <Formula> (1,403)
C24H20Cl2FN5O2

>  <MolWeight> (1,403)
500.3523032

>  <Item Name> (1,403)
VX-11e

>  <Catalog Number> (1,403)
S7709

>  <Synonyms> (1,403)
VTX-11e, Vertex-11e

>  <Target> (1,403)
ERK

>  <Form> (1,403)
Free Base

>  <URL> (1,403)
http://www.selleckchem.com/products/vx-11e.html

>  <CAS Number> (1,403)
896720-20-0

>  <ALogP> (1,403)
5.755

>  <HBA_Count> (1,403)
3

>  <HBD_Count> (1,403)
4

>  <Num_RotatableBonds> (1,403)
7

>  <Name> (1,403)
VX-11e (VTX-11e, Vertex-11e).cdx

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    7.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    9.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   10.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   11.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646   10.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604   12.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   12.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   10.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    2.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    3.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   13.4946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 16 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 15 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,404)
2332

>  <Formula> (1,404)
C20H19FN8O2

>  <MolWeight> (1,404)
422.4156632

>  <Item Name> (1,404)
Riociguat (BAY 63-2521)

>  <Catalog Number> (1,404)
S8135

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
Others

>  <Form> (1,404)
Free Base

>  <URL> (1,404)
http://www.selleckchem.com/products/riociguat-bay-63-2521.html

>  <CAS Number> (1,404)
625115-55-1

>  <ALogP> (1,404)
2.341

>  <HBA_Count> (1,404)
6

>  <HBD_Count> (1,404)
2

>  <Num_RotatableBonds> (1,404)
5

>  <Name> (1,404)
Riociguat(BAY 63-2521).cdx

$$$$
AZD3759.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
2333

>  <Formula> (1,405)
C22H23ClFN5O3

>  <MolWeight> (1,405)
459.9011232

>  <Item Name> (1,405)
AZD3759

>  <Catalog Number> (1,405)
S7971

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
EGFR

>  <Form> (1,405)
Free Base

>  <URL> (1,405)
http://www.selleckchem.com/products/azd3759.html

>  <CAS Number> (1,405)
1626387-80-1

>  <ALogP> (1,405)
4.635

>  <HBA_Count> (1,405)
5

>  <HBD_Count> (1,405)
1

>  <Num_RotatableBonds> (1,405)
5

>  <Name> (1,405)
AZD3759.cdx

$$$$
Resiquimod.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
2334

>  <Formula> (1,406)
C17H22N4O2

>  <MolWeight> (1,406)
314.38218

>  <Item Name> (1,406)
Resiquimod

>  <Catalog Number> (1,406)
S8133

>  <Synonyms> (1,406)
R-848

>  <Target> (1,406)
TLR

>  <Form> (1,406)
Free Base

>  <URL> (1,406)
http://www.selleckchem.com/products/resiquimod.html

>  <CAS Number> (1,406)
144875-48-9

>  <ALogP> (1,406)
1.919

>  <HBA_Count> (1,406)
3

>  <HBD_Count> (1,406)
1

>  <Num_RotatableBonds> (1,406)
5

>  <Name> (1,406)
Resiquimod.cdx

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
2335

>  <Formula> (1,407)
C13H14N6O

>  <MolWeight> (1,407)
270.28986

>  <Item Name> (1,407)
Voxtalisib (XL765, SAR245409)

>  <Catalog Number> (1,407)
S7646

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
PI3K

>  <Form> (1,407)
Free Base

>  <URL> (1,407)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

>  <CAS Number> (1,407)
934493-76-2

>  <ALogP> (1,407)
0.838

>  <HBA_Count> (1,407)
4

>  <HBD_Count> (1,407)
2

>  <Num_RotatableBonds> (1,407)
2

>  <Name> (1,407)
Voxtalisib (XL765, SAR245409).cdx

$$$$
Mitomycin C.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9688    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4014    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    5.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    7.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
2336

>  <Formula> (1,408)
C15H18N4O5

>  <MolWeight> (1,408)
334.32722

>  <Item Name> (1,408)
Mitomycin C

>  <Catalog Number> (1,408)
S8146

>  <Synonyms> (1,408)
N/A
N/A
N/A

>  <Target> (1,408)
DNA/RNA Synthesis

>  <Form> (1,408)
Free Base

>  <URL> (1,408)
http://www.selleckchem.com/products/mitomycin-c.html

>  <CAS Number> (1,408)
50-07-7

>  <ALogP> (1,408)
-1.547

>  <HBA_Count> (1,408)
5

>  <HBD_Count> (1,408)
3

>  <Num_RotatableBonds> (1,408)
4

>  <Name> (1,408)
Mitomycin C.cdx

$$$$
PS-1145.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    5.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    6.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    7.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,409)
2337

>  <Formula> (1,409)
C17H11ClN4O

>  <MolWeight> (1,409)
322.74844

>  <Item Name> (1,409)
PS-1145

>  <Catalog Number> (1,409)
S7691

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
I¦ÊB/IKK

>  <Form> (1,409)
Free base

>  <URL> (1,409)
http://www.selleckchem.com/products/ps-1145.html

>  <CAS Number> (1,409)
431898-65-6

>  <ALogP> (1,409)
2.471

>  <HBA_Count> (1,409)
3

>  <HBD_Count> (1,409)
2

>  <Num_RotatableBonds> (1,409)
2

>  <Name> (1,409)
PS-1145.cdx

$$$$
NVP-TNKS656.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5946    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
2338

>  <Formula> (1,410)
C27H34N4O5

>  <MolWeight> (1,410)
494.58266

>  <Item Name> (1,410)
NVP-TNKS656

>  <Catalog Number> (1,410)
S7238

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
PARP

>  <Form> (1,410)
Free Base

>  <URL> (1,410)
http://www.selleckchem.com/products/nvp-tnks656.html

>  <CAS Number> (1,410)
1419949-20-4

>  <ALogP> (1,410)
1.014

>  <HBA_Count> (1,410)
6

>  <HBD_Count> (1,410)
1

>  <Num_RotatableBonds> (1,410)
9

>  <Name> (1,410)
NVP-TNKS656.cdx

$$$$
D-Luciferin.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0055    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7402    2.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    4.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,411)
2339

>  <Formula> (1,411)
C11H8N2O3S2

>  <MolWeight> (1,411)
280.32282

>  <Item Name> (1,411)
D-Luciferin

>  <Catalog Number> (1,411)
S7763

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Others

>  <Form> (1,411)
Free Base

>  <URL> (1,411)
http://www.selleckchem.com/products/d-luciferin.html

>  <CAS Number> (1,411)
2591-17-5

>  <ALogP> (1,411)
2.188

>  <HBA_Count> (1,411)
3

>  <HBD_Count> (1,411)
1

>  <Num_RotatableBonds> (1,411)
2

>  <Name> (1,411)
D-Luciferin.cdx

$$$$
LJI308.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
2340

>  <Formula> (1,412)
C21H18F2N2O2

>  <MolWeight> (1,412)
368.3766264

>  <Item Name> (1,412)
LJI308

>  <Catalog Number> (1,412)
S7871

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
S6 Kinase

>  <Form> (1,412)
Free Base

>  <URL> (1,412)
http://www.selleckchem.com/products/lji308.html

>  <CAS Number> (1,412)
1627709-94-7

>  <ALogP> (1,412)
3.735

>  <HBA_Count> (1,412)
2

>  <HBD_Count> (1,412)
1

>  <Num_RotatableBonds> (1,412)
3

>  <Name> (1,412)
LJI308.cdx

$$$$
FG-2216.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,413)
2341

>  <Formula> (1,413)
C12H9ClN2O4

>  <MolWeight> (1,413)
280.66386

>  <Item Name> (1,413)
FG-2216

>  <Catalog Number> (1,413)
S7979

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
HIF

>  <Form> (1,413)
Free Base

>  <URL> (1,413)
http://www.selleckchem.com/products/fg-2216.html

>  <CAS Number> (1,413)
223387-75-5

>  <ALogP> (1,413)
1.337

>  <HBA_Count> (1,413)
3

>  <HBD_Count> (1,413)
2

>  <Num_RotatableBonds> (1,413)
3

>  <Name> (1,413)
FG-2216.cdx

$$$$
Radotinib (IY-5511).cdx
csChFnd80/05221716292D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4655    5.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7023    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3329    6.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7946    5.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,414)
2342

>  <Formula> (1,414)
C27H21F3N8O

>  <MolWeight> (1,414)
530.5038496

>  <Item Name> (1,414)
Radotinib

>  <Catalog Number> (1,414)
S8134

>  <Synonyms> (1,414)
IY-5511

>  <Target> (1,414)
Bcr-Abl

>  <Form> (1,414)
Free Base

>  <URL> (1,414)
http://www.selleckchem.com/products/radotinib.html

>  <CAS Number> (1,414)
926037-48-1

>  <ALogP> (1,414)
4.362

>  <HBA_Count> (1,414)
6

>  <HBD_Count> (1,414)
2

>  <Num_RotatableBonds> (1,414)
7

>  <Name> (1,414)
Radotinib (IY-5511).cdx

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/05221716292D

 25 24  0  0  0  0  0  0  0  0999 V2000
    9.9244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1346    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2617    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617    8.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9889    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004    6.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2058    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9497    3.4494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,415)
2343

>  <Formula> (1,415)
C15H23ClFN3O4S

>  <MolWeight> (1,415)
395.8772232

>  <Item Name> (1,415)
Ripasudil (K-115)

>  <Catalog Number> (1,415)
S7995

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
ROCK

>  <Form> (1,415)
Hydrochloride dihydrate

>  <URL> (1,415)
http://www.selleckchem.com/products/ripasudil-k-115.html

>  <CAS Number> (1,415)
887375-67-9

>  <ALogP> (1,415)
0.739

>  <HBA_Count> (1,415)
3

>  <HBD_Count> (1,415)
1

>  <Num_RotatableBonds> (1,415)
2

>  <Name> (1,415)
Ripasudil (K-115) hydrochloride dihydrate.cdx

$$$$
PX-12.cdx
csChFnd80/05221716292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
2344

>  <Formula> (1,416)
C7H12N2S2

>  <MolWeight> (1,416)
188.31358

>  <Item Name> (1,416)
PX-12

>  <Catalog Number> (1,416)
S7947

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
Thioredoxin

>  <Form> (1,416)
Free Base

>  <URL> (1,416)
http://www.selleckchem.com/products/px-12.html

>  <CAS Number> (1,416)
141400-58-0

>  <ALogP> (1,416)
2.641

>  <HBA_Count> (1,416)
1

>  <HBD_Count> (1,416)
1

>  <Num_RotatableBonds> (1,416)
4

>  <Name> (1,416)
PX-12.cdx

$$$$
K03861.cdx
csChFnd80/05221716292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
2345

>  <Formula> (1,417)
C24H26F3N7O2

>  <MolWeight> (1,417)
501.5041496

>  <Item Name> (1,417)
K03861

>  <Catalog Number> (1,417)
S8100

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
CDK

>  <Form> (1,417)
Free Base

>  <URL> (1,417)
http://www.selleckchem.com/products/k03861.html

>  <CAS Number> (1,417)
853299-07-7

>  <ALogP> (1,417)
3.591

>  <HBA_Count> (1,417)
4

>  <HBD_Count> (1,417)
3

>  <Num_RotatableBonds> (1,417)
7

>  <Name> (1,417)
K03861.cdx

$$$$
Ozanimod.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.2925   10.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   10.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   11.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   12.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   12.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   11.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   13.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   14.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   13.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   12.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   15.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    9.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    7.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461    7.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102    9.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    5.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    3.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    3.2361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5893    4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    5.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    1.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  3  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,418)
2346

>  <Formula> (1,418)
C23H24N4O3

>  <MolWeight> (1,418)
404.46166

>  <Item Name> (1,418)
Ozanimod (RPC1063)

>  <Catalog Number> (1,418)
S7952

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
S1P Receptor

>  <Form> (1,418)
Free Base

>  <URL> (1,418)
http://www.selleckchem.com/products/ozanimod-rpc1063.html

>  <CAS Number> (1,418)
1306760-87-1

>  <ALogP> (1,418)
3.291

>  <HBA_Count> (1,418)
4

>  <HBD_Count> (1,418)
2

>  <Num_RotatableBonds> (1,418)
7

>  <Name> (1,418)
Ozanimod.cdx

$$$$
SGC707.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
2347

>  <Formula> (1,419)
C16H18N4O2

>  <MolWeight> (1,419)
298.33972

>  <Item Name> (1,419)
SGC707

>  <Catalog Number> (1,419)
S7832

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Histone Methyltransferase

>  <Form> (1,419)
Free Base

>  <URL> (1,419)
http://www.selleckchem.com/products/sgc707.html

>  <CAS Number> (1,419)
1687736-54-4

>  <ALogP> (1,419)
0.43

>  <HBA_Count> (1,419)
3

>  <HBD_Count> (1,419)
2

>  <Num_RotatableBonds> (1,419)
3

>  <Name> (1,419)
SGC707.cdx

$$$$
GNF-7.cdx
csChFnd80/05221716292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
2348

>  <Formula> (1,420)
C28H24F3N7O2

>  <MolWeight> (1,420)
547.5310696

>  <Item Name> (1,420)
GNF-7

>  <Catalog Number> (1,420)
S8140

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Bcr-Abl

>  <Form> (1,420)
Free Base

>  <URL> (1,420)
http://www.selleckchem.com/products/gnf-7.html

>  <CAS Number> (1,420)
839706-07-9

>  <ALogP> (1,420)
4.864

>  <HBA_Count> (1,420)
5

>  <HBD_Count> (1,420)
2

>  <Num_RotatableBonds> (1,420)
6

>  <Name> (1,420)
GNF-7.cdx

$$$$
NSC59984.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    1.7754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6646    3.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.6427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,421)
2349

>  <Formula> (1,421)
C12H15N3O4

>  <MolWeight> (1,421)
265.2652

>  <Item Name> (1,421)
NSC59984

>  <Catalog Number> (1,421)
S8106

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
p53

>  <Form> (1,421)
Free Base

>  <URL> (1,421)
http://www.selleckchem.com/products/nsc59984.html

>  <CAS Number> (1,421)
803647-40-7

>  <ALogP> (1,421)
1.083

>  <HBA_Count> (1,421)
2

>  <HBD_Count> (1,421)
0

>  <Num_RotatableBonds> (1,421)
3

>  <Name> (1,421)
NSC59984.cdx

$$$$
Cucurbitacin B.cdx
csChFnd80/05221716292D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205    5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573    4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267    5.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5247    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    6.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611    4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0134    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  1  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 18 26  1  1  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
 12 39  1  1  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,422)
2351

>  <Formula> (1,422)
C32H46O8

>  <MolWeight> (1,422)
558.70284

>  <Item Name> (1,422)
Cucurbitacin B

>  <Catalog Number> (1,422)
S8165

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
Microtubule Associated

>  <Form> (1,422)
Free Base

>  <URL> (1,422)
http://www.selleckchem.com/products/cucurbitacin-b.html

>  <CAS Number> (1,422)
6199-67-3

>  <ALogP> (1,422)
2.312

>  <HBA_Count> (1,422)
5

>  <HBD_Count> (1,422)
2

>  <Num_RotatableBonds> (1,422)
6

>  <Name> (1,422)
Cucurbitacin B.cdx

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/05221716292D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,423)
2352

>  <Formula> (1,423)
C21H28FN3O7

>  <MolWeight> (1,423)
453.4613232

>  <Item Name> (1,423)
Z-VAD-FMK (Caspase Inhibitor VI)

>  <Catalog Number> (1,423)
S8102

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Caspase

>  <Form> (1,423)
Free Base

>  <URL> (1,423)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

>  <CAS Number> (1,423)
161401-82-7

>  <ALogP> (1,423)
1.246

>  <HBA_Count> (1,423)
6

>  <HBD_Count> (1,423)
3

>  <Num_RotatableBonds> (1,423)
13

>  <Name> (1,423)
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx

$$$$
GlyH-101.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
2353

>  <Formula> (1,424)
C19H15Br2N3O3

>  <MolWeight> (1,424)
493.1487

>  <Item Name> (1,424)
GlyH-101

>  <Catalog Number> (1,424)
S8094

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
CFTR

>  <Form> (1,424)
Free Base

>  <URL> (1,424)
http://www.selleckchem.com/products/glyh-101.html

>  <CAS Number> (1,424)
328541-79-3

>  <ALogP> (1,424)
4.265

>  <HBA_Count> (1,424)
2

>  <HBD_Count> (1,424)
4

>  <Num_RotatableBonds> (1,424)
5

>  <Name> (1,424)
GlyH-101.cdx

$$$$
KD025 (SLx-2119).cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
2354

>  <Formula> (1,425)
C26H24N6O2

>  <MolWeight> (1,425)
452.50776

>  <Item Name> (1,425)
KD025 (SLx-2119)

>  <Catalog Number> (1,425)
S7936

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
ROCK

>  <Form> (1,425)
Free Base

>  <URL> (1,425)
http://www.selleckchem.com/products/kd025-(slx-2119).html

>  <CAS Number> (1,425)
911417-87-3

>  <ALogP> (1,425)
4.51

>  <HBA_Count> (1,425)
5

>  <HBD_Count> (1,425)
3

>  <Num_RotatableBonds> (1,425)
7

>  <Name> (1,425)
KD025 (SLx-2119).cdx

$$$$
LM-3872.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.1486    5.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    3.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    2.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073    4.7211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022    2.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925    3.2939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2007    3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4189    3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6313    3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6313    5.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4189    6.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2065    5.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8396    6.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8396    3.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    4.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.1600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1804    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3007    4.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6958    2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0478    3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0478    5.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  2  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
2355

>  <Formula> (1,426)
C17H15N3O6S2

>  <MolWeight> (1,426)
421.4475

>  <Item Name> (1,426)
Ro 61-8048

>  <Catalog Number> (1,426)
S8172

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
Hydroxylase

>  <Form> (1,426)
Free Base

>  <URL> (1,426)
http://www.selleckchem.com/products/ro-61-8048.html

>  <CAS Number> (1,426)
199666-03-0

>  <ALogP> (1,426)
3.123

>  <HBA_Count> (1,426)
5

>  <HBD_Count> (1,426)
1

>  <Num_RotatableBonds> (1,426)
7

>  <Name> (1,426)
LM-3872.cdx

$$$$
Mirin.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8229    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.9830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    3.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,427)
2356

>  <Formula> (1,427)
C10H8N2O2S

>  <MolWeight> (1,427)
220.24772

>  <Item Name> (1,427)
Mirin

>  <Catalog Number> (1,427)
S8096

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
ATM/ATR

>  <Form> (1,427)
Free Base

>  <URL> (1,427)
http://www.selleckchem.com/products/mirin.html

>  <CAS Number> (1,427)
1198097-97-0

>  <ALogP> (1,427)
1.754

>  <HBA_Count> (1,427)
1

>  <HBD_Count> (1,427)
2

>  <Num_RotatableBonds> (1,427)
1

>  <Name> (1,427)
Mirin.cdx

$$$$
GSK2879552.cdx
csChFnd80/05221716292D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7391    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8597    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7010    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7506    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,428)
2357

>  <Formula> (1,428)
C23H30Cl2N2O2

>  <MolWeight> (1,428)
437.4025

>  <Item Name> (1,428)
GSK2879552 2HCl

>  <Catalog Number> (1,428)
S7796

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Histone Demethylase

>  <Form> (1,428)
Dihydrochloride

>  <URL> (1,428)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

>  <CAS Number> (1,428)
1401966-69-5

>  <ALogP> (1,428)
1.586

>  <HBA_Count> (1,428)
1

>  <HBD_Count> (1,428)
1

>  <Num_RotatableBonds> (1,428)
7

>  <Name> (1,428)
GSK2879552.cdx

$$$$
Q-VD-OPh.cdx
csChFnd80/05221716292D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7164    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
2359

>  <Formula> (1,429)
C26H25F2N3O6

>  <MolWeight> (1,429)
513.4900064

>  <Item Name> (1,429)
Q-VD-Oph

>  <Catalog Number> (1,429)
S7311

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Caspase

>  <Form> (1,429)
Free Base

>  <URL> (1,429)
http://www.selleckchem.com/products/q-vd-oph.html

>  <CAS Number> (1,429)
1135695-98-5

>  <ALogP> (1,429)
3.397

>  <HBA_Count> (1,429)
6

>  <HBD_Count> (1,429)
2

>  <Num_RotatableBonds> (1,429)
11

>  <Name> (1,429)
Q-VD-OPh.cdx

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
2360

>  <Formula> (1,430)
C19H27N3O6

>  <MolWeight> (1,430)
393.43418

>  <Item Name> (1,430)
Daprodustat (GSK1278863)

>  <Catalog Number> (1,430)
S8171

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
HIF

>  <Form> (1,430)
Free Base

>  <URL> (1,430)
http://www.selleckchem.com/products/daprodustat.html

>  <CAS Number> (1,430)
960539-70-2

>  <ALogP> (1,430)
1.747

>  <HBA_Count> (1,430)
5

>  <HBD_Count> (1,430)
1

>  <Num_RotatableBonds> (1,430)
5

>  <Name> (1,430)
Daprodustat (GSK1278863).cdx

$$$$
MS023.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8960    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    4.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    7.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    7.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
2361

>  <Formula> (1,431)
C17H25N3O

>  <MolWeight> (1,431)
287.3999

>  <Item Name> (1,431)
MS023

>  <Catalog Number> (1,431)
S8112

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
Histone Methyltransferase

>  <Form> (1,431)
Free Base

>  <URL> (1,431)
http://www.selleckchem.com/products/ms023.html

>  <CAS Number> (1,431)
1831110-54-3

>  <ALogP> (1,431)
2.396

>  <HBA_Count> (1,431)
1

>  <HBD_Count> (1,431)
2

>  <Num_RotatableBonds> (1,431)
7

>  <Name> (1,431)
MS023.cdx

$$$$
CC-223.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
 16 21  2  0  0  0  0
 22 17  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
2362

>  <Formula> (1,432)
C21H27N5O3

>  <MolWeight> (1,432)
397.47078

>  <Item Name> (1,432)
CC-223

>  <Catalog Number> (1,432)
S7886

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
mTOR

>  <Form> (1,432)
Free Base

>  <URL> (1,432)
http://www.selleckchem.com/products/cc-223.html

>  <CAS Number> (1,432)
1228013-30-6

>  <ALogP> (1,432)
1.66

>  <HBA_Count> (1,432)
5

>  <HBD_Count> (1,432)
1

>  <Num_RotatableBonds> (1,432)
4

>  <Name> (1,432)
CC-223.cdx

$$$$
Vacquinol-1 dihydrochloride.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
   14.3375    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5500    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1251    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1251    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9127    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9127    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3375    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1251    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3375    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9748    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9748    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5500    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9127    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.4727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.4727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  1  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 10 19  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
2363

>  <Formula> (1,433)
C21H23Cl3N2O

>  <MolWeight> (1,433)
425.77912

>  <Item Name> (1,433)
Vacquinol-1

>  <Catalog Number> (1,433)
S7544

>  <Synonyms> (1,433)
NSC13316

>  <Target> (1,433)
JNK

>  <Form> (1,433)
dihydrochloride

>  <URL> (1,433)
http://www.selleckchem.com/products/vacquinol-1.html

>  <CAS Number> (1,433)
5428-80-8£¨free base£©

>  <ALogP> (1,433)
5.364

>  <HBA_Count> (1,433)
1

>  <HBD_Count> (1,433)
2

>  <Num_RotatableBonds> (1,433)
3

>  <Name> (1,433)
Vacquinol-1 dihydrochloride.cdx

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/05221716292D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.2124   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   15.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   15.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   15.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   17.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8337    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0461    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4710    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3022    9.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5147   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0940   10.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3022    8.4462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5105    7.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0940    7.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7187    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5105    6.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7229    9.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5147   11.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 11  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 42 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 42  1  0  0  0  0
 59 62  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  1  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  6  0  0  0
 67 69  1  0  0  0  0
 67 70  2  0  0  0  0
 64 71  1  0  0  0  0
 64 72  2  0  0  0  0
M  END
>  <Mol_ID> (1,434)
2364

>  <Formula> (1,434)
C54H74F2N6O10

>  <MolWeight> (1,434)
1005.1963664

>  <Item Name> (1,434)
Pimavanserin

>  <Catalog Number> (1,434)
S8183

>  <Synonyms> (1,434)
ACP-103

>  <Target> (1,434)
5-HT Receptor

>  <Form> (1,434)
Tartrate

>  <URL> (1,434)
http://www.selleckchem.com/products/pimavanserin.html

>  <CAS Number> (1,434)
706782-28-7

>  <ALogP> (1,434)
0.735

>  <HBA_Count> (1,434)
6

>  <HBD_Count> (1,434)
4

>  <Num_RotatableBonds> (1,434)
19

>  <Name> (1,434)
Pimavanserin (ACP-103).cdx

$$$$
BEC Hydrochloride.cdx
csChFnd80/05221716292D

 13 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9819    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,435)
2365

>  <Formula> (1,435)
C5H13BClNO4S

>  <MolWeight> (1,435)
229.49002

>  <Item Name> (1,435)
BEC Hydrochloride

>  <Catalog Number> (1,435)
S7929

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Others

>  <Form> (1,435)
hydrochloride salt

>  <URL> (1,435)
http://www.selleckchem.com/products/bec-hydrochloride.html

>  <CAS Number> (1,435)
222638-67-7

>  <ALogP> (1,435)
-2.415

>  <HBA_Count> (1,435)
0

>  <HBD_Count> (1,435)
0

>  <Num_RotatableBonds> (1,435)
6

>  <Name> (1,435)
BEC Hydrochloride.cdx

$$$$
AZD3965.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    6.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    0.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751    0.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2208    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7882    4.5131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902    2.8906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1576    4.2220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    6.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    7.3878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3402    7.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694    8.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 18  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,436)
2366

>  <Formula> (1,436)
C21H24F3N5O5S

>  <MolWeight> (1,436)
515.5059696

>  <Item Name> (1,436)
AZD3965

>  <Catalog Number> (1,436)
S7339

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Others

>  <Form> (1,436)
Free Base

>  <URL> (1,436)
http://www.selleckchem.com/products/azd3965.html

>  <CAS Number> (1,436)
1448671-31-5

>  <ALogP> (1,436)
2.066

>  <HBA_Count> (1,436)
5

>  <HBD_Count> (1,436)
1

>  <Num_RotatableBonds> (1,436)
5

>  <Name> (1,436)
AZD3965.cdx

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 25  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,437)
2367

>  <Formula> (1,437)
C29H33NO5

>  <MolWeight> (1,437)
475.57602

>  <Item Name> (1,437)
PD-1/PD-L1 inhibitor 1

>  <Catalog Number> (1,437)
S7911

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
PD-1/PD-L1

>  <Form> (1,437)
Free Base

>  <URL> (1,437)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

>  <CAS Number> (1,437)
1675201-83-8

>  <ALogP> (1,437)
2.941

>  <HBA_Count> (1,437)
4

>  <HBD_Count> (1,437)
0

>  <Num_RotatableBonds> (1,437)
9

>  <Name> (1,437)
PD-1PD-L1 inhibitor 1.cdx

$$$$
LJH685.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
2368

>  <Formula> (1,438)
C22H21F2N3O

>  <MolWeight> (1,438)
381.4184464

>  <Item Name> (1,438)
LJH685

>  <Catalog Number> (1,438)
S7870

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
S6 Kinase

>  <Form> (1,438)
Free Base

>  <URL> (1,438)
http://www.selleckchem.com/products/ljh685.html

>  <CAS Number> (1,438)
1627710-50-2

>  <ALogP> (1,438)
4.004

>  <HBA_Count> (1,438)
1

>  <HBD_Count> (1,438)
1

>  <Num_RotatableBonds> (1,438)
3

>  <Name> (1,438)
LJH685.cdx

$$$$
GSK2141795.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.1323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7696    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9199    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    8.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    7.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    7.1211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    3.1246    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,439)
2369

>  <Formula> (1,439)
C18H16Cl2F2N4O2

>  <MolWeight> (1,439)
429.2480464

>  <Item Name> (1,439)
Uprosertib (GSK2141795)

>  <Catalog Number> (1,439)
S7492

>  <Synonyms> (1,439)
GSK795

>  <Target> (1,439)
Akt

>  <Form> (1,439)
Free Base

>  <URL> (1,439)
http://www.selleckchem.com/products/gsk2141795.html

>  <CAS Number> (1,439)
1047634-65-0

>  <ALogP> (1,439)
3.531

>  <HBA_Count> (1,439)
3

>  <HBD_Count> (1,439)
2

>  <Num_RotatableBonds> (1,439)
6

>  <Name> (1,439)
GSK2141795.cdx

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    7.3084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
2370

>  <Formula> (1,440)
C19H19ClN4O3

>  <MolWeight> (1,440)
386.83216

>  <Item Name> (1,440)
Wnt agonist 1

>  <Catalog Number> (1,440)
S8178

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
Wnt/beta-catenin

>  <Form> (1,440)
Hydrochloride 

>  <URL> (1,440)
http://www.selleckchem.com/products/wnt-agonist-1.html

>  <CAS Number> (1,440)
853220-52-7(free-base)

>  <ALogP> (1,440)
3.837

>  <HBA_Count> (1,440)
5

>  <HBD_Count> (1,440)
2

>  <Num_RotatableBonds> (1,440)
5

>  <Name> (1,440)
Wnt agonist 1 HCl.cdx

$$$$
MCC950.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.1876    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5660    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5660    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502    6.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966    5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5027    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7817    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6354    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 17  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
2371

>  <Formula> (1,441)
C20H23N2NaO5S

>  <MolWeight> (1,441)
426.46179

>  <Item Name> (1,441)
MCC950(CP-456773)

>  <Catalog Number> (1,441)
S7809

>  <Synonyms> (1,441)
CP-456773

>  <Target> (1,441)
Others

>  <Form> (1,441)
Free Base

>  <URL> (1,441)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

>  <CAS Number> (1,441)
256373-96-3

>  <ALogP> (1,441)
3.521

>  <HBA_Count> (1,441)
4

>  <HBD_Count> (1,441)
1

>  <Num_RotatableBonds> (1,441)
4

>  <Name> (1,441)
MCC950.cdx

$$$$
ON123300.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 13  1  0  0  0  0
 11 32  3  0  0  0  0
M  END
>  <Mol_ID> (1,442)
2372

>  <Formula> (1,442)
C24H27N7O

>  <MolWeight> (1,442)
429.51748

>  <Item Name> (1,442)
ON123300

>  <Catalog Number> (1,442)
S8161

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
CDK

>  <Form> (1,442)
Free Base

>  <URL> (1,442)
http://www.selleckchem.com/products/on123300.html

>  <CAS Number> (1,442)
1357470-29-1

>  <ALogP> (1,442)
3.65

>  <HBA_Count> (1,442)
3

>  <HBD_Count> (1,442)
1

>  <Num_RotatableBonds> (1,442)
4

>  <Name> (1,442)
ON123300.cdx

$$$$
EPZ011989.cdx
csChFnd80/05221716292D

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    9.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    8.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    8.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4126    2.1906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  7  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  2  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 12 37  3  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
2373

>  <Formula> (1,443)
C35H52ClN5O4

>  <MolWeight> (1,443)
642.27148

>  <Item Name> (1,443)
EPZ011989

>  <Catalog Number> (1,443)
S7805

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Histone Methyltransferase

>  <Form> (1,443)
Hydrochloride

>  <URL> (1,443)
http://www.selleckchem.com/products/epz011989.html

>  <CAS Number> (1,443)
1598383-40-4(free base)

>  <ALogP> (1,443)
4.287

>  <HBA_Count> (1,443)
4

>  <HBD_Count> (1,443)
2

>  <Num_RotatableBonds> (1,443)
13

>  <Name> (1,443)
EPZ011989.cdx

$$$$
PF-06447475.cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    6.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (1,444)
2374

>  <Formula> (1,444)
C17H15N5O

>  <MolWeight> (1,444)
305.3339

>  <Item Name> (1,444)
PF-06447475

>  <Catalog Number> (1,444)
S8202

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
LRRK2

>  <Form> (1,444)
Free Base

>  <URL> (1,444)
http://www.selleckchem.com/products/pf-06447475.html

>  <CAS Number> (1,444)
1527473-33-1

>  <ALogP> (1,444)
2.33

>  <HBA_Count> (1,444)
3

>  <HBD_Count> (1,444)
1

>  <Num_RotatableBonds> (1,444)
2

>  <Name> (1,444)
PF-06447475.cdx

$$$$
Bay K 8644.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
2375

>  <Formula> (1,445)
C16H15F3N2O4

>  <MolWeight> (1,445)
356.2965096

>  <Item Name> (1,445)
Bay K 8644

>  <Catalog Number> (1,445)
S7924

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
Calcium Channel

>  <Form> (1,445)
Free Base

>  <URL> (1,445)
http://www.selleckchem.com/products/bay-k-8644.html

>  <CAS Number> (1,445)
71145-03-4

>  <ALogP> (1,445)
2.673

>  <HBA_Count> (1,445)
2

>  <HBD_Count> (1,445)
1

>  <Num_RotatableBonds> (1,445)
5

>  <Name> (1,445)
Bay K 8644.cdx

$$$$
VPS34-IN1.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,446)
2376

>  <Formula> (1,446)
C21H24ClN7O

>  <MolWeight> (1,446)
425.91456

>  <Item Name> (1,446)
VPS34-IN1

>  <Catalog Number> (1,446)
S7980

>  <Synonyms> (1,446)
Vps34-IN-1

>  <Target> (1,446)
PI3K

>  <Form> (1,446)
Free Base

>  <URL> (1,446)
http://www.selleckchem.com/products/vps34-in1.html

>  <CAS Number> (1,446)
1383716-33-3

>  <ALogP> (1,446)
3.672

>  <HBA_Count> (1,446)
5

>  <HBD_Count> (1,446)
2

>  <Num_RotatableBonds> (1,446)
8

>  <Name> (1,446)
VPS34-IN1.cdx

$$$$
AZ6102.cdx
csChFnd80/05221716292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4912    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2787    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 22 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,447)
2377

>  <Formula> (1,447)
C25H28N6O

>  <MolWeight> (1,447)
428.52942

>  <Item Name> (1,447)
AZ6102

>  <Catalog Number> (1,447)
S7767

>  <Synonyms> (1,447)
AZ-6102

>  <Target> (1,447)
PPAR

>  <Form> (1,447)
Free Base

>  <URL> (1,447)
http://www.selleckchem.com/products/az6102.html

>  <CAS Number> (1,447)
1645286-75-4

>  <ALogP> (1,447)
3.649

>  <HBA_Count> (1,447)
3

>  <HBD_Count> (1,447)
2

>  <Num_RotatableBonds> (1,447)
3

>  <Name> (1,447)
AZ6102.cdx

$$$$
Kenpaullone.cdx
csChFnd80/05221716292D

 20 23  0  0  0  0  0  0  0  0999 V2000
    8.6482    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    4.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    6.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    3.3365    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
2378

>  <Formula> (1,448)
C16H11BrN2O

>  <MolWeight> (1,448)
327.17534

>  <Item Name> (1,448)
Kenpaullone

>  <Catalog Number> (1,448)
S7917

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
CDK

>  <Form> (1,448)
Free Base

>  <URL> (1,448)
http://www.selleckchem.com/products/kenpaullone.html

>  <CAS Number> (1,448)
142273-20-9

>  <ALogP> (1,448)
3.671

>  <HBA_Count> (1,448)
1

>  <HBD_Count> (1,448)
2

>  <Num_RotatableBonds> (1,448)
0

>  <Name> (1,448)
Kenpaullone.cdx

$$$$
NSC348884.cdx
csChFnd80/05221716292D

 48 55  0  0  0  0  0  0  0  0999 V2000
    6.7406    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    7.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    4.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1838    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738    3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5382    5.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8985    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2407    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   11.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   11.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   15.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    4.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    4.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    9.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   11.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    9.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   14.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  6  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,449)
2379

>  <Formula> (1,449)
C38H40N10

>  <MolWeight> (1,449)
636.7912

>  <Item Name> (1,449)
NSC348884

>  <Catalog Number> (1,449)
S8149

>  <Synonyms> (1,449)
N/A

>  <Target> (1,449)
p53

>  <Form> (1,449)
Free Base

>  <URL> (1,449)
http://www.selleckchem.com/products/nsc348884.html

>  <CAS Number> (1,449)
81624-55-7

>  <ALogP> (1,449)
7.572

>  <HBA_Count> (1,449)
4

>  <HBD_Count> (1,449)
4

>  <Num_RotatableBonds> (1,449)
11

>  <Name> (1,449)
NSC348884.cdx

$$$$
Oclacitinib maleate.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.7273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
2380

>  <Formula> (1,450)
C19H27N5O6S

>  <MolWeight> (1,450)
453.51258

>  <Item Name> (1,450)
Oclacitinib maleate

>  <Catalog Number> (1,450)
S8195

>  <Synonyms> (1,450)
PF-03394197

>  <Target> (1,450)
JAK

>  <Form> (1,450)
maleate

>  <URL> (1,450)
http://www.selleckchem.com/products/oclacitinib-maleate.html

>  <CAS Number> (1,450)
1640292-55-2

>  <ALogP> (1,450)
1.758

>  <HBA_Count> (1,450)
6

>  <HBD_Count> (1,450)
2

>  <Num_RotatableBonds> (1,450)
7

>  <Name> (1,450)
Oclacitinib maleate.cdx

$$$$
WZB117.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 11  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,451)
2381

>  <Formula> (1,451)
C20H13FO6

>  <MolWeight> (1,451)
368.3120232

>  <Item Name> (1,451)
WZB117

>  <Catalog Number> (1,451)
S7927

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
GLUT1

>  <Form> (1,451)
Free Base

>  <URL> (1,451)
http://www.selleckchem.com/products/wzb117.html

>  <CAS Number> (1,451)
1223397-11-2

>  <ALogP> (1,451)
4.415

>  <HBA_Count> (1,451)
4

>  <HBD_Count> (1,451)
2

>  <Num_RotatableBonds> (1,451)
6

>  <Name> (1,451)
WZB117.cdx

$$$$
MLN2480.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    3.0130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4252    1.5716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1717    3.9832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.9695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3488    5.1159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,452)
2383

>  <Formula> (1,452)
C17H12Cl2F3N7O2S

>  <MolWeight> (1,452)
506.2890896

>  <Item Name> (1,452)
MLN2480

>  <Catalog Number> (1,452)
S7121

>  <Synonyms> (1,452)
BIIB-024

>  <Target> (1,452)
Raf

>  <Form> (1,452)
Free Base

>  <URL> (1,452)
http://www.selleckchem.com/products/mln2480.html

>  <CAS Number> (1,452)
1096708-71-2

>  <ALogP> (1,452)
2.932

>  <HBA_Count> (1,452)
6

>  <HBD_Count> (1,452)
3

>  <Num_RotatableBonds> (1,452)
6

>  <Name> (1,452)
MLN2480.cdx

$$$$
PF-CBP1.cdx
csChFnd80/05221716292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    3.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    5.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    8.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    9.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074    5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 18  2  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 21  1  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
2384

>  <Formula> (1,453)
C29H37ClN4O3

>  <MolWeight> (1,453)
525.08208

>  <Item Name> (1,453)
PF-CBP1 HCL

>  <Catalog Number> (1,453)
S8180

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Epigenetic Reader Domain

>  <Form> (1,453)
Hydrochloride

>  <URL> (1,453)
http://www.selleckchem.com/products/pf-cbp1.html

>  <ALogP> (1,453)
5.432

>  <HBA_Count> (1,453)
5

>  <HBD_Count> (1,453)
0

>  <Num_RotatableBonds> (1,453)
10

>  <Name> (1,453)
PF-CBP1.cdx

$$$$
Acalabrutinib.cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.2264    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   11.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   11.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   13.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   13.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   15.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   13.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    4.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    6.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5291    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9676    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3583    2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 17 18  1  0  0  0  0
 26 19  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
2385

>  <Formula> (1,454)
C26H23N7O2

>  <MolWeight> (1,454)
465.50652

>  <Item Name> (1,454)
ACP-196

>  <Catalog Number> (1,454)
S8116

>  <Synonyms> (1,454)
Acalabrutinib

>  <Target> (1,454)
BTK

>  <Form> (1,454)
Free Base

>  <URL> (1,454)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (1,454)
1420477-60-6

>  <ALogP> (1,454)
2.699

>  <HBA_Count> (1,454)
5

>  <HBD_Count> (1,454)
2

>  <Num_RotatableBonds> (1,454)
5

>  <Name> (1,454)
Acalabrutinib.cdx

$$$$
LTX-315.cdx
csChFnd80/05221716292D

105112  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177    9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   11.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   11.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   10.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2123   13.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   13.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   13.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2487    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2588    9.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5233    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1077    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3551    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3451    3.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9336    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4284    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4778   11.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2304   11.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2404   10.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8760    9.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6519   11.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5786   13.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3312   13.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1571   13.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2736    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4985    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
  2 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 53 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 10 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 27 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 69  2  0  0  0  0
 70 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 71  1  0  0  0  0
 32 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 37 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 44 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 44  2  0  0  0  0
 86 90  1  0  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 87  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
 94 96  2  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 98 99  1  0  0  0  0
 99100  2  0  0  0  0
100 94  1  0  0  0  0
 95101  2  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  2  0  0  0  0
105 95  1  0  0  0  0
M  END
>  <Mol_ID> (1,455)
2386

>  <Formula> (1,455)
C78H106N18O9

>  <MolWeight> (1,455)
1439.79144

>  <Item Name> (1,455)
LTX-315

>  <Catalog Number> (1,455)
S8199

>  <Synonyms> (1,455)
Oncopore

>  <Target> (1,455)
Others

>  <Form> (1,455)
Free Base

>  <URL> (1,455)
http://www.selleckchem.com/products/ltx-315.html

>  <CAS Number> (1,455)
1345407-05-7

>  <ALogP> (1,455)
3.102

>  <HBA_Count> (1,455)
9

>  <HBD_Count> (1,455)
18

>  <Num_RotatableBonds> (1,455)
46

>  <Name> (1,455)
LTX-315.cdx

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,456)
2387

>  <Formula> (1,456)
C22H28N4O2

>  <MolWeight> (1,456)
380.48332

>  <Item Name> (1,456)
GSK591 (EPZ015866,GSK3203591)

>  <Catalog Number> (1,456)
S8111

>  <Synonyms> (1,456)
EPZ015866, GSK3203591

>  <Target> (1,456)
Histone Methyltransferase

>  <Form> (1,456)
Free Base

>  <URL> (1,456)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

>  <CAS Number> (1,456)
1616391-87-7

>  <ALogP> (1,456)
2.467

>  <HBA_Count> (1,456)
2

>  <HBD_Count> (1,456)
3

>  <Num_RotatableBonds> (1,456)
7

>  <Name> (1,456)
GSK591 (EPZ015866, GSK3203591).cdx

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/05221716292D

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.6354    6.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    6.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    7.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    4.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    4.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6813    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    4.8883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.0034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    6.8007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6081    4.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8153    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780    2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303    3.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    3.5663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    1.8576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   10.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 35  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 12 41  3  0  0  0  0
M  END
>  <Mol_ID> (1,457)
2388

>  <Formula> (1,457)
C28H22ClF3N6O3

>  <MolWeight> (1,457)
582.9608896

>  <Item Name> (1,457)
AG-120 (Ivosidenib)

>  <Catalog Number> (1,457)
S8206

>  <Synonyms> (1,457)
Ivosidenib

>  <Target> (1,457)
Dehydrogenase

>  <Form> (1,457)
Free Base

>  <URL> (1,457)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

>  <CAS Number> (1,457)
1448347-49-6

>  <ALogP> (1,457)
3.004

>  <HBA_Count> (1,457)
5

>  <HBD_Count> (1,457)
1

>  <Num_RotatableBonds> (1,457)
7

>  <Name> (1,457)
AG-120 (Ivosidenib).cdx

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/05221716292D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,458)
2389

>  <Formula> (1,458)
C21H20F7N3O4S

>  <MolWeight> (1,458)
543.4550224

>  <Item Name> (1,458)
Bitopertin (RG1678,RO-4917838)

>  <Catalog Number> (1,458)
S8219

>  <Synonyms> (1,458)
RG1678, RO-4917838

>  <Target> (1,458)
GlyT

>  <Form> (1,458)
Free Base

>  <URL> (1,458)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

>  <CAS Number> (1,458)
845614-11-1

>  <ALogP> (1,458)
4.304

>  <HBA_Count> (1,458)
5

>  <HBD_Count> (1,458)
0

>  <Num_RotatableBonds> (1,458)
7

>  <Name> (1,458)
Bitopertin (RG1678; RO-4917838).cdx

$$$$
Halofuginone.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,459)
2390

>  <Formula> (1,459)
C16H17BrClN3O3

>  <MolWeight> (1,459)
414.68148

>  <Item Name> (1,459)
Halofuginone

>  <Catalog Number> (1,459)
S8144

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Others

>  <Form> (1,459)
Free Base

>  <URL> (1,459)
http://www.selleckchem.com/products/halofuginone.html

>  <CAS Number> (1,459)
55837-20-2

>  <ALogP> (1,459)
1.648

>  <HBA_Count> (1,459)
3

>  <HBD_Count> (1,459)
2

>  <Num_RotatableBonds> (1,459)
4

>  <Name> (1,459)
Halofuginone.cdx

$$$$
AS1842856.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
2391

>  <Formula> (1,460)
C18H22FN3O3

>  <MolWeight> (1,460)
347.3839832

>  <Item Name> (1,460)
AS1842856

>  <Catalog Number> (1,460)
S8222

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
Others

>  <Form> (1,460)
Free Base

>  <URL> (1,460)
http://www.selleckchem.com/products/as1842856.html

>  <CAS Number> (1,460)
836620-48-5

>  <ALogP> (1,460)
2.631

>  <HBA_Count> (1,460)
2

>  <HBD_Count> (1,460)
2

>  <Num_RotatableBonds> (1,460)
4

>  <Name> (1,460)
AS1842856.cdx

$$$$
HLCL-61.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1575    4.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    7.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    7.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    6.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    3.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,461)
2392

>  <Formula> (1,461)
C23H25ClN2O

>  <MolWeight> (1,461)
380.9104

>  <Item Name> (1,461)
HLCL-61 hydrochloride

>  <Catalog Number> (1,461)
S8209

>  <Synonyms> (1,461)
HLCL61

>  <Target> (1,461)
Histone Methyltransferase

>  <Form> (1,461)
Hydrochloride

>  <URL> (1,461)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

>  <CAS Number> (1,461)
1158279-20-9

>  <ALogP> (1,461)
5.364

>  <HBA_Count> (1,461)
1

>  <HBD_Count> (1,461)
1

>  <Num_RotatableBonds> (1,461)
6

>  <Name> (1,461)
HLCL-61.cdx

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    5.7876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    6.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    4.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,462)
2393

>  <Formula> (1,462)
C22H22F3N3O3S2

>  <MolWeight> (1,462)
497.5535896

>  <Item Name> (1,462)
I-BRD9 (GSK602)

>  <Catalog Number> (1,462)
S7835

>  <Synonyms> (1,462)
GSK602

>  <Target> (1,462)
Epigenetic Reader Domain

>  <Form> (1,462)
Free Base

>  <URL> (1,462)
http://www.selleckchem.com/products/i-brd9-gsk602.html

>  <CAS Number> (1,462)
1714146-59-4

>  <ALogP> (1,462)
2.779

>  <HBA_Count> (1,462)
3

>  <HBD_Count> (1,462)
1

>  <Num_RotatableBonds> (1,462)
6

>  <Name> (1,462)
I-BRD9 (GSK602).cdx

$$$$
PIK-III.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
2394

>  <Formula> (1,463)
C17H17N7

>  <MolWeight> (1,463)
319.36378

>  <Item Name> (1,463)
PIK-III

>  <Catalog Number> (1,463)
S7683

>  <Synonyms> (1,463)
VPS34-IN2

>  <Target> (1,463)
Autophagy

>  <Form> (1,463)
Free Base

>  <URL> (1,463)
http://www.selleckchem.com/products/pik-iii.html

>  <CAS Number> (1,463)
1383716-40-2

>  <ALogP> (1,463)
2.2

>  <HBA_Count> (1,463)
5

>  <HBD_Count> (1,463)
2

>  <Num_RotatableBonds> (1,463)
5

>  <Name> (1,463)
PIK-III.cdx

$$$$
SMER28.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,464)
2395

>  <Formula> (1,464)
C11H10BrN3

>  <MolWeight> (1,464)
264.1212

>  <Item Name> (1,464)
SMER28

>  <Catalog Number> (1,464)
S8240

>  <Synonyms> (1,464)
N/A

>  <Target> (1,464)
Autophagy

>  <Form> (1,464)
Free Base

>  <URL> (1,464)
http://www.selleckchem.com/products/smer28.html

>  <CAS Number> (1,464)
307538-42-7

>  <ALogP> (1,464)
3.101

>  <HBA_Count> (1,464)
2

>  <HBD_Count> (1,464)
1

>  <Num_RotatableBonds> (1,464)
3

>  <Name> (1,464)
SMER28.cdx

$$$$
RSL3.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.2638    6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    8.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    9.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8682    7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    8.6882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1536    9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    9.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    9.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8885   10.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    6.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    5.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    7.4777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 18 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,465)
2396

>  <Formula> (1,465)
C23H21ClN2O5

>  <MolWeight> (1,465)
440.87624

>  <Item Name> (1,465)
RSL3

>  <Catalog Number> (1,465)
S8155

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Ferroptosis

>  <Form> (1,465)
Free Base

>  <URL> (1,465)
http://www.selleckchem.com/products/rsl3.html

>  <CAS Number> (1,465)
1219810-16-8

>  <ALogP> (1,465)
3.558

>  <HBA_Count> (1,465)
5

>  <HBD_Count> (1,465)
1

>  <Num_RotatableBonds> (1,465)
6

>  <Name> (1,465)
RSL3.cdx

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9528    5.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8202    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6875    5.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 12 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,466)
2397

>  <Formula> (1,466)
C23H36N2O4

>  <MolWeight> (1,466)
404.54294

>  <Item Name> (1,466)
Eliglustat (Tartrate)

>  <Catalog Number> (1,466)
S7852

>  <Synonyms> (1,466)
GENZ-112638

>  <Target> (1,466)
Others

>  <Form> (1,466)
Tartrate

>  <URL> (1,466)
http://www.selleckchem.com/products/eliglustat-tartrate.html

>  <CAS Number> (1,466)
491833-29-5

>  <ALogP> (1,466)
3.808

>  <HBA_Count> (1,466)
3

>  <HBD_Count> (1,466)
2

>  <Num_RotatableBonds> (1,466)
11

>  <Name> (1,466)
Eliglustat (Tartrate).cdx

$$$$
ML264.cdx
csChFnd80/05221716292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1240    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140    3.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,467)
2398

>  <Formula> (1,467)
C17H21ClN2O4S

>  <MolWeight> (1,467)
384.87764

>  <Item Name> (1,467)
ML264

>  <Catalog Number> (1,467)
S8196

>  <Synonyms> (1,467)
CID-51003603

>  <Target> (1,467)
Others

>  <Form> (1,467)
Free Base

>  <URL> (1,467)
http://www.selleckchem.com/products/ml264.html

>  <CAS Number> (1,467)
1550008-55-3

>  <ALogP> (1,467)
1.006

>  <HBA_Count> (1,467)
4

>  <HBD_Count> (1,467)
1

>  <Num_RotatableBonds> (1,467)
5

>  <Name> (1,467)
ML264.cdx

$$$$
PRT-060318 (PRT318) 3HCl.cdx
csChFnd80/05221716292D

 28 27  0  0  0  0  0  0  0  0999 V2000
    5.9733    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8230    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5484    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1857    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.3337    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.3337    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   18.6115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,468)
2399

>  <Formula> (1,468)
C18H27Cl3N6O

>  <MolWeight> (1,468)
449.80558

>  <Item Name> (1,468)
PRT-060318 (PRT318) 3HCl

>  <Catalog Number> (1,468)
S7738

>  <Synonyms> (1,468)
PRT318

>  <Target> (1,468)
Syk

>  <Form> (1,468)
hydrochloride salt

>  <URL> (1,468)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

>  <CAS Number> (1,468)
1194961-19-7 (free base)

>  <ALogP> (1,468)
3.706

>  <HBA_Count> (1,468)
3

>  <HBD_Count> (1,468)
4

>  <Num_RotatableBonds> (1,468)
5

>  <Name> (1,468)
PRT-060318 (PRT318) 3HCl.cdx

$$$$
PD0166285.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
2400

>  <Formula> (1,469)
C26H27Cl2N5O2

>  <MolWeight> (1,469)
512.43088

>  <Item Name> (1,469)
PD0166285

>  <Catalog Number> (1,469)
S8148

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Wee1

>  <Form> (1,469)
Free Base

>  <URL> (1,469)
http://www.selleckchem.com/products/pd0166285.html

>  <CAS Number> (1,469)
185039-89-8

>  <ALogP> (1,469)
5.917

>  <HBA_Count> (1,469)
4

>  <HBD_Count> (1,469)
1

>  <Num_RotatableBonds> (1,469)
9

>  <Name> (1,469)
PD0166285.cdx

$$$$
CB1954.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
2401

>  <Formula> (1,470)
C9H8N4O5

>  <MolWeight> (1,470)
252.18362

>  <Item Name> (1,470)
CB1954

>  <Catalog Number> (1,470)
S7829

>  <Synonyms> (1,470)
Tretazicar

>  <Target> (1,470)
Others

>  <Form> (1,470)
Free Base

>  <URL> (1,470)
http://www.selleckchem.com/products/cb1954.html

>  <CAS Number> (1,470)
21919-05-1

>  <ALogP> (1,470)
0.601

>  <HBA_Count> (1,470)
1

>  <HBD_Count> (1,470)
1

>  <Num_RotatableBonds> (1,470)
4

>  <Name> (1,470)
CB1954.cdx

$$$$
BMS-582949.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    5.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    5.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6414    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  2  1  0  0  0  0
  1  2  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
2402

>  <Formula> (1,471)
C22H26N6O2

>  <MolWeight> (1,471)
406.48084

>  <Item Name> (1,471)
BMS-582949

>  <Catalog Number> (1,471)
S8124

>  <Synonyms> (1,471)
PS540446

>  <Target> (1,471)
p38 MAPK

>  <Form> (1,471)
Free Base

>  <URL> (1,471)
http://www.selleckchem.com/products/bms-582949.html

>  <CAS Number> (1,471)
623152-17-0

>  <ALogP> (1,471)
3.269

>  <HBA_Count> (1,471)
4

>  <HBD_Count> (1,471)
3

>  <Num_RotatableBonds> (1,471)
7

>  <Name> (1,471)
BMS-582949.cdx

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.9322    9.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571    9.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   11.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   10.4203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    6.0897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    5.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262    3.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   11.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7819   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   10.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9944   11.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,472)
2403

>  <Formula> (1,472)
C23H25ClN2O4S

>  <MolWeight> (1,472)
460.9736

>  <Item Name> (1,472)
Ponesimod (ACT-128800)

>  <Catalog Number> (1,472)
S8241

>  <Synonyms> (1,472)
ACT-128800

>  <Target> (1,472)
S1P Receptor

>  <Form> (1,472)
Free Base

>  <URL> (1,472)
http://www.selleckchem.com/products/ponesimod-act-128800.html

>  <CAS Number> (1,472)
854107-55-4

>  <ALogP> (1,472)
4.941

>  <HBA_Count> (1,472)
3

>  <HBD_Count> (1,472)
2

>  <Num_RotatableBonds> (1,472)
8

>  <Name> (1,472)
Ponesimod (ACT-128800).cdx

$$$$
SGI-7079.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0267    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2391    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (1,473)
2404

>  <Formula> (1,473)
C26H26FN7

>  <MolWeight> (1,473)
455.5299432

>  <Item Name> (1,473)
SGI-7079

>  <Catalog Number> (1,473)
S7847

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
VEGFR

>  <Form> (1,473)
Free Base

>  <URL> (1,473)
http://www.selleckchem.com/products/sgi-7079.html

>  <CAS Number> (1,473)
1239875-86-5

>  <ALogP> (1,473)
5.286

>  <HBA_Count> (1,473)
2

>  <HBD_Count> (1,473)
2

>  <Num_RotatableBonds> (1,473)
5

>  <Name> (1,473)
SGI-7079.cdx

$$$$
ETC-1002.cdx
csChFnd80/05221716292D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,474)
2405

>  <Formula> (1,474)
C19H36O5

>  <MolWeight> (1,474)
344.48614

>  <Item Name> (1,474)
ETC-1002

>  <Catalog Number> (1,474)
S7953

>  <Synonyms> (1,474)
Bempedoic acid|ESP-55016

>  <Target> (1,474)
AMPK

>  <Form> (1,474)
Free Base

>  <URL> (1,474)
http://www.selleckchem.com/products/etc-1002.html

>  <CAS Number> (1,474)
738606-46-7

>  <ALogP> (1,474)
5.18

>  <HBA_Count> (1,474)
2

>  <HBD_Count> (1,474)
1

>  <Num_RotatableBonds> (1,474)
14

>  <Name> (1,474)
ETC-1002.cdx

$$$$
GSK1016790A.cdx
csChFnd80/05221716292D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.8414    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8414    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0538    1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2663    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2663    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0538    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290    4.6795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290    1.8795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.4787    1.8795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.4165    3.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9290    5.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3290    5.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2041    4.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9916    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9916    2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2041    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9916    6.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7785    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4323    4.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1655    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 14  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,475)
2406

>  <Formula> (1,475)
C28H32Cl2N4O6S2

>  <MolWeight> (1,475)
655.61288

>  <Item Name> (1,475)
GSK1016790A

>  <Catalog Number> (1,475)
S8107

>  <Synonyms> (1,475)
GSK101

>  <Target> (1,475)
TRPV

>  <Form> (1,475)
Free Base

>  <CAS Number> (1,475)
942206-85-1

>  <ALogP> (1,475)
3.741

>  <HBA_Count> (1,475)
5

>  <HBD_Count> (1,475)
3

>  <Num_RotatableBonds> (1,475)
10

>  <Name> (1,475)
GSK1016790A.cdx

$$$$
Acetazolamide.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,476)
2407

>  <Formula> (1,476)
C4H6N4O3S2

>  <MolWeight> (1,476)
222.24544

>  <Item Name> (1,476)
Acetazolamide

>  <Catalog Number> (1,476)
S4506

>  <Synonyms> (1,476)
Diamox

>  <Target> (1,476)
Carbonic Anhydrase

>  <Form> (1,476)
Free Base

>  <URL> (1,476)
http://www.selleckchem.com/products/acetazolamide.html

>  <CAS Number> (1,476)
59-66-5

>  <ALogP> (1,476)
-1.329

>  <HBA_Count> (1,476)
5

>  <HBD_Count> (1,476)
2

>  <Num_RotatableBonds> (1,476)
2

>  <Name> (1,476)
Acetazolamide.cdx

$$$$
2,2,2-Tribromoethanol.cdx
csChFnd80/05221716292D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
2408

>  <Formula> (1,477)
C2H3Br3O

>  <MolWeight> (1,477)
282.75662

>  <Item Name> (1,477)
2,2,2-Tribromoethanol

>  <Catalog Number> (1,477)
S4508

>  <Synonyms> (1,477)
TBE, Tribromoethanol

>  <Target> (1,477)
Others

>  <Form> (1,477)
Free Base

>  <CAS Number> (1,477)
75-80-9

>  <ALogP> (1,477)
1.85

>  <HBA_Count> (1,477)
0

>  <HBD_Count> (1,477)
1

>  <Num_RotatableBonds> (1,477)
1

>  <Name> (1,477)
2,2,2-Tribromoethanol.cdx

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,478)
2409

>  <Formula> (1,478)
C21H30O3

>  <MolWeight> (1,478)
330.4611

>  <Item Name> (1,478)
17-Hydroxyprogesterone

>  <Catalog Number> (1,478)
S4507

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
Estrogen/progestogen Receptor

>  <Form> (1,478)
Free Base

>  <URL> (1,478)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

>  <CAS Number> (1,478)
68-96-2

>  <ALogP> (1,478)
3.124

>  <HBA_Count> (1,478)
2

>  <HBD_Count> (1,478)
0

>  <Num_RotatableBonds> (1,478)
1

>  <Name> (1,478)
17-Hydroxyprogesterone.cdx

$$$$
Pluripotin (SC1).cdx
csChFnd80/05221716292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 12  1  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,479)
2410

>  <Formula> (1,479)
C27H25F3N8O2

>  <MolWeight> (1,479)
550.5350096

>  <Item Name> (1,479)
Pluripotin (SC1)

>  <Catalog Number> (1,479)
S7752

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
ERK

>  <Form> (1,479)
Free Base

>  <URL> (1,479)
http://www.selleckchem.com/products/pluripotin-sc1.html

>  <CAS Number> (1,479)
839707-37-8

>  <ALogP> (1,479)
4.789

>  <HBA_Count> (1,479)
5

>  <HBD_Count> (1,479)
2

>  <Num_RotatableBonds> (1,479)
6

>  <Name> (1,479)
Pluripotin (SC1).cdx

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/05221716292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
2411

>  <Formula> (1,480)
C19H17F6N7O

>  <MolWeight> (1,480)
473.3749992

>  <Item Name> (1,480)
AG-221 (Enasidenib)

>  <Catalog Number> (1,480)
S8205

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
Dehydrogenase

>  <Form> (1,480)
Free Base

>  <URL> (1,480)
http://www.selleckchem.com/products/ag-221-enasidenib.html

>  <CAS Number> (1,480)
1446502-11-9

>  <ALogP> (1,480)
4.878

>  <HBA_Count> (1,480)
5

>  <HBD_Count> (1,480)
2

>  <Num_RotatableBonds> (1,480)
8

>  <Name> (1,480)
AG-221 (Enasidenib).cdx

$$$$
PRI-724.cdx
csChFnd80/05221716292D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,481)
2413

>  <Formula> (1,481)
C33H32N4O4

>  <MolWeight> (1,481)
548.63158

>  <Item Name> (1,481)
PRI-724

>  <Catalog Number> (1,481)
S8262

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
Wnt/beta-catenin

>  <Form> (1,481)
Free Base

>  <URL> (1,481)
http://www.selleckchem.com/products/pri-724.html

>  <CAS Number> (1,481)
847591-62-2

>  <ALogP> (1,481)
4.065

>  <HBA_Count> (1,481)
3

>  <HBD_Count> (1,481)
2

>  <Num_RotatableBonds> (1,481)
6

>  <Name> (1,481)
PRI-724.cdx

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (1,482)
2414

>  <Formula> (1,482)
C26H29NO2

>  <MolWeight> (1,482)
387.51396

>  <Item Name> (1,482)
4-Hydroxytamoxifen

>  <Catalog Number> (1,482)
S7827

>  <Synonyms> (1,482)
Afimoxifene

>  <Target> (1,482)
Estrogen/progestogen Receptor

>  <Form> (1,482)
Free Base

>  <URL> (1,482)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

>  <CAS Number> (1,482)
68392-35-8

>  <ALogP> (1,482)
6.077

>  <HBA_Count> (1,482)
1

>  <HBD_Count> (1,482)
1

>  <Num_RotatableBonds> (1,482)
8

>  <Name> (1,482)
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx

$$$$
PLX7904.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.6124    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    1.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    5.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7449    4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1143    4.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5469    5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    6.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2407    6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3123    2.8213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3040    7.5651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0511    3.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    3.6945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0582    5.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7728    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7929    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1351    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,483)
2415

>  <Formula> (1,483)
C24H22F2N6O3S

>  <MolWeight> (1,483)
512.5316864

>  <Item Name> (1,483)
PLX7904

>  <Catalog Number> (1,483)
S7964

>  <Synonyms> (1,483)
PB04

>  <Target> (1,483)
Raf

>  <Form> (1,483)
Free Base

>  <URL> (1,483)
http://www.selleckchem.com/products/plx7904.html

>  <CAS Number> (1,483)
1393465-84-3

>  <ALogP> (1,483)
2.291

>  <HBA_Count> (1,483)
6

>  <HBD_Count> (1,483)
2

>  <Num_RotatableBonds> (1,483)
8

>  <Name> (1,483)
PLX7904.cdx

$$$$
Chloroxylenol.cdx
csChFnd80/05221716292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,484)
2416

>  <Formula> (1,484)
C8H9ClO

>  <MolWeight> (1,484)
156.60946

>  <Item Name> (1,484)
Chloroxylenol

>  <Catalog Number> (1,484)
S4518

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
Antifection

>  <Form> (1,484)
Free Base

>  <URL> (1,484)
http://www.selleckchem.com/products/chloroxylenol.html

>  <CAS Number> (1,484)
88-04-0

>  <ALogP> (1,484)
3.224

>  <HBA_Count> (1,484)
0

>  <HBD_Count> (1,484)
1

>  <Num_RotatableBonds> (1,484)
0

>  <Name> (1,484)
Chloroxylenol.cdx

$$$$
Cefotaxime sodium.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    1.2189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,485)
2417

>  <Formula> (1,485)
C16H16N5NaO7S2

>  <MolWeight> (1,485)
477.44731

>  <Item Name> (1,485)
Cefotaxime sodium

>  <Catalog Number> (1,485)
S4517

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
Antifection

>  <Form> (1,485)
Sodium Salt

>  <URL> (1,485)
http://www.selleckchem.com/products/cefotaxime-sodium.html

>  <CAS Number> (1,485)
64485-93-4

>  <ALogP> (1,485)
-2.384

>  <HBA_Count> (1,485)
7

>  <HBD_Count> (1,485)
2

>  <Num_RotatableBonds> (1,485)
8

>  <Name> (1,485)
Cefotaxime sodium.cdx

$$$$
6-Benzylaminopurine.cdx
csChFnd80/05221716292D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,486)
2418

>  <Formula> (1,486)
C12H11N5

>  <MolWeight> (1,486)
225.24924

>  <Item Name> (1,486)
6-Benzylaminopurine

>  <Catalog Number> (1,486)
S4511

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
Others

>  <Form> (1,486)
Free Base

>  <URL> (1,486)
http://www.selleckchem.com/products/6-benzylaminopurine.html

>  <CAS Number> (1,486)
1214-39-7

>  <ALogP> (1,486)
1.693

>  <HBA_Count> (1,486)
3

>  <HBD_Count> (1,486)
2

>  <Num_RotatableBonds> (1,486)
3

>  <Name> (1,486)
6-Benzylaminopurine.cdx

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/05221716292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
2419

>  <Formula> (1,487)
C7H7NO2

>  <MolWeight> (1,487)
137.13598

>  <Item Name> (1,487)
4-Aminobenzoic acid

>  <Catalog Number> (1,487)
S4510

>  <Synonyms> (1,487)
para-Aminobenzoic acid

>  <Target> (1,487)
Others

>  <Form> (1,487)
Free Base

>  <URL> (1,487)
http://www.selleckchem.com/products/4-aminobenzoic-acid.html

>  <CAS Number> (1,487)
150-13-0

>  <ALogP> (1,487)
0.713

>  <HBA_Count> (1,487)
1

>  <HBD_Count> (1,487)
1

>  <Num_RotatableBonds> (1,487)
1

>  <Name> (1,487)
4-Aminobenzoic acid.cdx

$$$$
Fenofibric acid.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
2420

>  <Formula> (1,488)
C17H15ClO4

>  <MolWeight> (1,488)
318.7516

>  <Item Name> (1,488)
Fenofibric acid

>  <Catalog Number> (1,488)
S4527

>  <Synonyms> (1,488)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,488)
Free Base

>  <URL> (1,488)
http://www.selleckchem.com/products/fenofibric-acid.html

>  <CAS Number> (1,488)
42017-89-0

>  <ALogP> (1,488)
4.159

>  <HBA_Count> (1,488)
3

>  <HBD_Count> (1,488)
0

>  <Num_RotatableBonds> (1,488)
5

>  <Name> (1,488)
Fenofibric acid.cdx

$$$$
Fenbufen.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,489)
2421

>  <Formula> (1,489)
C16H14O3

>  <MolWeight> (1,489)
254.28056

>  <Item Name> (1,489)
Fenbufen

>  <Catalog Number> (1,489)
S4526

>  <Synonyms> (1,489)
Lederfen, CL-82204

>  <Target> (1,489)
COX

>  <Form> (1,489)
Free Base

>  <URL> (1,489)
http://www.selleckchem.com/products/fenbufen.html

>  <CAS Number> (1,489)
36330-85-5

>  <ALogP> (1,489)
2.933

>  <HBA_Count> (1,489)
2

>  <HBD_Count> (1,489)
0

>  <Num_RotatableBonds> (1,489)
5

>  <Name> (1,489)
Fenbufen.cdx

$$$$
C-DIM12.cdx
csChFnd80/05221716292D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.0178    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.9834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4604    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,490)
2422

>  <Formula> (1,490)
C23H17ClN2

>  <MolWeight> (1,490)
356.84748

>  <Item Name> (1,490)
C-DIM12

>  <Catalog Number> (1,490)
S8097

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
Immunology & Inflammation 

>  <Form> (1,490)
Free Base

>  <URL> (1,490)
http://www.selleckchem.com/products/c-dim12.html

>  <CAS Number> (1,490)
178946-89-9

>  <ALogP> (1,490)
6.339

>  <HBA_Count> (1,490)
0

>  <HBD_Count> (1,490)
2

>  <Num_RotatableBonds> (1,490)
3

>  <Name> (1,490)
C-DIM12.cdx

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/05221716292D

 95 96  0  0  0  0  0  0  0  0999 V2000
    9.9572    8.0861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4725    8.2744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2081    6.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9472    9.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725    9.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9517    6.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9632   10.0187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3675    9.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7443    4.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083   11.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2783    9.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   10.6438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7241    8.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7170   12.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3841   11.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2732   10.5090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2823   10.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3910   11.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    8.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4241    7.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175   11.8812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4457   13.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3285   10.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    9.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    9.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5823   11.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918   13.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    6.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2044   12.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    9.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   14.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   13.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   10.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9594    1.5627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.9594    0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9594    2.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3594    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9389    8.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5651    7.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309    5.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585    6.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   11.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4082    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4082    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4082    2.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0082    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8082    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0180    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0180    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0180    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6180    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4180    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1904    7.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.7056    8.1079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.4412    6.6071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.1803    8.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0056    9.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2361    6.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1848    5.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1963    9.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6006    9.3204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9774    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9415   11.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.5114    9.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9241   10.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9572    8.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.9501   12.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.6173   11.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5063   10.3425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5154   10.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6241   11.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6121    8.0535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6572    6.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3506   11.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.6788   13.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5616   10.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8084    9.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8395    9.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8154   11.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9249   12.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9789    6.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4375   12.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4410    9.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6269   14.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5288   12.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6380   10.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1721    8.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7982    6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9640    5.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7916    5.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6380   11.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2331   10.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  6  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  6  0  0  0
 19 28  1  0  0  0  0
 20 29  1  6  0  0  0
 20 26  1  0  0  0  0
 22 30  1  1  0  0  0
 26 31  1  1  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  2  0  0  0  0
 25 40  1  0  0  0  0
  3 41  1  1  0  0  0
  3 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 44  2  0  0  0  0
 34 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 51 55  2  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 56 57  1  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  1  0  0  0
 58 62  1  0  0  0  0
 63 59  1  0  0  0  0
 64 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 63 67  1  1  0  0  0
 64 68  1  0  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 66 71  1  1  0  0  0
 67 72  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  1  0  0  0
 69 75  1  0  0  0  0
 69 76  1  1  0  0  0
 70 77  1  0  0  0  0
 70 78  1  6  0  0  0
 71 79  1  0  0  0  0
 72 80  1  6  0  0  0
 72 77  1  0  0  0  0
 73 81  1  0  0  0  0
 73 82  1  6  0  0  0
 74 83  1  0  0  0  0
 75 84  1  6  0  0  0
 75 81  1  0  0  0  0
 77 85  1  1  0  0  0
 81 86  1  1  0  0  0
 83 87  1  0  0  0  0
 83 88  2  0  0  0  0
 86 89  1  0  0  0  0
 80 90  1  0  0  0  0
 58 91  1  1  0  0  0
 58 92  1  6  0  0  0
 91 93  1  0  0  0  0
 89 94  2  0  0  0  0
 89 95  1  0  0  0  0
M  END
>  <Mol_ID> (1,491)
2423

>  <Formula> (1,491)
C42H88N14O36S3

>  <MolWeight> (1,491)
1461.41532

>  <Item Name> (1,491)
Dihydrostreptomycin sulfate

>  <Catalog Number> (1,491)
S4523

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
Antifection

>  <Form> (1,491)
Free Base

>  <URL> (1,491)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

>  <CAS Number> (1,491)
5490-27-7

>  <ALogP> (1,491)
-14.916

>  <HBA_Count> (1,491)
8

>  <HBD_Count> (1,491)
24

>  <Num_RotatableBonds> (1,491)
22

>  <Name> (1,491)
Dihydrostreptomycin sulfate.cdx

$$$$
i-Inositol.cdx
csChFnd80/05221716292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,492)
2424

>  <Formula> (1,492)
C6H12O6

>  <MolWeight> (1,492)
180.15588

>  <Item Name> (1,492)
i-Inositol

>  <Catalog Number> (1,492)
S4530

>  <Synonyms> (1,492)
myo-inositol

>  <Target> (1,492)
Others

>  <Form> (1,492)
Free Base

>  <URL> (1,492)
http://www.selleckchem.com/products/i-inositol.html

>  <CAS Number> (1,492)
87-89-8

>  <ALogP> (1,492)
-3.065

>  <HBA_Count> (1,492)
0

>  <HBD_Count> (1,492)
6

>  <Num_RotatableBonds> (1,492)
0

>  <Name> (1,492)
i-Inositol.cdx

$$$$
Furazolidone.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,493)
2425

>  <Formula> (1,493)
C8H7N3O5

>  <MolWeight> (1,493)
225.15828

>  <Item Name> (1,493)
Furazolidone

>  <Catalog Number> (1,493)
S4528

>  <Synonyms> (1,493)
N/A

>  <Target> (1,493)
Others

>  <Form> (1,493)
Free Base

>  <URL> (1,493)
http://www.selleckchem.com/products/furazolidone.html

>  <CAS Number> (1,493)
67-45-8

>  <ALogP> (1,493)
1.1

>  <HBA_Count> (1,493)
4

>  <HBD_Count> (1,493)
0

>  <Num_RotatableBonds> (1,493)
3

>  <Name> (1,493)
Furazolidone.cdx

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/05221716292D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3113   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,494)
2426

>  <Formula> (1,494)
C6H13Li3O11

>  <MolWeight> (1,494)
281.98382

>  <Item Name> (1,494)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (1,494)
S4519

>  <Synonyms> (1,494)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,494)
Others

>  <Form> (1,494)
Free Base

>  <URL> (1,494)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (1,494)
6080-58-6

>  <ALogP> (1,494)
-1.875

>  <HBA_Count> (1,494)
6

>  <HBD_Count> (1,494)
0

>  <Num_RotatableBonds> (1,494)
8

>  <Name> (1,494)
Citric acid trilithium salt tetrahydrate.cdx

$$$$
4-Aminoantipyrine.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
2427

>  <Formula> (1,495)
C11H13N3O

>  <MolWeight> (1,495)
203.24042

>  <Item Name> (1,495)
4-Aminoantipyrine

>  <Catalog Number> (1,495)
S4509

>  <Synonyms> (1,495)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoant

>  <Target> (1,495)
Orhers

>  <Form> (1,495)
Free Base

>  <URL> (1,495)
http://www.selleckchem.com/products/4-aminoantipyrine.html

>  <CAS Number> (1,495)
83-07-8

>  <ALogP> (1,495)
0.021

>  <HBA_Count> (1,495)
1

>  <HBD_Count> (1,495)
1

>  <Num_RotatableBonds> (1,495)
1

>  <Name> (1,495)
4-Aminoantipyrine.cdx

$$$$
Ethylparaben.cdx
csChFnd80/05221716292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,496)
2428

>  <Formula> (1,496)
C9H10O3

>  <MolWeight> (1,496)
166.1739

>  <Item Name> (1,496)
Ethylparaben

>  <Catalog Number> (1,496)
S4525

>  <Synonyms> (1,496)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,496)
Antifection

>  <Form> (1,496)
Free Base

>  <URL> (1,496)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (1,496)
120-47-8

>  <ALogP> (1,496)
1.792

>  <HBA_Count> (1,496)
2

>  <HBD_Count> (1,496)
1

>  <Num_RotatableBonds> (1,496)
3

>  <Name> (1,496)
Ethylparaben.cdx

$$$$
Iopamidol.cdx
csChFnd80/05221716292D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6997    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,497)
2429

>  <Formula> (1,497)
C17H22I3N3O8

>  <MolWeight> (1,497)
777.08529

>  <Item Name> (1,497)
Iopamidol

>  <Catalog Number> (1,497)
S4532

>  <Synonyms> (1,497)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,497)
Others

>  <Form> (1,497)
Free Base

>  <URL> (1,497)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (1,497)
60166-93-0

>  <ALogP> (1,497)
-1.187

>  <HBA_Count> (1,497)
3

>  <HBD_Count> (1,497)
8

>  <Num_RotatableBonds> (1,497)
10

>  <Name> (1,497)
Iopamidol.cdx

$$$$
Nitrofurantoin.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
2430

>  <Formula> (1,498)
C8H6N4O5

>  <MolWeight> (1,498)
238.15704

>  <Item Name> (1,498)
Nitrofurantoin

>  <Catalog Number> (1,498)
S4536

>  <Synonyms> (1,498)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,498)
Antifection

>  <Form> (1,498)
Free Base

>  <URL> (1,498)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (1,498)
67-20-9

>  <ALogP> (1,498)
0.105

>  <HBA_Count> (1,498)
4

>  <HBD_Count> (1,498)
1

>  <Num_RotatableBonds> (1,498)
3

>  <Name> (1,498)
Nitrofurantoin.cdx

$$$$
SBI-0640756.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
  9 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
  6 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,499)
2431

>  <Formula> (1,499)
C23H14ClFN2O2

>  <MolWeight> (1,499)
404.8208632

>  <Item Name> (1,499)
SBI-0640756

>  <Catalog Number> (1,499)
S8181

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
Others

>  <Form> (1,499)
Free Base

>  <URL> (1,499)
http://www.selleckchem.com/products/sbi-0640756.html

>  <CAS Number> (1,499)
N/A

>  <ALogP> (1,499)
4.273

>  <HBA_Count> (1,499)
3

>  <HBD_Count> (1,499)
1

>  <Num_RotatableBonds> (1,499)
4

>  <Name> (1,499)
SBI-0640756.cdx

$$$$
Dehydroacetic acid.cdx
csChFnd80/05221716292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,500)
2432

>  <Formula> (1,500)
C8H8O4

>  <MolWeight> (1,500)
168.14672

>  <Item Name> (1,500)
Dehydroacetic acid

>  <Catalog Number> (1,500)
S4522

>  <Synonyms> (1,500)
Biocide 470F, Methylacetopyronone

>  <Target> (1,500)
Antifection

>  <Form> (1,500)
Free Base

>  <URL> (1,500)
http://www.selleckchem.com/products/dehydroacetic-acid.html

>  <CAS Number> (1,500)
520-45-6

>  <ALogP> (1,500)
-0.014

>  <HBA_Count> (1,500)
4

>  <HBD_Count> (1,500)
0

>  <Num_RotatableBonds> (1,500)
1

>  <Name> (1,500)
Dehydroacetic acid.cdx

$$$$
DEET.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4322    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    5.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,501)
2433

>  <Formula> (1,501)
C12H17NO

>  <MolWeight> (1,501)
191.26948

>  <Item Name> (1,501)
DEET

>  <Catalog Number> (1,501)
S4521

>  <Synonyms> (1,501)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,501)
Antifection

>  <Form> (1,501)
Free Base

>  <URL> (1,501)
http://www.selleckchem.com/products/deet.html

>  <CAS Number> (1,501)
134-62-3

>  <ALogP> (1,501)
2.427

>  <HBA_Count> (1,501)
1

>  <HBD_Count> (1,501)
0

>  <Num_RotatableBonds> (1,501)
3

>  <Name> (1,501)
DEET.cdx

$$$$
Acetylleucine.cdx
csChFnd80/05221716292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,502)
2434

>  <Formula> (1,502)
C8H15NO3

>  <MolWeight> (1,502)
173.2096

>  <Item Name> (1,502)
Acetylleucine

>  <Catalog Number> (1,502)
S4514

>  <Synonyms> (1,502)
N-acetyl-L-leucine

>  <Target> (1,502)
Others

>  <Form> (1,502)
Free Base

>  <URL> (1,502)
http://www.selleckchem.com/products/acetylleucine.html

>  <CAS Number> (1,502)
99-15-0

>  <ALogP> (1,502)
0.571

>  <HBA_Count> (1,502)
2

>  <HBD_Count> (1,502)
1

>  <Num_RotatableBonds> (1,502)
4

>  <Name> (1,502)
Acetylleucine.cdx

$$$$
Aceglutamide.cdx
csChFnd80/05221716292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,503)
2435

>  <Formula> (1,503)
C7H12N2O4

>  <MolWeight> (1,503)
188.18118

>  <Item Name> (1,503)
Aceglutamide

>  <Catalog Number> (1,503)
S4512

>  <Synonyms> (1,503)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,503)
Others

>  <Form> (1,503)
Free Base

>  <URL> (1,503)
http://www.selleckchem.com/products/aceglutamide.html

>  <CAS Number> (1,503)
2490-97-3

>  <ALogP> (1,503)
-1.587

>  <HBA_Count> (1,503)
3

>  <HBD_Count> (1,503)
2

>  <Num_RotatableBonds> (1,503)
5

>  <Name> (1,503)
Aceglutamide.cdx

$$$$
Bucetin.cdx
csChFnd80/05221716292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,504)
2436

>  <Formula> (1,504)
C12H17NO3

>  <MolWeight> (1,504)
223.26828

>  <Item Name> (1,504)
Bucetin

>  <Catalog Number> (1,504)
S4554

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
Others

>  <Form> (1,504)
Free Base

>  <URL> (1,504)
http://www.selleckchem.com/products/bucetin.html

>  <CAS Number> (1,504)
1083-57-4

>  <ALogP> (1,504)
1.236

>  <HBA_Count> (1,504)
2

>  <HBD_Count> (1,504)
2

>  <Num_RotatableBonds> (1,504)
5

>  <Name> (1,504)
Bucetin.cdx

$$$$
Bithionol.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,505)
2437

>  <Formula> (1,505)
C12H6Cl4O2S

>  <MolWeight> (1,505)
356.05184

>  <Item Name> (1,505)
Bithionol

>  <Catalog Number> (1,505)
S4552

>  <Synonyms> (1,505)
Actamer

>  <Target> (1,505)
cAMP

>  <Form> (1,505)
Free Base

>  <URL> (1,505)
http://www.selleckchem.com/products/bithionol.html

>  <CAS Number> (1,505)
97-18-7

>  <ALogP> (1,505)
6.122

>  <HBA_Count> (1,505)
0

>  <HBD_Count> (1,505)
2

>  <Num_RotatableBonds> (1,505)
2

>  <Name> (1,505)
Bithionol.cdx

$$$$
Resorcinol.cdx
csChFnd80/05221716292D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,506)
2438

>  <Formula> (1,506)
C6H6O2

>  <MolWeight> (1,506)
110.11064

>  <Item Name> (1,506)
Resorcinol

>  <Catalog Number> (1,506)
S4579

>  <Synonyms> (1,506)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,506)
Antifection

>  <Form> (1,506)
Free Base

>  <URL> (1,506)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (1,506)
108-46-3

>  <ALogP> (1,506)
1.346

>  <HBA_Count> (1,506)
0

>  <HBD_Count> (1,506)
2

>  <Num_RotatableBonds> (1,506)
0

>  <Name> (1,506)
Resorcinol.cdx

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/05221716292D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,507)
2439

>  <Formula> (1,507)
CH7ClN4

>  <MolWeight> (1,507)
110.54608

>  <Item Name> (1,507)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (1,507)
S4548

>  <Synonyms> (1,507)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,507)
Others

>  <Form> (1,507)
hydrochloride

>  <URL> (1,507)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (1,507)
1937-19-5

>  <ALogP> (1,507)
-1.098

>  <HBA_Count> (1,507)
0

>  <HBD_Count> (1,507)
3

>  <Num_RotatableBonds> (1,507)
1

>  <Name> (1,507)
Aminoguanidine (hydrochloride).cdx

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/05221716292D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,508)
2440

>  <Formula> (1,508)
C16H29N3O8

>  <MolWeight> (1,508)
391.41676

>  <Item Name> (1,508)
Diethylcarbamazine (citrate)

>  <Catalog Number> (1,508)
S4564

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Antifection

>  <Form> (1,508)
Free Base

>  <URL> (1,508)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (1,508)
1642-54-2

>  <ALogP> (1,508)
-3.918

>  <HBA_Count> (1,508)
4

>  <HBD_Count> (1,508)
0

>  <Num_RotatableBonds> (1,508)
7

>  <Name> (1,508)
Diethylcarbamazine (citrate).cdx

$$$$
Danthron.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,509)
2441

>  <Formula> (1,509)
C14H8O4

>  <MolWeight> (1,509)
240.21092

>  <Item Name> (1,509)
Danthron

>  <Catalog Number> (1,509)
S4561

>  <Synonyms> (1,509)
chrysazin, Antrapurol

>  <Target> (1,509)
Others

>  <Form> (1,509)
Free Base

>  <URL> (1,509)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (1,509)
117-10-2

>  <ALogP> (1,509)
2.324

>  <HBA_Count> (1,509)
2

>  <HBD_Count> (1,509)
2

>  <Num_RotatableBonds> (1,509)
0

>  <Name> (1,509)
Danthron.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,510)
2442

>  <Formula> (1,510)
C20H32ClNO

>  <MolWeight> (1,510)
337.92718

>  <Item Name> (1,510)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (1,510)
S4542

>  <Synonyms> (1,510)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,510)
AChR

>  <Form> (1,510)
hydrochloride

>  <URL> (1,510)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (1,510)
52-49-3

>  <ALogP> (1,510)
4.799

>  <HBA_Count> (1,510)
0

>  <HBD_Count> (1,510)
0

>  <Num_RotatableBonds> (1,510)
5

>  <Name> (1,510)
Trihexyphenidyl (hydrochloride).cdx

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/05221716292D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,511)
2443

>  <Formula> (1,511)
C14H24Cl2N2O3

>  <MolWeight> (1,511)
339.25796

>  <Item Name> (1,511)
Trimetazidine dihydrochloride

>  <Catalog Number> (1,511)
S4543

>  <Synonyms> (1,511)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,511)
Others

>  <Form> (1,511)
Dihydrochloride

>  <URL> (1,511)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (1,511)
13171-25-0

>  <ALogP> (1,511)
2.039

>  <HBA_Count> (1,511)
3

>  <HBD_Count> (1,511)
1

>  <Num_RotatableBonds> (1,511)
5

>  <Name> (1,511)
Trimetazidine (dihydrochloride).cdx

$$$$
Pantoprazole sodium.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
2444

>  <Formula> (1,512)
C16H14F2N3NaO4S

>  <MolWeight> (1,512)
405.3516364

>  <Item Name> (1,512)
Pantoprazole sodium

>  <Catalog Number> (1,512)
S4538

>  <Synonyms> (1,512)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,512)
Proton Pump

>  <Form> (1,512)
Free Base

>  <URL> (1,512)
http://www.selleckchem.com/products/pantoprazole-sodium.html

>  <CAS Number> (1,512)
138786-67-1

>  <ALogP> (1,512)
2.883

>  <HBA_Count> (1,512)
6

>  <HBD_Count> (1,512)
0

>  <Num_RotatableBonds> (1,512)
7

>  <Name> (1,512)
Pantoprazole sodium.cdx

$$$$
Salicylic acid.cdx
csChFnd80/05221716292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
2445

>  <Formula> (1,513)
C7H6O3

>  <MolWeight> (1,513)
138.12074

>  <Item Name> (1,513)
Salicylic acid

>  <Catalog Number> (1,513)
S4539

>  <Synonyms> (1,513)
2-Hydroxybenzoic acid

>  <Target> (1,513)
COX

>  <Form> (1,513)
Free Base

>  <URL> (1,513)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (1,513)
69-72-7

>  <ALogP> (1,513)
1.217

>  <HBA_Count> (1,513)
1

>  <HBD_Count> (1,513)
1

>  <Num_RotatableBonds> (1,513)
1

>  <Name> (1,513)
Salicylic acid.cdx

$$$$
BI-78D3.cdx
csChFnd80/05221716292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.1618    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    3.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0115    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0115    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    6.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    6.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030    7.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    7.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    6.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434    8.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    4.1757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    4.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    2.4116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,514)
2446

>  <Formula> (1,514)
C13H9N5O5S2

>  <MolWeight> (1,514)
379.37106

>  <Item Name> (1,514)
BI-78D3

>  <Catalog Number> (1,514)
S8201

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
JNK

>  <Form> (1,514)
Free Base

>  <URL> (1,514)
http://www.selleckchem.com/products/bi-78d3.html

>  <CAS Number> (1,514)
883065-90-5

>  <ALogP> (1,514)
2.738

>  <HBA_Count> (1,514)
5

>  <HBD_Count> (1,514)
1

>  <Num_RotatableBonds> (1,514)
4

>  <Name> (1,514)
BI-78D3.cdx

$$$$
FCCP.cdx
csChFnd80/05221716292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  3  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (1,515)
2447

>  <Formula> (1,515)
C10H5F3N4O

>  <MolWeight> (1,515)
254.1681096

>  <Item Name> (1,515)
FCCP

>  <Catalog Number> (1,515)
S8276

>  <Synonyms> (1,515)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (1,515)
ATPase

>  <Form> (1,515)
Free Base

>  <URL> (1,515)
http://www.selleckchem.com/products/fccp.html

>  <CAS Number> (1,515)
370-86-5

>  <ALogP> (1,515)
3.924

>  <HBA_Count> (1,515)
2

>  <HBD_Count> (1,515)
1

>  <Num_RotatableBonds> (1,515)
4

>  <Name> (1,515)
FCCP.cdx

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/05221716292D

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,516)
2448

>  <Formula> (1,516)
C20H22N2O7S

>  <MolWeight> (1,516)
434.46288

>  <Item Name> (1,516)
Sivelestat (ONO-5046)

>  <Catalog Number> (1,516)
S8136

>  <Synonyms> (1,516)
ONO5046, LY544349, EI546

>  <Target> (1,516)
Serine Protease

>  <Form> (1,516)
Free Base

>  <URL> (1,516)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

>  <CAS Number> (1,516)
127373-66-4

>  <ALogP> (1,516)
2.321

>  <HBA_Count> (1,516)
6

>  <HBD_Count> (1,516)
2

>  <Num_RotatableBonds> (1,516)
9

>  <Name> (1,516)
Sivelestat (ONO-5046).cdx

$$$$
FPS-ZM1.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,517)
2449

>  <Formula> (1,517)
C20H22ClNO

>  <MolWeight> (1,517)
327.84778

>  <Item Name> (1,517)
FPS-ZM1

>  <Catalog Number> (1,517)
S8185

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
Others

>  <Form> (1,517)
Free Base

>  <URL> (1,517)
http://www.selleckchem.com/products/fps-zm1.html

>  <CAS Number> (1,517)
945714-67-0

>  <ALogP> (1,517)
5.35

>  <HBA_Count> (1,517)
1

>  <HBD_Count> (1,517)
0

>  <Num_RotatableBonds> (1,517)
4

>  <Name> (1,517)
FPS-ZM1.cdx

$$$$
PF-8380.cdx
csChFnd80/05221716292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   14.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   16.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6166   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
  8 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,518)
2450

>  <Formula> (1,518)
C22H21Cl2N3O5

>  <MolWeight> (1,518)
478.32524

>  <Item Name> (1,518)
PF-8380

>  <Catalog Number> (1,518)
S8218

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
PDE

>  <Form> (1,518)
Free Base

>  <URL> (1,518)
http://www.selleckchem.com/products/pf-8380.html

>  <CAS Number> (1,518)
1144035-53-9

>  <ALogP> (1,518)
4.106

>  <HBA_Count> (1,518)
5

>  <HBD_Count> (1,518)
1

>  <Num_RotatableBonds> (1,518)
7

>  <Name> (1,518)
PF-8380.cdx

$$$$
Methylene Blue.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
2451

>  <Formula> (1,519)
C16H18ClN3S

>  <MolWeight> (1,519)
319.85222

>  <Item Name> (1,519)
Methylene Blue

>  <Catalog Number> (1,519)
S4535

>  <Synonyms> (1,519)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,519)
Others

>  <Form> (1,519)
Free Base

>  <URL> (1,519)
http://www.selleckchem.com/products/methylene-blue.html

>  <CAS Number> (1,519)
61-73-4

>  <ALogP> (1,519)
0.369

>  <HBA_Count> (1,519)
1

>  <HBD_Count> (1,519)
0

>  <Num_RotatableBonds> (1,519)
1

>  <Name> (1,519)
Methylene Blue.cdx

$$$$
APTSTAT3-9R.cdx
csChFnd80/05221716292D

362376  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8000    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    4.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1997    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    4.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997    7.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5997    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3995    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    4.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3995    7.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9997    0.3936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3995    1.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7995    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5997    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    4.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5997    7.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0686    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5033    1.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9009    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3281    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1974    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6197    1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6789    2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1571    5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1564    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8251    7.1251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.9999    5.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8262    4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244    8.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8237    9.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2221    8.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6221    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0219    8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6228    7.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0212    9.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4219    8.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8219    8.5260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.2217    8.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8226    7.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2211    9.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8233    5.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6217    8.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0219    8.5281    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   34.4219    8.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0226    7.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4212    9.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0233    5.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8926    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3279    3.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7256    3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1521    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6619    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0224    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4441    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5027    5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8221    8.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2221    8.5301    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   38.6219    8.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2228    7.1301    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   38.6213    9.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6226    7.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2235    5.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0219    8.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4221    8.5322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   42.8221    8.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4228    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8214    9.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4235    5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2928    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7281    3.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1258    3.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5523    4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0621    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4226    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8443    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9029    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2223    8.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.6223    8.5342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   47.0221    8.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6230    7.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0214    9.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6237    5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6244    4.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6250    2.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.0242    4.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.4221    8.5356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.8221    8.5362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   51.2219    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8228    7.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2213    9.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.8235    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8242    4.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.2233    5.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6219    8.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.0219    8.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4217    8.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0226    7.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   55.4211    9.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.8217    8.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.2217    8.5403    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   59.6216    8.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2224    7.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.6209    9.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.2231    5.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2238    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2245    2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2251    1.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.0216    8.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   62.4217    8.5424    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   63.8217    8.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.4224    7.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.8211    9.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.4231    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.2924    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.7277    3.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.1254    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.5519    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.0618    2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4223    2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.8439    4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9026    5.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.2219    8.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.6219    8.5444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   68.0218    8.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.6226    7.1444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   68.0211    9.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   68.0224    7.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   66.6233    5.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4218    8.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   70.8219    8.5464    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   72.2219    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.8226    7.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.2213    9.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   70.8233    5.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.6926    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.1279    3.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   71.5256    3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.9521    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4620    2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.8225    2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.2441    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.3027    5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.6221    8.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.0221    8.5485    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   76.4219    8.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0228    7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.4213    9.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   75.0235    5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0242    4.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0249    2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.0255    1.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   77.8219    8.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   79.2219    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.6218    8.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.2226    7.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   80.6211    9.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   82.0218    8.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   83.4218    8.5526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   84.8216    8.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   83.4224    7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.8209    9.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   86.2216    8.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   87.6216    8.5546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   89.0214    8.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.6222    7.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   89.0207    9.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   87.6229    5.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.4110    5.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   86.4116    3.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.6243    2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.8338    3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   88.8331    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   87.6250    1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   90.4214    8.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   91.8214    8.5566    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   93.2212    8.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.8221    7.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   93.2205    9.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   91.8227    5.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.8234    4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   91.8241    2.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   93.2232    4.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   94.6212    8.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   96.0212    8.5587    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   97.4210    8.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.0219    7.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.4203    9.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   96.0225    5.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8106    5.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   94.8112    3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   96.0239    2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.2334    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   97.2327    5.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   98.8210    8.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  100.2210    8.5607    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  101.6208    8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.2217    7.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.6201    9.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  100.2224    5.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  101.6222    5.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  100.2230    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  103.0208    8.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  104.4208    8.5628    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  105.8206    8.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.4215    7.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  105.8199    9.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  104.4222    5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.4228    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.4235    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  104.4242    1.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  107.2206    8.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  108.6206    8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  110.0204    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  108.6213    7.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  110.0197    9.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  111.4204    8.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  112.8204    8.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  114.2202    8.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  112.8211    7.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  114.2195    9.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  115.6202    8.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  117.0202    8.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  118.4200    8.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  117.0209    7.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  118.4194    9.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  119.8200    8.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  121.2200    8.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  122.6198    8.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  121.2207    7.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  122.6192    9.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  124.0198    8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  125.4198    8.5730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  126.8197    8.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  125.4205    7.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  126.8190    9.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  125.4212    5.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  128.2197    8.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  129.6197    8.5750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  131.0195    8.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.6203    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  131.0188    9.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  129.6210    5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.6217    4.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.6224    2.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  129.6231    1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  129.6237    0.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  131.0229    1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  132.4195    8.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  133.8195    8.5770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  135.2193    8.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.8201    7.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  135.2186    9.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  133.8208    5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.8215    4.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.8222    2.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  133.8229    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  133.8235    0.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  135.2227    1.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  136.6193    8.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  138.0193    8.5791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  139.4191    8.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0200    7.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  139.4184    9.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  138.0206    5.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0213    4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0220    2.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  138.0227    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  138.0234    0.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  139.4225    1.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  140.8191    8.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  142.2191    8.5811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  143.6189    8.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.2198    7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  143.6182    9.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  142.2204    5.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.2211    4.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.2218    2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  142.2225    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  142.2232    0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  143.6223    1.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  145.0189    8.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  146.4189    8.5831    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  147.8187    8.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  146.4196    7.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  147.8180    9.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  146.4203    5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  146.4209    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  146.4216    2.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  146.4223    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  146.4230    0.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  147.8221    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  149.2187    8.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  150.6187    8.5852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  152.0185    8.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.6194    7.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  152.0178    9.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  150.6201    5.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.6207    4.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.6214    2.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  150.6221    1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  150.6228    0.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  152.0219    1.5863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  153.4185    8.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  154.8185    8.5872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  156.2183    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8192    7.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  156.2176    9.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  154.8199    5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8206    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8212    2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  154.8219    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.8226    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  156.2217    1.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  157.6183    8.5886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  159.0183    8.5893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  160.4181    8.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0190    7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  160.4174    9.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  159.0197    5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0204    4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0210    2.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  159.0217    1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0224    0.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  160.4215    1.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  161.8181    8.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  163.2181    8.5913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  164.6179    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  163.2188    7.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  166.0179    8.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  164.6173    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  163.2195    5.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  163.2202    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  163.2208    2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  163.2215    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  163.2222    0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  164.6213    1.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 36  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 53  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 57  1  0  0  0  0
 55 56  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 62  1  0  0  0  0
 59 61  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 68  1  0  0  0  0
 64 66  2  0  0  0  0
 65 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 70 82  1  0  0  0  0
 70 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 73 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 77 81  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 84 89  1  0  0  0  0
 84 86  2  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 91103  1  0  0  0  0
 91 93  2  0  0  0  0
 92 94  1  0  0  0  0
 94 95  2  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 94 98  1  0  0  0  0
 97 99  1  0  0  0  0
 99100  2  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
 98102  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  1  0  0  0  0
105112  1  0  0  0  0
105107  2  0  0  0  0
106108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
109111  2  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
113115  1  0  0  0  0
114120  1  0  0  0  0
114116  2  0  0  0  0
115117  1  0  0  0  0
117118  1  0  0  0  0
117119  2  0  0  0  0
120121  1  0  0  0  0
121122  1  0  0  0  0
121123  1  0  0  0  0
122125  1  0  0  0  0
122124  2  0  0  0  0
125126  1  0  0  0  0
126127  1  0  0  0  0
126128  1  0  0  0  0
127134  1  0  0  0  0
127129  2  0  0  0  0
128130  1  0  0  0  0
130131  1  0  0  0  0
131132  1  0  0  0  0
132133  1  0  0  0  0
134135  1  0  0  0  0
135136  1  0  0  0  0
135137  1  0  0  0  0
136148  1  0  0  0  0
136138  2  0  0  0  0
137139  1  0  0  0  0
139140  2  0  0  0  0
140141  1  0  0  0  0
141142  1  0  0  0  0
142143  2  0  0  0  0
139143  1  0  0  0  0
142144  1  0  0  0  0
144145  2  0  0  0  0
145146  1  0  0  0  0
146147  2  0  0  0  0
143147  1  0  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
149151  1  0  0  0  0
150155  1  0  0  0  0
150152  2  0  0  0  0
151153  1  0  0  0  0
151154  1  0  0  0  0
155156  1  0  0  0  0
156157  1  0  0  0  0
156158  1  0  0  0  0
157169  1  0  0  0  0
157159  2  0  0  0  0
158160  1  0  0  0  0
160161  2  0  0  0  0
161162  1  0  0  0  0
162163  1  0  0  0  0
163164  2  0  0  0  0
160164  1  0  0  0  0
163165  1  0  0  0  0
165166  2  0  0  0  0
166167  1  0  0  0  0
167168  2  0  0  0  0
164168  1  0  0  0  0
169170  1  0  0  0  0
170171  1  0  0  0  0
170172  1  0  0  0  0
171178  1  0  0  0  0
171173  2  0  0  0  0
172174  1  0  0  0  0
174175  1  0  0  0  0
175176  1  0  0  0  0
176177  1  0  0  0  0
178179  1  0  0  0  0
179180  1  0  0  0  0
179181  1  0  0  0  0
180183  1  0  0  0  0
180182  2  0  0  0  0
183184  1  0  0  0  0
184185  1  0  0  0  0
184186  1  0  0  0  0
185188  1  0  0  0  0
185187  2  0  0  0  0
188189  1  0  0  0  0
189190  1  0  0  0  0
189191  1  0  0  0  0
190200  1  0  0  0  0
190192  2  0  0  0  0
191193  1  0  0  0  0
193194  2  0  0  0  0
194195  1  0  0  0  0
195196  2  0  0  0  0
196197  1  0  0  0  0
197198  2  0  0  0  0
193198  1  0  0  0  0
196199  1  0  0  0  0
200201  1  0  0  0  0
201202  1  0  0  0  0
201203  1  0  0  0  0
202209  1  0  0  0  0
202204  2  0  0  0  0
203205  1  0  0  0  0
205206  1  0  0  0  0
206207  1  0  0  0  0
206208  2  0  0  0  0
209210  1  0  0  0  0
210211  1  0  0  0  0
210212  1  0  0  0  0
211220  1  0  0  0  0
211213  2  0  0  0  0
212214  1  0  0  0  0
214215  2  0  0  0  0
215216  1  0  0  0  0
216217  2  0  0  0  0
217218  1  0  0  0  0
218219  2  0  0  0  0
214219  1  0  0  0  0
220221  1  0  0  0  0
221222  1  0  0  0  0
221223  1  0  0  0  0
222228  1  0  0  0  0
222224  2  0  0  0  0
223225  1  0  0  0  0
225226  1  0  0  0  0
225227  1  0  0  0  0
228229  1  0  0  0  0
229230  1  0  0  0  0
229231  1  0  0  0  0
230237  1  0  0  0  0
230232  2  0  0  0  0
231233  1  0  0  0  0
233234  1  0  0  0  0
234235  1  0  0  0  0
235236  1  0  0  0  0
237238  1  0  0  0  0
238239  1  0  0  0  0
238240  1  0  0  0  0
239242  1  0  0  0  0
239241  2  0  0  0  0
242243  1  0  0  0  0
243244  1  0  0  0  0
243245  1  0  0  0  0
244247  1  0  0  0  0
244246  2  0  0  0  0
247248  1  0  0  0  0
248249  1  0  0  0  0
248250  1  0  0  0  0
249252  1  0  0  0  0
249251  2  0  0  0  0
252253  1  0  0  0  0
253254  1  0  0  0  0
253255  1  0  0  0  0
254257  1  0  0  0  0
254256  2  0  0  0  0
257258  1  0  0  0  0
258259  1  0  0  0  0
258260  1  0  0  0  0
259263  1  0  0  0  0
259261  2  0  0  0  0
260262  1  0  0  0  0
263264  1  0  0  0  0
264265  1  0  0  0  0
264266  1  0  0  0  0
265274  1  0  0  0  0
265267  2  0  0  0  0
266268  1  0  0  0  0
268269  1  0  0  0  0
269270  1  0  0  0  0
270271  1  0  0  0  0
271272  1  0  0  0  0
271273  2  0  0  0  0
274275  1  0  0  0  0
275276  1  0  0  0  0
275277  1  0  0  0  0
276285  1  0  0  0  0
276278  2  0  0  0  0
277279  1  0  0  0  0
279280  1  0  0  0  0
280281  1  0  0  0  0
281282  1  0  0  0  0
282283  1  0  0  0  0
282284  2  0  0  0  0
285286  1  0  0  0  0
286287  1  0  0  0  0
286288  1  0  0  0  0
287296  1  0  0  0  0
287289  2  0  0  0  0
288290  1  0  0  0  0
290291  1  0  0  0  0
291292  1  0  0  0  0
292293  1  0  0  0  0
293294  1  0  0  0  0
293295  2  0  0  0  0
296297  1  0  0  0  0
297298  1  0  0  0  0
297299  1  0  0  0  0
298307  1  0  0  0  0
298300  2  0  0  0  0
299301  1  0  0  0  0
301302  1  0  0  0  0
302303  1  0  0  0  0
303304  1  0  0  0  0
304305  1  0  0  0  0
304306  2  0  0  0  0
307308  1  0  0  0  0
308309  1  0  0  0  0
308310  1  0  0  0  0
309318  1  0  0  0  0
309311  2  0  0  0  0
310312  1  0  0  0  0
312313  1  0  0  0  0
313314  1  0  0  0  0
314315  1  0  0  0  0
315316  1  0  0  0  0
315317  2  0  0  0  0
318319  1  0  0  0  0
319320  1  0  0  0  0
319321  1  0  0  0  0
320329  1  0  0  0  0
320322  2  0  0  0  0
321323  1  0  0  0  0
323324  1  0  0  0  0
324325  1  0  0  0  0
325326  1  0  0  0  0
326327  1  0  0  0  0
326328  2  0  0  0  0
329330  1  0  0  0  0
330331  1  0  0  0  0
330332  1  0  0  0  0
331340  1  0  0  0  0
331333  2  0  0  0  0
332334  1  0  0  0  0
334335  1  0  0  0  0
335336  1  0  0  0  0
336337  1  0  0  0  0
337338  1  0  0  0  0
337339  2  0  0  0  0
340341  1  0  0  0  0
341342  1  0  0  0  0
341343  1  0  0  0  0
342351  1  0  0  0  0
342344  2  0  0  0  0
343345  1  0  0  0  0
345346  1  0  0  0  0
346347  1  0  0  0  0
347348  1  0  0  0  0
348349  1  0  0  0  0
348350  2  0  0  0  0
351352  1  0  0  0  0
352353  1  0  0  0  0
352354  1  0  0  0  0
353355  1  0  0  0  0
353356  2  0  0  0  0
354357  1  0  0  0  0
357358  1  0  0  0  0
358359  1  0  0  0  0
359360  1  0  0  0  0
360361  1  0  0  0  0
360362  2  0  0  0  0
M  END
>  <Mol_ID> (1,520)
2452

>  <Formula> (1,520)
C223H330N80O51

>  <MolWeight> (1,520)
4947.5117

>  <Item Name> (1,520)
APTSTAT3-9R

>  <Catalog Number> (1,520)
S8197

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
STAT

>  <Form> (1,520)
Free Base

>  <URL> (1,520)
http://www.selleckchem.com/products/aptstat3-9r.html

>  <CAS Number> (1,520)
C223H330N80O51

>  <ALogP> (1,520)
-24.945

>  <HBA_Count> (1,520)
45

>  <HBD_Count> (1,520)
74

>  <Num_RotatableBonds> (1,520)
170

>  <Name> (1,520)
APTSTAT3-9R.cdx

$$$$
Idramantone.cdx
csChFnd80/05221716292D

 12 14  0  0  0  0  0  0  0  0999 V2000
    1.3305    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.1348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0601    4.1540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8689    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    4.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,521)
2453

>  <Formula> (1,521)
C10H14O2

>  <MolWeight> (1,521)
166.21696

>  <Item Name> (1,521)
Idramantone

>  <Catalog Number> (1,521)
S4529

>  <Synonyms> (1,521)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (1,521)
Immunology & Inflammation related

>  <Form> (1,521)
Free Base

>  <URL> (1,521)
http://www.selleckchem.com/products/idramantone.html

>  <CAS Number> (1,521)
20098-14-0

>  <ALogP> (1,521)
0.783

>  <HBA_Count> (1,521)
1

>  <HBD_Count> (1,521)
0

>  <Num_RotatableBonds> (1,521)
0

>  <Name> (1,521)
Idramantone.cdx

$$$$
Eprodisate (disodium).cdx
csChFnd80/05221716292D

 13 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.4549    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9375    0.5278    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.7200    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3573    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,522)
2454

>  <Formula> (1,522)
C3H6Na2O6S2

>  <MolWeight> (1,522)
248.18568

>  <Item Name> (1,522)
Eprodisate (disodium)

>  <Catalog Number> (1,522)
S4567

>  <Synonyms> (1,522)
NC-503

>  <Target> (1,522)
Others

>  <Form> (1,522)
Free Base

>  <URL> (1,522)
http://www.selleckchem.com/products/eprodisate-disodium.html

>  <CAS Number> (1,522)
36589-58-9

>  <ALogP> (1,522)
-5.437

>  <HBA_Count> (1,522)
0

>  <HBD_Count> (1,522)
0

>  <Num_RotatableBonds> (1,522)
4

>  <Name> (1,522)
Eprodisate (disodium).cdx

$$$$
IC261.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    7.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    5.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    8.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    7.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 18 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,523)
2455

>  <Formula> (1,523)
C18H17NO4

>  <MolWeight> (1,523)
311.33188

>  <Item Name> (1,523)
IC261

>  <Catalog Number> (1,523)
S8237

>  <Synonyms> (1,523)
SU-5607

>  <Target> (1,523)
Casein Kinase

>  <Form> (1,523)
Free Base

>  <URL> (1,523)
http://www.selleckchem.com/products/ic261.html

>  <CAS Number> (1,523)
186611-52-9

>  <ALogP> (1,523)
2.681

>  <HBA_Count> (1,523)
4

>  <HBD_Count> (1,523)
1

>  <Num_RotatableBonds> (1,523)
4

>  <Name> (1,523)
IC261.cdx

$$$$
BI-7273.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2456

>  <Formula> (1,524)
C20H23N3O3

>  <MolWeight> (1,524)
353.41492

>  <Item Name> (1,524)
BI-7273

>  <Catalog Number> (1,524)
S8179

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
Epigenetic Reader Domain

>  <Form> (1,524)
Free Base

>  <URL> (1,524)
http://www.selleckchem.com/products/bi-7273.html

>  <CAS Number> (1,524)
1883429-21-7

>  <ALogP> (1,524)
1.301

>  <HBA_Count> (1,524)
4

>  <HBD_Count> (1,524)
0

>  <Num_RotatableBonds> (1,524)
5

>  <Name> (1,524)
BI-7273.cdx

$$$$
MI-136.cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   14.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   14.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   14.9488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,525)
2457

>  <Formula> (1,525)
C23H21F3N6S

>  <MolWeight> (1,525)
470.5132496

>  <Item Name> (1,525)
MI-136

>  <Catalog Number> (1,525)
S7815

>  <Synonyms> (1,525)
N/A

>  <Target> (1,525)
Androgen Receptor

>  <Form> (1,525)
Free Base

>  <URL> (1,525)
http://www.selleckchem.com/products/mi-136.html

>  <CAS Number> (1,525)
1628316-74-4

>  <ALogP> (1,525)
4.886

>  <HBA_Count> (1,525)
2

>  <HBD_Count> (1,525)
2

>  <Num_RotatableBonds> (1,525)
6

>  <Name> (1,525)
MI-136.cdx

$$$$
GSK481.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.9378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    2.9378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5918    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    5.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147    3.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147    5.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2788    5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5577    5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7041    3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9830    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9693    5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904    5.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  6  0  0  0
  8 13  2  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
2458

>  <Formula> (1,526)
C21H19N3O4

>  <MolWeight> (1,526)
377.39326

>  <Item Name> (1,526)
GSK481

>  <Catalog Number> (1,526)
S8169

>  <Synonyms> (1,526)
N/A

>  <Target> (1,526)
TNF-alpha

>  <Form> (1,526)
Free Base

>  <URL> (1,526)
http://www.selleckchem.com/products/gsk481.html

>  <CAS Number> (1,526)
1622849-58-4

>  <ALogP> (1,526)
2.545

>  <HBA_Count> (1,526)
5

>  <HBD_Count> (1,526)
1

>  <Num_RotatableBonds> (1,526)
4

>  <Name> (1,526)
GSK481.cdx

$$$$
A-366.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    1.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2817    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3987    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    3.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  5  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,527)
2459

>  <Formula> (1,527)
C19H27N3O2

>  <MolWeight> (1,527)
329.43658

>  <Item Name> (1,527)
A-366

>  <Catalog Number> (1,527)
S7572

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
Histone Methyltransferase

>  <Form> (1,527)
Free Base

>  <URL> (1,527)
http://www.selleckchem.com/products/a-366.html

>  <CAS Number> (1,527)
1527503-11-2

>  <ALogP> (1,527)
2.467

>  <HBA_Count> (1,527)
3

>  <HBD_Count> (1,527)
1

>  <Num_RotatableBonds> (1,527)
6

>  <Name> (1,527)
A-366.cdx

$$$$
Carsalam.cdx
csChFnd80/05221716292D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2460

>  <Formula> (1,528)
C8H5NO3

>  <MolWeight> (1,528)
163.1302

>  <Item Name> (1,528)
Carsalam

>  <Catalog Number> (1,528)
S4555

>  <Synonyms> (1,528)
Carbonylsalicylamide

>  <Target> (1,528)
Antifection

>  <Form> (1,528)
Free Base

>  <URL> (1,528)
http://www.selleckchem.com/products/carsalam.html

>  <CAS Number> (1,528)
2037-95-8

>  <ALogP> (1,528)
1.212

>  <HBA_Count> (1,528)
3

>  <HBD_Count> (1,528)
1

>  <Num_RotatableBonds> (1,528)
0

>  <Name> (1,528)
Carsalam.cdx

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
2461

>  <Formula> (1,529)
C12H18O2

>  <MolWeight> (1,529)
194.27012

>  <Item Name> (1,529)
Hexylresorcinol

>  <Catalog Number> (1,529)
S4571

>  <Synonyms> (1,529)
4-Hexylresorcinol

>  <Target> (1,529)
Tyrosinase

>  <Form> (1,529)
Free Base

>  <URL> (1,529)
http://www.selleckchem.com/products/hexylresorcinol.html

>  <CAS Number> (1,529)
136-77-6

>  <ALogP> (1,529)
4.113

>  <HBA_Count> (1,529)
0

>  <HBD_Count> (1,529)
2

>  <Num_RotatableBonds> (1,529)
5

>  <Name> (1,529)
S4571 Hexylresorcinol.cdx

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
   12.2829    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0855    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2748    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1015    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3233    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7069    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9072    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1345    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9691    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5318    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5480    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9550    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7698    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9713    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1978    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4072    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6330    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.1129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.1129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
2462

>  <Formula> (1,530)
C22H28Cl2F3N3OS

>  <MolWeight> (1,530)
510.4434296

>  <Item Name> (1,530)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (1,530)
S4569

>  <Synonyms> (1,530)
Prolixin

>  <Target> (1,530)
Dopamine Receptor

>  <Form> (1,530)
dihydrochloride

>  <URL> (1,530)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (1,530)
146-56-5

>  <ALogP> (1,530)
5.199

>  <HBA_Count> (1,530)
0

>  <HBD_Count> (1,530)
1

>  <Num_RotatableBonds> (1,530)
7

>  <Name> (1,530)
S4569 Fluphenazine (dihydrochloride).cdx

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/05221716292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
2463

>  <Formula> (1,531)
C9H19NO4

>  <MolWeight> (1,531)
205.25146

>  <Item Name> (1,531)
DL-Panthenol

>  <Catalog Number> (1,531)
S4566

>  <Synonyms> (1,531)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,531)
Others

>  <Form> (1,531)
Free Base

>  <URL> (1,531)
http://www.selleckchem.com/products/dl-panthenol.html

>  <CAS Number> (1,531)
16485-10-2

>  <ALogP> (1,531)
-1.266

>  <HBA_Count> (1,531)
1

>  <HBD_Count> (1,531)
4

>  <Num_RotatableBonds> (1,531)
6

>  <Name> (1,531)
S4566 DL-Panthenol.cdx

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/05221716292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,532)
2464

>  <Formula> (1,532)
C9H5I2NO

>  <MolWeight> (1,532)
396.95104

>  <Item Name> (1,532)
Diiodohydroxyquinoline

>  <Catalog Number> (1,532)
S4565

>  <Synonyms> (1,532)
Iodoquinol

>  <Target> (1,532)
Antifection

>  <Form> (1,532)
Free Base

>  <URL> (1,532)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

>  <CAS Number> (1,532)
83-73-8

>  <ALogP> (1,532)
2.93

>  <HBA_Count> (1,532)
1

>  <HBD_Count> (1,532)
1

>  <Num_RotatableBonds> (1,532)
0

>  <Name> (1,532)
S4565 Diiodohydroxyquinoline.cdx

$$$$
S4559 Cloxiquine.cdx
csChFnd80/05221716292D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,533)
2465

>  <Formula> (1,533)
C9H6ClNO

>  <MolWeight> (1,533)
179.60304

>  <Item Name> (1,533)
Cloxiquine

>  <Catalog Number> (1,533)
S4559

>  <Synonyms> (1,533)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (1,533)
Antifection

>  <Form> (1,533)
Free Base

>  <URL> (1,533)
http://www.selleckchem.com/products/cloxiquine.html

>  <CAS Number> (1,533)
130-16-5

>  <ALogP> (1,533)
2.438

>  <HBA_Count> (1,533)
1

>  <HBD_Count> (1,533)
1

>  <Num_RotatableBonds> (1,533)
0

>  <Name> (1,533)
S4559 Cloxiquine.cdx

$$$$
S4558 Citiolone.cdx
csChFnd80/05221716292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    2.1644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4131    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    3.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    4.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
2466

>  <Formula> (1,534)
C6H9NO2S

>  <MolWeight> (1,534)
159.20616

>  <Item Name> (1,534)
Citiolone

>  <Catalog Number> (1,534)
S4558

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
Others

>  <Form> (1,534)
Free Base

>  <URL> (1,534)
http://www.selleckchem.com/products/citiolone.html

>  <CAS Number> (1,534)
1195-16-0

>  <ALogP> (1,534)
-0.345

>  <HBA_Count> (1,534)
2

>  <HBD_Count> (1,534)
1

>  <Num_RotatableBonds> (1,534)
1

>  <Name> (1,534)
S4558 Citiolone.cdx

$$$$
S4556 Carzenide.cdx
csChFnd80/05221716292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.4038    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    7.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    7.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,535)
2467

>  <Formula> (1,535)
C7H7NO4S

>  <MolWeight> (1,535)
201.19978

>  <Item Name> (1,535)
Carzenide

>  <Catalog Number> (1,535)
S4556

>  <Synonyms> (1,535)
4-Sulfamoylbenzoic acid

>  <Target> (1,535)
Others

>  <Form> (1,535)
Free Base

>  <URL> (1,535)
http://www.selleckchem.com/products/carzenide.html

>  <CAS Number> (1,535)
138-41-0

>  <ALogP> (1,535)
0.164

>  <HBA_Count> (1,535)
3

>  <HBD_Count> (1,535)
1

>  <Num_RotatableBonds> (1,535)
2

>  <Name> (1,535)
S4556 Carzenide.cdx

$$$$
S4553 Bronopol.cdx
csChFnd80/05221716292D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.3523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
2468

>  <Formula> (1,536)
C3H6BrNO4

>  <MolWeight> (1,536)
199.98804

>  <Item Name> (1,536)
Bronopol

>  <Catalog Number> (1,536)
S4553

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
Antifection

>  <Form> (1,536)
Free Base

>  <URL> (1,536)
http://www.selleckchem.com/products/bronopol.html

>  <CAS Number> (1,536)
52-51-7

>  <ALogP> (1,536)
0.056

>  <HBA_Count> (1,536)
0

>  <HBD_Count> (1,536)
2

>  <Num_RotatableBonds> (1,536)
3

>  <Name> (1,536)
S4553 Bronopol.cdx

$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/05221716292D

 27 26  0  0  0  0  0  0  0  0999 V2000
    9.4172    3.5797    0.0000 Sb  0  5  0  0  0  0  0  0  0  0  0  0
    8.0455    3.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786    3.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1342    4.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619    2.0117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9031    5.1797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1201    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    2.0117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4776    5.1797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3496    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    7.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    3.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    2.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.5639    0.0000 Sb  0  5  0  0  0  0  0  0  0  0  0  0
    4.2351    4.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    7.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221    3.5996    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.0860    3.6187    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2469

>  <Formula> (1,537)
C8H10K2O15Sb2

>  <MolWeight> (1,537)
667.8726

>  <Item Name> (1,537)
Antimonyl (potassium tartrate trihydrate)

>  <Catalog Number> (1,537)
S4549

>  <Synonyms> (1,537)
Tartar emetic

>  <Target> (1,537)
Others

>  <Form> (1,537)
Free Base

>  <URL> (1,537)
http://www.selleckchem.com/products/antimonyl-potassium-tartrate-trihydrate.html

>  <CAS Number> (1,537)
28300-74-5

>  <ALogP> (1,537)
-1.744

>  <HBA_Count> (1,537)
12

>  <HBD_Count> (1,537)
0

>  <Num_RotatableBonds> (1,537)
0

>  <Name> (1,537)
S4549 Antimonyl (potassium tartrate trihydrate).cdx

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/05221716292D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,538)
2470

>  <Formula> (1,538)
C10H16O

>  <MolWeight> (1,538)
152.23344

>  <Item Name> (1,538)
(+)-Camphor

>  <Catalog Number> (1,538)
S4516

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
TRPV

>  <Form> (1,538)
Free Base

>  <URL> (1,538)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (1,538)
464-49-3

>  <ALogP> (1,538)
2.075

>  <HBA_Count> (1,538)
1

>  <HBD_Count> (1,538)
0

>  <Num_RotatableBonds> (1,538)
0

>  <Name> (1,538)
S4516 (+)-Camphor.cdx

$$$$
S4594 Cephalothin.cdx
csChFnd80/05221716292D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,539)
2471

>  <Formula> (1,539)
C16H15N2NaO6S2

>  <MolWeight> (1,539)
418.41987

>  <Item Name> (1,539)
Cephalothin

>  <Catalog Number> (1,539)
S4594

>  <Synonyms> (1,539)
Cefalotin

>  <Target> (1,539)
Antifection

>  <Form> (1,539)
Free Base

>  <URL> (1,539)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (1,539)
58-71-9

>  <ALogP> (1,539)
-1.067

>  <HBA_Count> (1,539)
4

>  <HBD_Count> (1,539)
1

>  <Num_RotatableBonds> (1,539)
7

>  <Name> (1,539)
S4594 Cephalothin.cdx

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,540)
2472

>  <Formula> (1,540)
C23H29ClO4

>  <MolWeight> (1,540)
404.92696

>  <Item Name> (1,540)
Chlormadinone acetate

>  <Catalog Number> (1,540)
S4593

>  <Synonyms> (1,540)
Gestafortin

>  <Target> (1,540)
Estrogen/progestogen 

>  <Form> (1,540)
Free Base

>  <URL> (1,540)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (1,540)
302-22-7

>  <ALogP> (1,540)
3.428

>  <HBA_Count> (1,540)
4

>  <HBD_Count> (1,540)
0

>  <Num_RotatableBonds> (1,540)
3

>  <Name> (1,540)
S4593 Chlormadinone acetate.cdx

$$$$
Tyloxapol.cdx
csChFnd80/05221716292D

 65 62  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9368    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023    0.0350    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673    0.1050    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   10.8123    3.7100    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   14.3473    2.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  3 46  1  0  0  0  0
 10 47  1  0  0  0  0
 17 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (1,541)
2473

>  <Formula> (1,541)
C51H80O6R5

>  <MolWeight> (1,541)
789.1773

>  <Item Name> (1,541)
Tyloxapol

>  <Catalog Number> (1,541)
S4578

>  <Synonyms> (1,541)
Triton WR1339

>  <Target> (1,541)
Others

>  <Form> (1,541)
Free Base

>  <URL> (1,541)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (1,541)
25301-02-4

>  <ALogP> (1,541)
16.58

>  <HBA_Count> (1,541)
3

>  <HBD_Count> (1,541)
3

>  <Num_RotatableBonds> (1,541)
22

>  <Name> (1,541)
Tyloxapol.cdx

$$$$
Halothane.cdx
csChFnd80/05221716292D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,542)
2474

>  <Formula> (1,542)
C2HBrClF3

>  <MolWeight> (1,542)
197.3815496

>  <Item Name> (1,542)
Halothane

>  <Catalog Number> (1,542)
S4570

>  <Synonyms> (1,542)
Narcotane

>  <Target> (1,542)
Others

>  <Form> (1,542)
Free Base

>  <URL> (1,542)
http://www.selleckchem.com/products/halothane.html

>  <CAS Number> (1,542)
151-67-7

>  <ALogP> (1,542)
2.509

>  <HBA_Count> (1,542)
0

>  <HBD_Count> (1,542)
0

>  <Num_RotatableBonds> (1,542)
1

>  <Name> (1,542)
Halothane.cdx

$$$$
Terpin (hydrate).cdx
csChFnd80/05221716292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1758    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    3.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,543)
2475

>  <Formula> (1,543)
C10H22O3

>  <MolWeight> (1,543)
190.27988

>  <Item Name> (1,543)
Terpin (hydrate)

>  <Catalog Number> (1,543)
S4577

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
Others

>  <Form> (1,543)
Free Base

>  <URL> (1,543)
http://www.selleckchem.com/products/terpin-hydrate.html

>  <CAS Number> (1,543)
2451-01-6

>  <ALogP> (1,543)
1.174

>  <HBA_Count> (1,543)
0

>  <HBD_Count> (1,543)
0

>  <Num_RotatableBonds> (1,543)
1

>  <Name> (1,543)
Terpin (hydrate).cdx

$$$$
Triacetin.cdx
csChFnd80/05221716292D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,544)
2476

>  <Formula> (1,544)
C9H14O6

>  <MolWeight> (1,544)
218.20386

>  <Item Name> (1,544)
Triacetin

>  <Catalog Number> (1,544)
S4581

>  <Synonyms> (1,544)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,544)
Others

>  <Form> (1,544)
Free Base

>  <URL> (1,544)
http://www.selleckchem.com/products/triacetin.html

>  <CAS Number> (1,544)
102-76-1

>  <ALogP> (1,544)
-0.271

>  <HBA_Count> (1,544)
6

>  <HBD_Count> (1,544)
0

>  <Num_RotatableBonds> (1,544)
8

>  <Name> (1,544)
Triacetin.cdx

$$$$
Xylitol.cdx
csChFnd80/05221716292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
2477

>  <Formula> (1,545)
C5H12O5

>  <MolWeight> (1,545)
152.14578

>  <Item Name> (1,545)
Xylitol

>  <Catalog Number> (1,545)
S4546

>  <Synonyms> (1,545)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,545)
Others

>  <Form> (1,545)
Free Base

>  <URL> (1,545)
http://www.selleckchem.com/products/xylitol.html

>  <CAS Number> (1,545)
87-99-0

>  <ALogP> (1,545)
-2.43

>  <HBA_Count> (1,545)
0

>  <HBD_Count> (1,545)
5

>  <Num_RotatableBonds> (1,545)
4

>  <Name> (1,545)
Xylitol.cdx

$$$$
Urethane.cdx
csChFnd80/05221716292D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
2478

>  <Formula> (1,546)
C3H7NO2

>  <MolWeight> (1,546)
89.09318

>  <Item Name> (1,546)
Urethane

>  <Catalog Number> (1,546)
S4544

>  <Synonyms> (1,546)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,546)
Others

>  <Form> (1,546)
Free Base

>  <URL> (1,546)
http://www.selleckchem.com/products/urethane.html

>  <CAS Number> (1,546)
51-79-6

>  <ALogP> (1,546)
0.159

>  <HBA_Count> (1,546)
2

>  <HBD_Count> (1,546)
1

>  <Num_RotatableBonds> (1,546)
2

>  <Name> (1,546)
Urethane.cdx

$$$$
GSK2292767.cdx
csChFnd80/05221716292D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   11.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   11.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   12.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2492   13.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   13.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1492   12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3492   12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   14.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    5.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    6.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  1  0  0  0
 29 32  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,547)
2479

>  <Formula> (1,547)
C24H28N6O5S

>  <MolWeight> (1,547)
512.58132

>  <Item Name> (1,547)
GSK2292767

>  <Catalog Number> (1,547)
S7938

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
PI3K

>  <Form> (1,547)
Free Base

>  <URL> (1,547)
http://www.selleckchem.com/products/gsk2292767.html

>  <CAS Number> (1,547)
1254036-66-2

>  <ALogP> (1,547)
1.692

>  <HBA_Count> (1,547)
8

>  <HBD_Count> (1,547)
2

>  <Num_RotatableBonds> (1,547)
7

>  <Name> (1,547)
GSK2292767.cdx

$$$$
AMG337.cdx
csChFnd80/05221716292D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.9676   13.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   11.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   10.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   10.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797    9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   10.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   14.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    7.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254    7.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    8.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    6.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    5.2914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5365    3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    4.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    3.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    1.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4147    2.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    5.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    4.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
2480

>  <Formula> (1,548)
C23H22FN7O3

>  <MolWeight> (1,548)
463.4642832

>  <Item Name> (1,548)
AMG 337

>  <Catalog Number> (1,548)
S8167

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
c-Met

>  <Form> (1,548)
Free Base

>  <URL> (1,548)
http://www.selleckchem.com/products/amg-337.html

>  <CAS Number> (1,548)
1173699-31-4

>  <ALogP> (1,548)
1.188

>  <HBA_Count> (1,548)
7

>  <HBD_Count> (1,548)
0

>  <Num_RotatableBonds> (1,548)
7

>  <Name> (1,548)
AMG337.cdx

$$$$
SKF96365.cdx
csChFnd80/05221716292D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1326    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   10.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    9.2820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,549)
2482

>  <Formula> (1,549)
C22H27ClN2O3

>  <MolWeight> (1,549)
402.91438

>  <Item Name> (1,549)
SKF96365

>  <Catalog Number> (1,549)
S7999

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Calcium Channel

>  <Form> (1,549)
Hydrochloride

>  <URL> (1,549)
http://www.selleckchem.com/products/skf96365.html

>  <CAS Number> (1,549)
130495-35-1

>  <ALogP> (1,549)
4.114

>  <HBA_Count> (1,549)
4

>  <HBD_Count> (1,549)
0

>  <Num_RotatableBonds> (1,549)
10

>  <Name> (1,549)
SKF96365.cdx

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/05221716292D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,550)
2483

>  <Formula> (1,550)
C7H8O

>  <MolWeight> (1,550)
108.13782

>  <Item Name> (1,550)
Benzyl alcohol

>  <Catalog Number> (1,550)
S4600

>  <Synonyms> (1,550)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,550)
Others

>  <Form> (1,550)
Free Base

>  <URL> (1,550)
http://www.selleckchem.com/products/benzyl-alcohol.html

>  <CAS Number> (1,550)
100-51-6

>  <ALogP> (1,550)
1.225

>  <HBA_Count> (1,550)
0

>  <HBD_Count> (1,550)
1

>  <Num_RotatableBonds> (1,550)
1

>  <Name> (1,550)
S4600 Benzyl alcohol.cdx

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/05221716292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
2484

>  <Formula> (1,551)
C14H12O2

>  <MolWeight> (1,551)
212.24388

>  <Item Name> (1,551)
Benzyl benzoate

>  <Catalog Number> (1,551)
S4599

>  <Synonyms> (1,551)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (1,551)
Others

>  <Form> (1,551)
Free Base

>  <URL> (1,551)
http://www.selleckchem.com/products/benzyl-benzoate.html

>  <CAS Number> (1,551)
120-51-4

>  <ALogP> (1,551)
3.268

>  <HBA_Count> (1,551)
2

>  <HBD_Count> (1,551)
0

>  <Num_RotatableBonds> (1,551)
4

>  <Name> (1,551)
S4599 Benzyl benzoate.cdx

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/05221716292D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    8.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2824    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
2485

>  <Formula> (1,552)
C36H42ClN3O6

>  <MolWeight> (1,552)
648.18818

>  <Item Name> (1,552)
Lercanidipine (hydrochloride)

>  <Catalog Number> (1,552)
S4597

>  <Synonyms> (1,552)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,552)
Calcium Channel

>  <Form> (1,552)
hydrochloride

>  <URL> (1,552)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (1,552)
132866-11-6

>  <ALogP> (1,552)
6.514

>  <HBA_Count> (1,552)
4

>  <HBD_Count> (1,552)
1

>  <Num_RotatableBonds> (1,552)
14

>  <Name> (1,552)
S4597 Lercanidipine (hydrochloride).cdx

$$$$
S4596 Cefixime.cdx
csChFnd80/05221716292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   10.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,553)
2486

>  <Formula> (1,553)
C16H15N5O7S2

>  <MolWeight> (1,553)
453.4496

>  <Item Name> (1,553)
Cefixime

>  <Catalog Number> (1,553)
S4596

>  <Synonyms> (1,553)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,553)
Antifection

>  <Form> (1,553)
Free Base

>  <URL> (1,553)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (1,553)
79350-37-1

>  <ALogP> (1,553)
-0.651

>  <HBA_Count> (1,553)
7

>  <HBD_Count> (1,553)
2

>  <Num_RotatableBonds> (1,553)
8

>  <Name> (1,553)
S4596 Cefixime.cdx

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/05221716292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,554)
2487

>  <Formula> (1,554)
C14H13N8NaO4S3

>  <MolWeight> (1,554)
476.48899

>  <Item Name> (1,554)
Cefazolin Sodium

>  <Catalog Number> (1,554)
S4595

>  <Synonyms> (1,554)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,554)
Antifection

>  <Form> (1,554)
Free Base

>  <URL> (1,554)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (1,554)
27164-46-1

>  <ALogP> (1,554)
-2.807

>  <HBA_Count> (1,554)
7

>  <HBD_Count> (1,554)
1

>  <Num_RotatableBonds> (1,554)
7

>  <Name> (1,554)
S4595 Cefazolin (sodium).cdx

$$$$
S4591 Nitroxoline.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,555)
2488

>  <Formula> (1,555)
C9H6N2O3

>  <MolWeight> (1,555)
190.15554

>  <Item Name> (1,555)
Nitroxoline

>  <Catalog Number> (1,555)
S4591

>  <Synonyms> (1,555)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,555)
Topoisomerase

>  <Form> (1,555)
Free Base

>  <URL> (1,555)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (1,555)
4008-48-4

>  <ALogP> (1,555)
1.668

>  <HBA_Count> (1,555)
1

>  <HBD_Count> (1,555)
1

>  <Num_RotatableBonds> (1,555)
1

>  <Name> (1,555)
S4591 Nitroxoline.cdx

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,556)
2489

>  <Formula> (1,556)
C13H13N3O5S2

>  <MolWeight> (1,556)
355.38942

>  <Item Name> (1,556)
Succinylsulfathiazole

>  <Catalog Number> (1,556)
S4585

>  <Synonyms> (1,556)
Succinylsulphathiazole

>  <Target> (1,556)
Antifection

>  <Form> (1,556)
Free Base

>  <URL> (1,556)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (1,556)
116-43-8

>  <ALogP> (1,556)
0.28

>  <HBA_Count> (1,556)
5

>  <HBD_Count> (1,556)
2

>  <Num_RotatableBonds> (1,556)
7

>  <Name> (1,556)
S4585 Succinylsulfathiazole.cdx

$$$$
S4584 Butylparaben.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
2490

>  <Formula> (1,557)
C11H14O3

>  <MolWeight> (1,557)
194.22706

>  <Item Name> (1,557)
Butylparaben

>  <Catalog Number> (1,557)
S4584

>  <Synonyms> (1,557)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,557)
Antifection

>  <Form> (1,557)
Free Base

>  <URL> (1,557)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (1,557)
94-26-8

>  <ALogP> (1,557)
2.772

>  <HBA_Count> (1,557)
2

>  <HBD_Count> (1,557)
1

>  <Num_RotatableBonds> (1,557)
5

>  <Name> (1,557)
S4584 Butylparaben.cdx

$$$$
S4583 Butamben.cdx
csChFnd80/05221716292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
2491

>  <Formula> (1,558)
C11H15NO2

>  <MolWeight> (1,558)
193.2423

>  <Item Name> (1,558)
Butamben

>  <Catalog Number> (1,558)
S4583

>  <Synonyms> (1,558)
Butyl 4-aminobenzoate

>  <Target> (1,558)
Others

>  <Form> (1,558)
Free Base

>  <URL> (1,558)
http://www.selleckchem.com/products/butamben.html

>  <CAS Number> (1,558)
94-25-7

>  <ALogP> (1,558)
2.267

>  <HBA_Count> (1,558)
2

>  <HBD_Count> (1,558)
1

>  <Num_RotatableBonds> (1,558)
5

>  <Name> (1,558)
S4583 Butamben.cdx

$$$$
S4580 Hydroquinone.cdx
csChFnd80/05221716292D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2042    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
2492

>  <Formula> (1,559)
C6H6O2

>  <MolWeight> (1,559)
110.11064

>  <Item Name> (1,559)
Hydroquinone

>  <Catalog Number> (1,559)
S4580

>  <Synonyms> (1,559)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,559)
ROS

>  <Form> (1,559)
Free Base

>  <URL> (1,559)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (1,559)
123-31-9

>  <ALogP> (1,559)
1.346

>  <HBA_Count> (1,559)
0

>  <HBD_Count> (1,559)
2

>  <Num_RotatableBonds> (1,559)
0

>  <Name> (1,559)
S4580 Hydroquinone.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,560)
2493

>  <Formula> (1,560)
C13H12N2O3S

>  <MolWeight> (1,560)
276.31098

>  <Item Name> (1,560)
Sulfabenzamide

>  <Catalog Number> (1,560)
S4576

>  <Synonyms> (1,560)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,560)
Antifection

>  <Form> (1,560)
Free Base

>  <URL> (1,560)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (1,560)
127-71-9

>  <ALogP> (1,560)
1.442

>  <HBA_Count> (1,560)
3

>  <HBD_Count> (1,560)
2

>  <Num_RotatableBonds> (1,560)
3

>  <Name> (1,560)
S4576 Sulfabenzamide.cdx

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/05221716292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    3.6536    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,561)
2494

>  <Formula> (1,561)
C7H9ClN2O

>  <MolWeight> (1,561)
172.61216

>  <Item Name> (1,561)
Pralidoxime (chloride)

>  <Catalog Number> (1,561)
S4575

>  <Synonyms> (1,561)
2-PAM (chloride)

>  <Target> (1,561)
AChR

>  <Form> (1,561)
Free Base

>  <URL> (1,561)
http://www.selleckchem.com/products/pralidoxime-chloride.html

>  <CAS Number> (1,561)
51-15-0

>  <ALogP> (1,561)
-1.122

>  <HBA_Count> (1,561)
1

>  <HBD_Count> (1,561)
0

>  <Num_RotatableBonds> (1,561)
1

>  <Name> (1,561)
S4575 Pralidoxime (chloride).cdx

$$$$
Cefuroxime sodium.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,562)
2495

>  <Formula> (1,562)
C16H15N4NaO8S

>  <MolWeight> (1,562)
446.36707

>  <Item Name> (1,562)
Cefuroxime sodium

>  <Catalog Number> (1,562)
S4620

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
Antifection

>  <Form> (1,562)
Free Base

>  <URL> (1,562)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (1,562)
56238-63-2

>  <ALogP> (1,562)
-1.877

>  <HBA_Count> (1,562)
7

>  <HBD_Count> (1,562)
2

>  <Num_RotatableBonds> (1,562)
8

>  <Name> (1,562)
Cefuroxime sodium.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/05221716292D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,563)
2496

>  <Formula> (1,563)
C20H27ClN2O4

>  <MolWeight> (1,563)
394.89238

>  <Item Name> (1,563)
Itopride hydrochloride

>  <Catalog Number> (1,563)
S4619

>  <Synonyms> (1,563)
Ganaton, HSR803

>  <Target> (1,563)
AChR

>  <Form> (1,563)
hydrochloride

>  <URL> (1,563)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (1,563)
122892-31-3

>  <ALogP> (1,563)
3.093

>  <HBA_Count> (1,563)
4

>  <HBD_Count> (1,563)
1

>  <Num_RotatableBonds> (1,563)
9

>  <Name> (1,563)
S4619 Itopride hydrochloride.cdx

$$$$
S4574 Piperazine.cdx
csChFnd80/05221716292D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,564)
2497

>  <Formula> (1,564)
C4H10N2

>  <MolWeight> (1,564)
86.1356

>  <Item Name> (1,564)
Piperazine

>  <Catalog Number> (1,564)
S4574

>  <Synonyms> (1,564)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (1,564)
GABA Receptor

>  <Form> (1,564)
Free Base

>  <URL> (1,564)
http://www.selleckchem.com/products/piperazine.html

>  <CAS Number> (1,564)
110-85-0

>  <ALogP> (1,564)
-0.795

>  <HBA_Count> (1,564)
0

>  <HBD_Count> (1,564)
2

>  <Num_RotatableBonds> (1,564)
0

>  <Name> (1,564)
S4574 Piperazine.cdx

$$$$
Sisomicin sulfate.cdx
csChFnd80/05221716292D

 87 86  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   10.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832    9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832    8.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6956   10.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1205   10.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956   11.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956    6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    5.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3329    9.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3329    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5454    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7578    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7578    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5454   10.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5454   11.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1205    7.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9702    7.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9702   10.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1827    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1827    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3951    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6075    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6075    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3951   10.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3951   11.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6075    6.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0075    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8200   10.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0324    9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    1.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    0.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    2.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5599    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3502    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    1.4681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    2.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8148    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498    1.6220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498    0.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498    3.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8547    1.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6450    1.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8436    1.6949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8436    0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8436    3.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4484    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2387    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  1  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  6  0  0  0
 12 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  6  0  0  0
 24 28  1  6  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 37 39  1  1  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 38  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 47 48  1  6  0  0  0
 43 49  1  6  0  0  0
 45 50  1  6  0  0  0
 46 51  1  1  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 57 58  1  6  0  0  0
 55 59  1  6  0  0  0
 55 60  1  1  0  0  0
 56 61  1  1  0  0  0
 61 62  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  2  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  2  0  0  0  0
 68 72  2  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  2  0  0  0  0
 73 77  2  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  2  0  0  0  0
 78 82  2  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  2  0  0  0  0
 83 87  2  0  0  0  0
M  END
>  <Mol_ID> (1,565)
2498

>  <Formula> (1,565)
C38H84N10O34S5

>  <MolWeight> (1,565)
1385.44516

>  <Item Name> (1,565)
Sisomicin sulfate

>  <Catalog Number> (1,565)
S4540

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
Antifectio

>  <Form> (1,565)
Free Base

>  <URL> (1,565)
http://www.selleckchem.com/products/sisomicin-sulfate.html

>  <CAS Number> (1,565)
53179-09-2

>  <ALogP> (1,565)
-12.405

>  <HBA_Count> (1,565)
8

>  <HBD_Count> (1,565)
14

>  <Num_RotatableBonds> (1,565)
12

>  <Name> (1,565)
Sisomicin sulfate.cdx

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/05221716292D

 29 27  0  0  0  0  0  0  0  0999 V2000
   12.1800    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3909    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3909    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6079    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9633    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6079    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8242    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.0427    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8273    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2522    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0427    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2522    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2518    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4592    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0433    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4592    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0433    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9715    9.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5715    9.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,566)
2499

>  <Formula> (1,566)
C20H28Cl3N3O3

>  <MolWeight> (1,566)
464.81362

>  <Item Name> (1,566)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (1,566)
S4589

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
Transferase,Histone 

>  <Form> (1,566)
dihydrochloride dihydrate

>  <URL> (1,566)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

>  <CAS Number> (1,566)
6398-98-7

>  <ALogP> (1,566)
5.109

>  <HBA_Count> (1,566)
1

>  <HBD_Count> (1,566)
2

>  <Num_RotatableBonds> (1,566)
6

>  <Name> (1,566)
S4589 Amodiaquin (dihydrochloride dihydrate).cdx

$$$$
NQDI-1.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  6 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,567)
2500

>  <Formula> (1,567)
C19H13NO4

>  <MolWeight> (1,567)
319.31082

>  <Item Name> (1,567)
NQDI-1

>  <Catalog Number> (1,567)
S8289

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Caspase

>  <Form> (1,567)
Free Base

>  <URL> (1,567)
http://www.selleckchem.com/products/nqdi-1.html

>  <CAS Number> (1,567)
175026-96-7

>  <ALogP> (1,567)
2.469

>  <HBA_Count> (1,567)
4

>  <HBD_Count> (1,567)
1

>  <Num_RotatableBonds> (1,567)
3

>  <Name> (1,567)
NQDI-1.cdx

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.8674    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    5.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    3.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    1.8081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    7.3408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    3.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    4.9134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    4.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 17  1  0  0  0  0
  3 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
2502

>  <Formula> (1,568)
C13H6Cl6O2

>  <MolWeight> (1,568)
406.90354

>  <Item Name> (1,568)
Hexachlorophene

>  <Catalog Number> (1,568)
S4632

>  <Synonyms> (1,568)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,568)
Potassium Channel

>  <Form> (1,568)
Free Base

>  <URL> (1,568)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (1,568)
70-30-4

>  <ALogP> (1,568)
7.307

>  <HBA_Count> (1,568)
0

>  <HBD_Count> (1,568)
2

>  <Num_RotatableBonds> (1,568)
2

>  <Name> (1,568)
S4632 Hexachlorophene.cdx

$$$$
S4630 Diazoxide.cdx
csChFnd80/05221716292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,569)
2503

>  <Formula> (1,569)
C8H7ClN2O2S

>  <MolWeight> (1,569)
230.67138

>  <Item Name> (1,569)
Diazoxide

>  <Catalog Number> (1,569)
S4630

>  <Synonyms> (1,569)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,569)
Potassium Channel

>  <Form> (1,569)
Free Base

>  <URL> (1,569)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (1,569)
364-98-7

>  <ALogP> (1,569)
1.196

>  <HBA_Count> (1,569)
3

>  <HBD_Count> (1,569)
1

>  <Num_RotatableBonds> (1,569)
0

>  <Name> (1,569)
S4630 Diazoxide.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
2504

>  <Formula> (1,570)
C23H21ClO3

>  <MolWeight> (1,570)
380.86404

>  <Item Name> (1,570)
Chlorotrianisene

>  <Catalog Number> (1,570)
S4629

>  <Synonyms> (1,570)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,570)
Estrogen/progestogen Receptor

>  <Form> (1,570)
Free Base

>  <URL> (1,570)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (1,570)
569-57-3

>  <ALogP> (1,570)
5.614

>  <HBA_Count> (1,570)
3

>  <HBD_Count> (1,570)
0

>  <Num_RotatableBonds> (1,570)
6

>  <Name> (1,570)
S4629 Chlorotrianisene.cdx

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/05221716292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,571)
2505

>  <Formula> (1,571)
C23H20N2O3S

>  <MolWeight> (1,571)
404.4815

>  <Item Name> (1,571)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (1,571)
S4628

>  <Synonyms> (1,571)
G-28315, NSC 75925

>  <Target> (1,571)
COX

>  <Form> (1,571)
Free Base

>  <URL> (1,571)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (1,571)
57-96-5

>  <ALogP> (1,571)
3.434

>  <HBA_Count> (1,571)
3

>  <HBD_Count> (1,571)
0

>  <Num_RotatableBonds> (1,571)
6

>  <Name> (1,571)
S4628 (+-)-Sulfinpyrazone.cdx

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/05221716292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1838    2.1437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,572)
2506

>  <Formula> (1,572)
C7H11NO2

>  <MolWeight> (1,572)
141.16774

>  <Item Name> (1,572)
Ethosuximide

>  <Catalog Number> (1,572)
S4626

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Calcium Channel

>  <Form> (1,572)
Free Base

>  <URL> (1,572)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (1,572)
77-67-8

>  <ALogP> (1,572)
0.543

>  <HBA_Count> (1,572)
2

>  <HBD_Count> (1,572)
1

>  <Num_RotatableBonds> (1,572)
1

>  <Name> (1,572)
S4626 ETHOSUXIMIDE.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    9.8597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    8.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    5.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    3.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,573)
2507

>  <Formula> (1,573)
C17H20ClNO6S

>  <MolWeight> (1,573)
401.8618

>  <Item Name> (1,573)
Fenoldopam (mesylate)

>  <Catalog Number> (1,573)
S4618

>  <Synonyms> (1,573)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,573)
Dopamine Receptor

>  <Form> (1,573)
mesylate

>  <URL> (1,573)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (1,573)
67227-57-0

>  <ALogP> (1,573)
2.639

>  <HBA_Count> (1,573)
0

>  <HBD_Count> (1,573)
4

>  <Num_RotatableBonds> (1,573)
1

>  <Name> (1,573)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    7.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    7.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    8.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,574)
2508

>  <Formula> (1,574)
C18H28BrNO2

>  <MolWeight> (1,574)
370.32442

>  <Item Name> (1,574)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (1,574)
S4617

>  <Synonyms> (1,574)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,574)
AChR

>  <Form> (1,574)
hydrobromide

>  <URL> (1,574)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (1,574)
6700-34-1

>  <ALogP> (1,574)
3.958

>  <HBA_Count> (1,574)
1

>  <HBD_Count> (1,574)
0

>  <Num_RotatableBonds> (1,574)
1

>  <Name> (1,574)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
S4616 Nandrolone decanoate.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3327    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3327    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6672    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    2.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672    4.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776    3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9005    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    7.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3290    5.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    7.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    9.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9407    9.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3639   10.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6984   11.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1219   12.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4562   12.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9012   14.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    1.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    3.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,575)
2509

>  <Formula> (1,575)
C28H44O3

>  <MolWeight> (1,575)
428.64716

>  <Item Name> (1,575)
Nandrolone decanoate

>  <Catalog Number> (1,575)
S4616

>  <Synonyms> (1,575)
Deca Durabolin, 19-Nortestosterone decanoate, Retabolil

>  <Target> (1,575)
Others

>  <Form> (1,575)
Free Base

>  <URL> (1,575)
http://www.selleckchem.com/products/nandrolone-decanoate.html

>  <CAS Number> (1,575)
360-70-3

>  <ALogP> (1,575)
7.506

>  <HBA_Count> (1,575)
3

>  <HBD_Count> (1,575)
0

>  <Num_RotatableBonds> (1,575)
10

>  <Name> (1,575)
S4616 Nandrolone decanoate.cdx

$$$$
Tubercidin.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,576)
2510

>  <Formula> (1,576)
C11H14N4O4

>  <MolWeight> (1,576)
266.25326

>  <Item Name> (1,576)
Tubercidin

>  <Catalog Number> (1,576)
S8095

>  <Synonyms> (1,576)
7-deaza-adenosine

>  <Target> (1,576)
DNA/RNA Synthesis

>  <Form> (1,576)
Free Base

>  <URL> (1,576)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (1,576)
69-33-0

>  <ALogP> (1,576)
-1.103

>  <HBA_Count> (1,576)
3

>  <HBD_Count> (1,576)
4

>  <Num_RotatableBonds> (1,576)
2

>  <Name> (1,576)
Tubercidin.cdx

$$$$
L755507.cdx
csChFnd80/05221716292D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4485    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,577)
2511

>  <Formula> (1,577)
C30H40N4O6S

>  <MolWeight> (1,577)
584.7268

>  <Item Name> (1,577)
L755507

>  <Catalog Number> (1,577)
S7974

>  <Synonyms> (1,577)
N/A

>  <Target> (1,577)
Adrenergic Receptor

>  <Form> (1,577)
Free Base

>  <URL> (1,577)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (1,577)
159182-43-1

>  <ALogP> (1,577)
4.413

>  <HBA_Count> (1,577)
4

>  <HBD_Count> (1,577)
6

>  <Num_RotatableBonds> (1,577)
17

>  <Name> (1,577)
L755507.cdx

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/05221716292D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    5.4918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,578)
2512

>  <Formula> (1,578)
C6H15ClF2N2O3

>  <MolWeight> (1,578)
236.6447064

>  <Item Name> (1,578)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (1,578)
S4582

>  <Synonyms> (1,578)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,578)
Decarboxylase

>  <Form> (1,578)
hydrochloride hydrate

>  <URL> (1,578)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (1,578)
96020-91-6

>  <ALogP> (1,578)
-3.046

>  <HBA_Count> (1,578)
1

>  <HBD_Count> (1,578)
2

>  <Num_RotatableBonds> (1,578)
5

>  <Name> (1,578)
S4582 Eflornithine  hydrochloride  hydrate.cdx

$$$$
S4615 Modafinil.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    6.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8987    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8511    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    6.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    7.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  7 14  1  0  0  0  0
  5  7  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,579)
2514

>  <Formula> (1,579)
C15H15NO2S

>  <MolWeight> (1,579)
273.3501

>  <Item Name> (1,579)
Modafinil

>  <Catalog Number> (1,579)
S4615

>  <Synonyms> (1,579)
Provigil, Modiodal, Sparlon

>  <Target> (1,579)
Others

>  <Form> (1,579)
Free Base

>  <URL> (1,579)
http://www.selleckchem.com/products/modafinil.html

>  <CAS Number> (1,579)
68693-11-8

>  <ALogP> (1,579)
1.733

>  <HBA_Count> (1,579)
2

>  <HBD_Count> (1,579)
1

>  <Num_RotatableBonds> (1,579)
5

>  <Name> (1,579)
S4615 Modafinil.cdx

$$$$
S4640 Lesinurad.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,580)
2515

>  <Formula> (1,580)
C17H14BrN3O2S

>  <MolWeight> (1,580)
404.28096

>  <Item Name> (1,580)
Lesinurad

>  <Catalog Number> (1,580)
S4640

>  <Synonyms> (1,580)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,580)
Others

>  <Form> (1,580)
Free Base

>  <URL> (1,580)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (1,580)
878672-00-5

>  <ALogP> (1,580)
4.257

>  <HBA_Count> (1,580)
3

>  <HBD_Count> (1,580)
0

>  <Num_RotatableBonds> (1,580)
5

>  <Name> (1,580)
S4640 Lesinurad.cdx

$$$$
S4612 Dapson.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,581)
2517

>  <Formula> (1,581)
C12H12N2O2S

>  <MolWeight> (1,581)
248.30088

>  <Item Name> (1,581)
Dapson

>  <Catalog Number> (1,581)
S4612

>  <Synonyms> (1,581)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (1,581)
Antifection

>  <Form> (1,581)
Free Base

>  <URL> (1,581)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (1,581)
80-08-0

>  <ALogP> (1,581)
1.439

>  <HBA_Count> (1,581)
2

>  <HBD_Count> (1,581)
2

>  <Num_RotatableBonds> (1,581)
2

>  <Name> (1,581)
S4612 Dapson.cdx

$$$$
S4610 Mebendazole.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,582)
2518

>  <Formula> (1,582)
C16H13N3O3

>  <MolWeight> (1,582)
295.29272

>  <Item Name> (1,582)
Mebendazole

>  <Catalog Number> (1,582)
S4610

>  <Synonyms> (1,582)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,582)
Antifection

>  <Form> (1,582)
Free Base

>  <URL> (1,582)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (1,582)
31431-39-7

>  <ALogP> (1,582)
3.055

>  <HBA_Count> (1,582)
4

>  <HBD_Count> (1,582)
2

>  <Num_RotatableBonds> (1,582)
4

>  <Name> (1,582)
S4610 Mebendazole.cdx

$$$$
S4605 Folic acid.cdx
csChFnd80/05221716292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,583)
2519

>  <Formula> (1,583)
C19H19N7O6

>  <MolWeight> (1,583)
441.39746

>  <Item Name> (1,583)
Folic acid

>  <Catalog Number> (1,583)
S4605

>  <Synonyms> (1,583)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,583)
Vitamin

>  <Form> (1,583)
Free Base

>  <URL> (1,583)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (1,583)
59-30-3

>  <ALogP> (1,583)
-0.232

>  <HBA_Count> (1,583)
7

>  <HBD_Count> (1,583)
4

>  <Num_RotatableBonds> (1,583)
9

>  <Name> (1,583)
S4605 Folic acid.cdx

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,584)
2520

>  <Formula> (1,584)
C18H20FN3O4R

>  <MolWeight> (1,584)
361.3675032

>  <Item Name> (1,584)
Levofloxacin hydrate

>  <Catalog Number> (1,584)
S4604

>  <Synonyms> (1,584)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (1,584)
Topoisomerase

>  <Form> (1,584)
hydrate

>  <URL> (1,584)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (1,584)
138199-71-0

>  <ALogP> (1,584)
-0.64

>  <HBA_Count> (1,584)
3

>  <HBD_Count> (1,584)
0

>  <Num_RotatableBonds> (1,584)
2

>  <Name> (1,584)
S4604 Levofloxacin hydrate.cdx

$$$$
S4603 Gallic acid.cdx
csChFnd80/05221716292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
2521

>  <Formula> (1,585)
C7H6O5

>  <MolWeight> (1,585)
170.11954

>  <Item Name> (1,585)
Gallic acid

>  <Catalog Number> (1,585)
S4603

>  <Synonyms> (1,585)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,585)
ROS

>  <Form> (1,585)
Free Base

>  <URL> (1,585)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (1,585)
149-91-7

>  <ALogP> (1,585)
0.733

>  <HBA_Count> (1,585)
1

>  <HBD_Count> (1,585)
3

>  <Num_RotatableBonds> (1,585)
1

>  <Name> (1,585)
S4603 Gallic acid.cdx

$$$$
S4609 Diflunisal.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,586)
2522

>  <Formula> (1,586)
C13H8F2O3

>  <MolWeight> (1,586)
250.1976264

>  <Item Name> (1,586)
Diflunisal

>  <Catalog Number> (1,586)
S4609

>  <Synonyms> (1,586)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,586)
COX

>  <Form> (1,586)
Free Base

>  <URL> (1,586)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (1,586)
22494-42-4

>  <ALogP> (1,586)
3.147

>  <HBA_Count> (1,586)
1

>  <HBD_Count> (1,586)
1

>  <Num_RotatableBonds> (1,586)
2

>  <Name> (1,586)
S4609 Diflunisal.cdx

$$$$
S4638 Desogestrel.cdx
csChFnd80/05221716292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (1,587)
2523

>  <Formula> (1,587)
C22H30O

>  <MolWeight> (1,587)
310.473

>  <Item Name> (1,587)
Desogestrel

>  <Catalog Number> (1,587)
S4638

>  <Synonyms> (1,587)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,587)
Estrogen/progestogen Receptor

>  <Form> (1,587)
Free Base

>  <URL> (1,587)
http://www.selleckchem.com/products/desogestrel.html

>  <CAS Number> (1,587)
54024-22-5

>  <ALogP> (1,587)
5.828

>  <HBA_Count> (1,587)
0

>  <HBD_Count> (1,587)
0

>  <Num_RotatableBonds> (1,587)
1

>  <Name> (1,587)
S4638 Desogestrel.cdx

$$$$
Kobe0065.cdx
csChFnd80/05221716292D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,588)
2524

>  <Formula> (1,588)
C15H11ClF3N5O4S

>  <MolWeight> (1,588)
449.7921496

>  <Item Name> (1,588)
Kobe0065

>  <Catalog Number> (1,588)
S8303

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
Rho

>  <Form> (1,588)
Free Base

>  <URL> (1,588)
http://www.selleckchem.com/products/kobe0065.html

>  <CAS Number> (1,588)
436133-68-5

>  <ALogP> (1,588)
5.921

>  <HBA_Count> (1,588)
0

>  <HBD_Count> (1,588)
3

>  <Num_RotatableBonds> (1,588)
8

>  <Name> (1,588)
Kobe0065.cdx

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/05221716292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.4674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  7  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,589)
2526

>  <Formula> (1,589)
C26H26N6O2S

>  <MolWeight> (1,589)
486.58864

>  <Item Name> (1,589)
Olmutinib (HM61713, BI 1482694)

>  <Catalog Number> (1,589)
S8294

>  <Synonyms> (1,589)
BI 1482694, HM61713, HM71224

>  <Target> (1,589)
EGFR

>  <Form> (1,589)
Free Base

>  <URL> (1,589)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

>  <CAS Number> (1,589)
1353550-13-6

>  <ALogP> (1,589)
5.449

>  <HBA_Count> (1,589)
4

>  <HBD_Count> (1,589)
2

>  <Num_RotatableBonds> (1,589)
7

>  <Name> (1,589)
Olmutinib (HM61713, BI 1482694).cdx

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.1582    3.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1582    4.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    2.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8155    2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    5.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5003    5.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.3276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1582    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,590)
2527

>  <Formula> (1,590)
C6H9NO6

>  <MolWeight> (1,590)
191.13876

>  <Item Name> (1,590)
Isosorbide Mononitrate

>  <Catalog Number> (1,590)
S4633

>  <Synonyms> (1,590)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,590)
Others

>  <Form> (1,590)
Free Base

>  <URL> (1,590)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

>  <CAS Number> (1,590)
16051-77-7

>  <ALogP> (1,590)
1.003

>  <HBA_Count> (1,590)
3

>  <HBD_Count> (1,590)
1

>  <Num_RotatableBonds> (1,590)
2

>  <Name> (1,590)
S4633 Isosorbide Mononitrate.cdx

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/05221716292D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    5.3638    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,591)
2528

>  <Formula> (1,591)
C21H28BrNO3

>  <MolWeight> (1,591)
422.35592

>  <Item Name> (1,591)
5,5-Dimethyloxazolidine-2,4-dione

>  <Catalog Number> (1,591)
S4624

>  <Synonyms> (1,591)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (1,591)
Others

>  <Form> (1,591)
bromide

>  <URL> (1,591)
http://www.selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

>  <CAS Number> (1,591)
3166-62-9

>  <ALogP> (1,591)
-0.322

>  <HBA_Count> (1,591)
2

>  <HBD_Count> (1,591)
0

>  <Num_RotatableBonds> (1,591)
9

>  <Name> (1,591)
S4624 Methylbenactyzine Bromide.cdx

$$$$
S4656 Parecoxib.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,592)
2529

>  <Formula> (1,592)
C19H18N2O4S

>  <MolWeight> (1,592)
370.42222

>  <Item Name> (1,592)
Parecoxib

>  <Catalog Number> (1,592)
S4656

>  <Synonyms> (1,592)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,592)
COX

>  <Form> (1,592)
Free Base

>  <URL> (1,592)
http://www.selleckchem.com/products/parecoxib.html

>  <CAS Number> (1,592)
198470-84-7

>  <ALogP> (1,592)
3.256

>  <HBA_Count> (1,592)
5

>  <HBD_Count> (1,592)
1

>  <Num_RotatableBonds> (1,592)
5

>  <Name> (1,592)
S4656 Parecoxib.cdx

$$$$
S4653 L-Ornithine.cdx
csChFnd80/05221716292D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,593)
2530

>  <Formula> (1,593)
C5H12N2O2

>  <MolWeight> (1,593)
132.16098

>  <Item Name> (1,593)
L-Ornithine

>  <Catalog Number> (1,593)
S4653

>  <Synonyms> (1,593)
(S)-2,5-Diaminopentanoic acid

>  <Target> (1,593)
Others

>  <Form> (1,593)
Free Base

>  <URL> (1,593)
http://www.selleckchem.com/products/l-ornithine.html

>  <CAS Number> (1,593)
70-26-8

>  <ALogP> (1,593)
-3.697

>  <HBA_Count> (1,593)
1

>  <HBD_Count> (1,593)
2

>  <Num_RotatableBonds> (1,593)
4

>  <Name> (1,593)
S4653 L-Ornithine.cdx

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/05221716292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8737    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    6.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849    1.3995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    4.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  8 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
2531

>  <Formula> (1,594)
C14H12O6S

>  <MolWeight> (1,594)
308.30648

>  <Item Name> (1,594)
Sulisobenzone

>  <Catalog Number> (1,594)
S4652

>  <Synonyms> (1,594)
Benzophenone-4, Sungard

>  <Target> (1,594)
Others

>  <Form> (1,594)
Free Base

>  <URL> (1,594)
http://www.selleckchem.com/products/sulisobenzone.html

>  <CAS Number> (1,594)
4065-45-6

>  <ALogP> (1,594)
2.308

>  <HBA_Count> (1,594)
2

>  <HBD_Count> (1,594)
1

>  <Num_RotatableBonds> (1,594)
4

>  <Name> (1,594)
S4652 Sulisobenzone.cdx

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/05221716292D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   15.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   15.9973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848   15.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7848   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   16.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   11.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   13.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   11.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7628   11.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4628   12.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5260   13.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8170   15.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   11.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   11.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   16.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   15.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   16.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   14.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   18.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   16.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673   18.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296   19.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   17.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   16.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   15.3188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   15.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   17.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6536    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5034    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7158    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8622    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2316    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9316    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2859    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    3.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    7.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    5.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    8.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    6.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    4.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    4.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475    7.8998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  6  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 36  1  0  0  0  0
 41 43  1  1  0  0  0
 42 44  2  0  0  0  0
 37 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 48  1  0  0  0  0
 52 53  1  0  0  0  0
 45 54  2  0  0  0  0
 45 55  1  0  0  0  0
 35 56  1  6  0  0  0
 43 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 61  2  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (1,595)
2532

>  <Formula> (1,595)
C32H35ClN18O10S6

>  <MolWeight> (1,595)
1059.5779

>  <Item Name> (1,595)
Cefmenoxime hydrochloride

>  <Catalog Number> (1,595)
S4647

>  <Synonyms> (1,595)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,595)
Antifection

>  <Form> (1,595)
hydrochloride

>  <URL> (1,595)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (1,595)
75738-58-8

>  <ALogP> (1,595)
-1.031

>  <HBA_Count> (1,595)
18

>  <HBD_Count> (1,595)
4

>  <Num_RotatableBonds> (1,595)
16

>  <Name> (1,595)
S4647 Cefmenoxime hydrochloride.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/05221716292D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,596)
2533

>  <Formula> (1,596)
C20H37NaO7S

>  <MolWeight> (1,596)
444.55835

>  <Item Name> (1,596)
Docusate Sodium

>  <Catalog Number> (1,596)
S4588

>  <Synonyms> (1,596)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,596)
Opioid Receptor

>  <Form> (1,596)
sodium salt

>  <URL> (1,596)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (1,596)
577-11-7

>  <ALogP> (1,596)
3.172

>  <HBA_Count> (1,596)
4

>  <HBD_Count> (1,596)
0

>  <Num_RotatableBonds> (1,596)
18

>  <Name> (1,596)
S4588 Docusate (Sodium).cdx

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/05221716292D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,597)
2534

>  <Formula> (1,597)
C4H6N2

>  <MolWeight> (1,597)
82.10384

>  <Item Name> (1,597)
Fomepizole (Antizol)

>  <Catalog Number> (1,597)
S1717

>  <Synonyms> (1,597)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,597)
5-alpha Reductase

>  <Form> (1,597)
Free Base

>  <URL> (1,597)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (1,597)
7554-65-6

>  <ALogP> (1,597)
0.76

>  <HBA_Count> (1,597)
1

>  <HBD_Count> (1,597)
1

>  <Num_RotatableBonds> (1,597)
0

>  <Name> (1,597)
FOMEPIZOLE (fomepizole).cdx

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/05221716292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    5.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1872    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    4.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
 17  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 17 22  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,598)
2535

>  <Formula> (1,598)
C17H16N2O3

>  <MolWeight> (1,598)
296.32054

>  <Item Name> (1,598)
Eslicarbazepine Acetate

>  <Catalog Number> (1,598)
S4657

>  <Synonyms> (1,598)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,598)
Others

>  <Form> (1,598)
Free Base

>  <URL> (1,598)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (1,598)
236395-14-5

>  <ALogP> (1,598)
2.4

>  <HBA_Count> (1,598)
3

>  <HBD_Count> (1,598)
1

>  <Num_RotatableBonds> (1,598)
2

>  <Name> (1,598)
S4657 Eslicarbazepine Acetate.cdx

$$$$
S4645 Armodafinil.cdx
csChFnd80/05221716292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8439    4.8738    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    6.0549    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    4.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    6.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    6.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    6.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 13  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 16 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 16 19  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,599)
2538

>  <Formula> (1,599)
C15H15NO2S

>  <MolWeight> (1,599)
273.3501

>  <Item Name> (1,599)
Armodafinil

>  <Catalog Number> (1,599)
S4645

>  <Synonyms> (1,599)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (1,599)
GABA Receptor

>  <Form> (1,599)
Free Base

>  <URL> (1,599)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (1,599)
112111-43-0

>  <ALogP> (1,599)
1.733

>  <HBA_Count> (1,599)
2

>  <HBD_Count> (1,599)
1

>  <Num_RotatableBonds> (1,599)
5

>  <Name> (1,599)
S4645 Armodafinil.cdx

$$$$
S4644 Zolpidem.cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.0840    2.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    4.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    5.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897    5.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    4.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2977    4.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    5.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3949    5.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914    7.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890    7.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    6.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    6.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    6.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    5.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,600)
2539

>  <Formula> (1,600)
C19H21N3O

>  <MolWeight> (1,600)
307.38954

>  <Item Name> (1,600)
Zolpidem

>  <Catalog Number> (1,600)
S4644

>  <Synonyms> (1,600)
Ambien, Zolpidemum, Lorex

>  <Target> (1,600)
GABA Receptor

>  <Form> (1,600)
Free Base

>  <URL> (1,600)
http://www.selleckchem.com/products/zolpidem.html

>  <CAS Number> (1,600)
82626-48-0

>  <ALogP> (1,600)
3.367

>  <HBA_Count> (1,600)
2

>  <HBD_Count> (1,600)
0

>  <Num_RotatableBonds> (1,600)
3

>  <Name> (1,600)
S4644 Zolpidem.cdx

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,601)
2540

>  <Formula> (1,601)
C17H16FN6O6P

>  <MolWeight> (1,601)
450.3177042

>  <Item Name> (1,601)
Tedizolid Phosphate

>  <Catalog Number> (1,601)
S4641

>  <Synonyms> (1,601)
TR-701FA

>  <Target> (1,601)
Antifection

>  <Form> (1,601)
Free Base

>  <URL> (1,601)
http://www.selleckchem.com/products/tedizolid-phosphate.html

>  <CAS Number> (1,601)
856867-55-5

>  <ALogP> (1,601)
1.712

>  <HBA_Count> (1,601)
7

>  <HBD_Count> (1,601)
0

>  <Num_RotatableBonds> (1,601)
6

>  <Name> (1,601)
S4641 Tedizolid Phosphate.cdx

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,602)
2541

>  <Formula> (1,602)
C10H9N4NaO2S

>  <MolWeight> (1,602)
272.25883

>  <Item Name> (1,602)
Sodium sulfadiazine

>  <Catalog Number> (1,602)
S4634

>  <Synonyms> (1,602)
Sulfadiazin-natrium

>  <Target> (1,602)
Antifection

>  <Form> (1,602)
Sodium salt

>  <URL> (1,602)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

>  <CAS Number> (1,602)
547-32-0

>  <ALogP> (1,602)
0.417

>  <HBA_Count> (1,602)
4

>  <HBD_Count> (1,602)
1

>  <Num_RotatableBonds> (1,602)
3

>  <Name> (1,602)
S4634 SULFADIAZINE SODIUM.cdx

$$$$
S4606 Glutathione.cdx
csChFnd80/05221716292D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,603)
2542

>  <Formula> (1,603)
C10H17N3O6S

>  <MolWeight> (1,603)
307.32348

>  <Item Name> (1,603)
Glutathione

>  <Catalog Number> (1,603)
S4606

>  <Synonyms> (1,603)
Isethion, Glutathion, Tathion

>  <Target> (1,603)
Others

>  <Form> (1,603)
Free Base

>  <URL> (1,603)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (1,603)
70-18-8

>  <ALogP> (1,603)
-4.772

>  <HBA_Count> (1,603)
4

>  <HBD_Count> (1,603)
3

>  <Num_RotatableBonds> (1,603)
9

>  <Name> (1,603)
S4606 Glutathione.cdx

$$$$
Triclosan.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,604)
2544

>  <Formula> (1,604)
C12H7Cl3O2

>  <MolWeight> (1,604)
289.54178

>  <Item Name> (1,604)
Triclosan

>  <Catalog Number> (1,604)
S4541

>  <Synonyms> (1,604)
Irgasan, Cloxifenolum

>  <Target> (1,604)
Antifection

>  <Form> (1,604)
Free Base

>  <URL> (1,604)
http://www.selleckchem.com/products/triclosan.html

>  <CAS Number> (1,604)
3380-34-5

>  <ALogP> (1,604)
5.141

>  <HBA_Count> (1,604)
1

>  <HBD_Count> (1,604)
1

>  <Num_RotatableBonds> (1,604)
2

>  <Name> (1,604)
Triclosan.cdx

$$$$
IMR-1.cdx
csChFnd80/05221716292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   10.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   11.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   12.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   12.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   13.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   11.5246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,605)
2545

>  <Formula> (1,605)
C15H15NO5S2

>  <MolWeight> (1,605)
353.4133

>  <Item Name> (1,605)
IMR-1

>  <Catalog Number> (1,605)
S8280

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Gamma-secretase

>  <Form> (1,605)
Free Base

>  <URL> (1,605)
http://www.selleckchem.com/products/imr-1.html

>  <CAS Number> (1,605)
310456-65-6

>  <ALogP> (1,605)
2.864

>  <HBA_Count> (1,605)
5

>  <HBD_Count> (1,605)
1

>  <Num_RotatableBonds> (1,605)
7

>  <Name> (1,605)
IMR-1.cdx

$$$$
IQ-1.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,606)
2546

>  <Formula> (1,606)
C21H22N4O2

>  <MolWeight> (1,606)
362.42498

>  <Item Name> (1,606)
IQ-1

>  <Catalog Number> (1,606)
S8248

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
Wnt/beta-catenin

>  <Form> (1,606)
Free Base

>  <URL> (1,606)
http://www.selleckchem.com/products/iq-1.html

>  <CAS Number> (1,606)
331001-62-8

>  <ALogP> (1,606)
3.005

>  <HBA_Count> (1,606)
4

>  <HBD_Count> (1,606)
2

>  <Num_RotatableBonds> (1,606)
4

>  <Name> (1,606)
IQ-1.cdx

$$$$
5-Iodotubercidin.cdx
csChFnd80/05221716292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1241    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,607)
2547

>  <Formula> (1,607)
C11H13IN4O4

>  <MolWeight> (1,607)
392.14979

>  <Item Name> (1,607)
5-Iodotubercidin

>  <Catalog Number> (1,607)
S8314

>  <Synonyms> (1,607)
NSC 113939, 5-ITu

>  <Target> (1,607)
Adenosine Receptor

>  <Form> (1,607)
Free Base

>  <URL> (1,607)
http://www.selleckchem.com/products/5-iodotubercidin.html

>  <CAS Number> (1,607)
24386-93-4

>  <ALogP> (1,607)
-0.525

>  <HBA_Count> (1,607)
3

>  <HBD_Count> (1,607)
4

>  <Num_RotatableBonds> (1,607)
2

>  <Name> (1,607)
5-Iodotubercidin.cdx

$$$$
RS-1.cdx
csChFnd80/05221716292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,608)
2548

>  <Formula> (1,608)
C20H16Br2N2O3S

>  <MolWeight> (1,608)
524.22564

>  <Item Name> (1,608)
RS-1

>  <Catalog Number> (1,608)
S8234

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Others

>  <Form> (1,608)
Free Base

>  <URL> (1,608)
http://www.selleckchem.com/products/rs-1.html

>  <CAS Number> (1,608)
312756-74-4

>  <ALogP> (1,608)
4.606

>  <HBA_Count> (1,608)
3

>  <HBD_Count> (1,608)
2

>  <Num_RotatableBonds> (1,608)
6

>  <Name> (1,608)
RS-1.cdx

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0877    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    4.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    5.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1145    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074    6.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1145    7.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    7.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042    8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    9.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,609)
2549

>  <Formula> (1,609)
C24H34O5

>  <MolWeight> (1,609)
402.52376

>  <Item Name> (1,609)
Dehydrocholic acid

>  <Catalog Number> (1,609)
S4562

>  <Synonyms> (1,609)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,609)
Others

>  <Form> (1,609)
Free Base

>  <URL> (1,609)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (1,609)
81-23-2

>  <ALogP> (1,609)
2.784

>  <HBA_Count> (1,609)
4

>  <HBD_Count> (1,609)
0

>  <Num_RotatableBonds> (1,609)
4

>  <Name> (1,609)
S4562 Dehydrocholic acid.cdx

$$$$
S4550 Azelaic acid.cdx
csChFnd80/05221716292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,610)
2550

>  <Formula> (1,610)
C9H16O4

>  <MolWeight> (1,610)
188.22094

>  <Item Name> (1,610)
Azelaic acid

>  <Catalog Number> (1,610)
S4550

>  <Synonyms> (1,610)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,610)
Antifection

>  <Form> (1,610)
Free Base

>  <URL> (1,610)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (1,610)
123-99-9

>  <ALogP> (1,610)
1.921

>  <HBA_Count> (1,610)
2

>  <HBD_Count> (1,610)
0

>  <Num_RotatableBonds> (1,610)
8

>  <Name> (1,610)
S4550 Azelaic acid.cdx

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8532    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    5.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    3.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    5.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    1.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,611)
2551

>  <Formula> (1,611)
C14H12O4

>  <MolWeight> (1,611)
244.24268

>  <Item Name> (1,611)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (1,611)
S4607

>  <Synonyms> (1,611)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,611)
Others

>  <Form> (1,611)
Free Base

>  <URL> (1,611)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (1,611)
131-53-3

>  <ALogP> (1,611)
2.733

>  <HBA_Count> (1,611)
2

>  <HBD_Count> (1,611)
2

>  <Num_RotatableBonds> (1,611)
3

>  <Name> (1,611)
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx

$$$$
S4677 Fluoxymesterone.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.9169    2.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1172    2.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7005    2.0948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9169    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5750    1.4589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    2.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1172    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    4.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6850    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850    4.6425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5077    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8376    5.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075    6.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    3.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077    1.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  2  0  0  0  0
 13 25  1  1  0  0  0
  6 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,612)
2553

>  <Formula> (1,612)
C20H29FO3

>  <MolWeight> (1,612)
336.4408632

>  <Item Name> (1,612)
Fluoxymesterone

>  <Catalog Number> (1,612)
S4677

>  <Synonyms> (1,612)
Halotestin, Fluoximesterone, Testoral, Ora-Testryl

>  <Target> (1,612)
Androgen Receptor

>  <Form> (1,612)
Free Base

>  <URL> (1,612)
http://www.selleckchem.com/products/fluoxymesterone.html

>  <CAS Number> (1,612)
76-43-7

>  <ALogP> (1,612)
2.637

>  <HBA_Count> (1,612)
1

>  <HBD_Count> (1,612)
1

>  <Num_RotatableBonds> (1,612)
0

>  <Name> (1,612)
S4677 Fluoxymesterone.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    2.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    1.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,613)
2554

>  <Formula> (1,613)
C20H25NO2S2

>  <MolWeight> (1,613)
375.548

>  <Item Name> (1,613)
Tiagabine

>  <Catalog Number> (1,613)
S4675

>  <Synonyms> (1,613)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,613)
GABA Receptor

>  <Form> (1,613)
Free Base

>  <URL> (1,613)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (1,613)
115103-54-3

>  <ALogP> (1,613)
2.252

>  <HBA_Count> (1,613)
1

>  <HBD_Count> (1,613)
0

>  <Num_RotatableBonds> (1,613)
6

>  <Name> (1,613)
S4675 Tiagabine.cdx

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/05221716292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    5.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    6.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    2.0733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9169    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    6.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    2.7748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1381    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    2.0733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6252    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    3.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    1.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  1  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  6  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,614)
2555

>  <Formula> (1,614)
C27H40O4

>  <MolWeight> (1,614)
428.6041

>  <Item Name> (1,614)
Hydroxyprogesterone caproate

>  <Catalog Number> (1,614)
S4674

>  <Synonyms> (1,614)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,614)
Estrogen/progestogen Receptor

>  <Form> (1,614)
Free Base

>  <URL> (1,614)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

>  <CAS Number> (1,614)
630-56-8

>  <ALogP> (1,614)
5.539

>  <HBA_Count> (1,614)
4

>  <HBD_Count> (1,614)
0

>  <Num_RotatableBonds> (1,614)
7

>  <Name> (1,614)
S4674 Hydroxyprogesterone caproate.cdx

$$$$
S4684 Sildenafil.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 18  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
2556

>  <Formula> (1,615)
C22H30N6O4S

>  <MolWeight> (1,615)
474.5764

>  <Item Name> (1,615)
Sildenafil

>  <Catalog Number> (1,615)
S4684

>  <Synonyms> (1,615)
Revatio, UK-92480, Viagra

>  <Target> (1,615)
PDE

>  <Form> (1,615)
Free Base

>  <URL> (1,615)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (1,615)
139755-83-2

>  <ALogP> (1,615)
2.247

>  <HBA_Count> (1,615)
6

>  <HBD_Count> (1,615)
1

>  <Num_RotatableBonds> (1,615)
7

>  <Name> (1,615)
S4684 Sildenafil.cdx

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/05221716292D

 38 40  0  0  0  0  0  0  0  0999 V2000
    5.5104    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    8.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    8.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    9.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885   10.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    5.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    4.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 23  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,616)
2557

>  <Formula> (1,616)
C23H34N6O7S2

>  <MolWeight> (1,616)
570.68206

>  <Item Name> (1,616)
Sildenafil Mesylate

>  <Catalog Number> (1,616)
S4683

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
PDE

>  <Form> (1,616)
Mesylate

>  <URL> (1,616)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (1,616)
1308285-21-3

>  <ALogP> (1,616)
1.833

>  <HBA_Count> (1,616)
6

>  <HBD_Count> (1,616)
1

>  <Num_RotatableBonds> (1,616)
7

>  <Name> (1,616)
S4683 Sildenafil Mesylate.cdx

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/05221716292D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,617)
2558

>  <Formula> (1,617)
C9H10Cl3N3O

>  <MolWeight> (1,617)
282.5542

>  <Item Name> (1,617)
Guanfacine Hydrochloride

>  <Catalog Number> (1,617)
S4693

>  <Synonyms> (1,617)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,617)
5-HT Receptor

>  <Form> (1,617)
hydrochloride

>  <URL> (1,617)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (1,617)
29110-48-3

>  <ALogP> (1,617)
2.412

>  <HBA_Count> (1,617)
1

>  <HBD_Count> (1,617)
2

>  <Num_RotatableBonds> (1,617)
3

>  <Name> (1,617)
S4693 Guanfacine Hydrochloride.cdx

$$$$
S4691 Oxybenzone.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8805    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    5.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    5.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,618)
2559

>  <Formula> (1,618)
C14H12O3

>  <MolWeight> (1,618)
228.24328

>  <Item Name> (1,618)
Oxybenzone

>  <Catalog Number> (1,618)
S4691

>  <Synonyms> (1,618)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,618)
Others

>  <Form> (1,618)
Free Base

>  <URL> (1,618)
http://www.selleckchem.com/products/oxybenzone.html

>  <CAS Number> (1,618)
131-57-7

>  <ALogP> (1,618)
2.975

>  <HBA_Count> (1,618)
2

>  <HBD_Count> (1,618)
1

>  <Num_RotatableBonds> (1,618)
3

>  <Name> (1,618)
S4691 Oxybenzone.cdx

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/05221716292D

 35 31  0  0  0  0  0  0  0  0999 V2000
   15.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.3823    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
2560

>  <Formula> (1,619)
C20H29N2NaO11S

>  <MolWeight> (1,619)
528.50583

>  <Item Name> (1,619)
Sivelestat sodium

>  <Catalog Number> (1,619)
S4666

>  <Synonyms> (1,619)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,619)
Serine Protease

>  <Form> (1,619)
Sodium salt tetrahydrate

>  <URL> (1,619)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (1,619)
201677-61-4

>  <ALogP> (1,619)
0.018

>  <HBA_Count> (1,619)
5

>  <HBD_Count> (1,619)
2

>  <Num_RotatableBonds> (1,619)
9

>  <Name> (1,619)
S4666 Sivelestat sodium.cdx

$$$$
S4664 Molsidomine.cdx
csChFnd80/05221716292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.2567    1.9958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5789    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8477    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.3475    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.2258    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,620)
2561

>  <Formula> (1,620)
C9H14N4O4

>  <MolWeight> (1,620)
242.23186

>  <Item Name> (1,620)
Molsidomine

>  <Catalog Number> (1,620)
S4664

>  <Synonyms> (1,620)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,620)
Others

>  <Form> (1,620)
inner salt

>  <URL> (1,620)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (1,620)
25717-80-0

>  <ALogP> (1,620)
0.42

>  <HBA_Count> (1,620)
5

>  <HBD_Count> (1,620)
0

>  <Num_RotatableBonds> (1,620)
4

>  <Name> (1,620)
S4664 Molsidomine.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/05221716292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2752    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    4.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,621)
2562

>  <Formula> (1,621)
C20H26ClNO2S2

>  <MolWeight> (1,621)
412.00894

>  <Item Name> (1,621)
Tiagabine hydrochloride

>  <Catalog Number> (1,621)
S4661

>  <Synonyms> (1,621)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,621)
GABA Receptor

>  <Form> (1,621)
hydrochloride

>  <URL> (1,621)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (1,621)
145821-59-6

>  <ALogP> (1,621)
2.634

>  <HBA_Count> (1,621)
1

>  <HBD_Count> (1,621)
0

>  <Num_RotatableBonds> (1,621)
6

>  <Name> (1,621)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4659 Nandrolone.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.3014    2.7925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0769    2.0868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3090    4.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6252    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.7925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0769    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    4.6198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3206    5.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4338    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    2.0944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8639    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0868    5.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    1.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    3.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    3.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  6  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  1  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,622)
2564

>  <Formula> (1,622)
C18H26O2

>  <MolWeight> (1,622)
274.39784

>  <Item Name> (1,622)
Nandrolone

>  <Catalog Number> (1,622)
S4659

>  <Synonyms> (1,622)
Nandrolone, 19-Norandrostenolone, Norandrostenolone, Menidrabol, Nandrolon, Oestrenolon

>  <Target> (1,622)
Others

>  <Form> (1,622)
Free Base

>  <URL> (1,622)
http://www.selleckchem.com/products/nandrolone.html

>  <CAS Number> (1,622)
434-22-0

>  <ALogP> (1,622)
3.267

>  <HBA_Count> (1,622)
1

>  <HBD_Count> (1,622)
1

>  <Num_RotatableBonds> (1,622)
0

>  <Name> (1,622)
S4659 Nandrolone.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,623)
2565

>  <Formula> (1,623)
C20H26N2O2

>  <MolWeight> (1,623)
326.43264

>  <Item Name> (1,623)
Hydroquinidine

>  <Catalog Number> (1,623)
S4658

>  <Synonyms> (1,623)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,623)
Others

>  <Form> (1,623)
Free Base

>  <URL> (1,623)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (1,623)
1435-55-8

>  <ALogP> (1,623)
3.124

>  <HBA_Count> (1,623)
2

>  <HBD_Count> (1,623)
1

>  <Num_RotatableBonds> (1,623)
4

>  <Name> (1,623)
S4658 Hydroquinidine.cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
2567

>  <Formula> (1,624)
C18H15ClN2O2S

>  <MolWeight> (1,624)
358.8419

>  <Item Name> (1,624)
Etoricoxib

>  <Catalog Number> (1,624)
S4651

>  <Synonyms> (1,624)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,624)
COX

>  <Form> (1,624)
Free  Base

>  <URL> (1,624)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (1,624)
202409-33-4

>  <ALogP> (1,624)
3.467

>  <HBA_Count> (1,624)
4

>  <HBD_Count> (1,624)
0

>  <Num_RotatableBonds> (1,624)
3

>  <Name> (1,624)
S4651 Etoricoxib.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,625)
2568

>  <Formula> (1,625)
C20H26N2O2

>  <MolWeight> (1,625)
326.43264

>  <Item Name> (1,625)
Dantrolene sodium hemiheptahydrate

>  <Catalog Number> (1,625)
S4648

>  <Synonyms> (1,625)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,625)
Calcium Channel

>  <Form> (1,625)
Sodium salt hemiheptahydrate

>  <URL> (1,625)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (1,625)
24868-20-0

>  <ALogP> (1,625)
3.124

>  <HBA_Count> (1,625)
2

>  <HBD_Count> (1,625)
1

>  <Num_RotatableBonds> (1,625)
4

>  <Name> (1,625)
S4658 Hydroquinidine.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/05221716292D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    7.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9131    4.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0785    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    5.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    9.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    4.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980    6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    7.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (1,626)
2569

>  <Formula> (1,626)
C32H44O7

>  <MolWeight> (1,626)
540.68756

>  <Item Name> (1,626)
Ciclesonide

>  <Catalog Number> (1,626)
S4646

>  <Synonyms> (1,626)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,626)
Others

>  <Form> (1,626)
Free Base

>  <URL> (1,626)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (1,626)
126544-47-6

>  <ALogP> (1,626)
4.696

>  <HBA_Count> (1,626)
6

>  <HBD_Count> (1,626)
1

>  <Num_RotatableBonds> (1,626)
6

>  <Name> (1,626)
S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/05221716292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    5.4101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0645    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    2.8013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5888    3.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2832    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    7.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5804    6.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    6.8173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    7.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    8.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    8.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    9.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
 10  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2 10  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 17  2  0  0  0  0
 23 17  1  0  0  0  0
 21 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,627)
2570

>  <Formula> (1,627)
C20H21ClFNO3S

>  <MolWeight> (1,627)
409.9020432

>  <Item Name> (1,627)
Prasugrel Hydrochloride

>  <Catalog Number> (1,627)
S4637

>  <Synonyms> (1,627)
Prasugrel HCl, LY 640315

>  <Target> (1,627)
P2 Receptor

>  <Form> (1,627)
hydrochloride

>  <URL> (1,627)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (1,627)
389574-19-0

>  <ALogP> (1,627)
4.183

>  <HBA_Count> (1,627)
3

>  <HBD_Count> (1,627)
0

>  <Num_RotatableBonds> (1,627)
6

>  <Name> (1,627)
S4637 Prasugrel Hydrochloride.cdx

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/05221716292D

 48 48  0  0  0  0  0  0  0  0999 V2000
   13.6746    7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6746    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871    5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996    7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871    8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5959    9.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2036    9.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341    8.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2693    8.0339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2289    8.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0164    8.2707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3074    6.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6998    6.7548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7418    8.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    8.0784    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    6.6446    6.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284    8.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    7.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    8.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420    9.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    6.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    8.4589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3737    5.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3974    5.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3079    8.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    2.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    3.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    3.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521    1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    1.7415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198    1.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    1.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    3.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    1.6484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0816    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9295    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,628)
2571

>  <Formula> (1,628)
C22H34N6O16S4

>  <MolWeight> (1,628)
766.79596

>  <Item Name> (1,628)
Ademetionine disulfate tosylate

>  <Catalog Number> (1,628)
S4515

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Others

>  <Form> (1,628)
Disulfate tosylate

>  <URL> (1,628)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (1,628)
97540-22-2

>  <ALogP> (1,628)
-2.814

>  <HBA_Count> (1,628)
4

>  <HBD_Count> (1,628)
4

>  <Num_RotatableBonds> (1,628)
8

>  <Name> (1,628)
s4515 Ademetionine Ademetionine disulfate tosylate.cdx

$$$$
S4695 D panthenol.cdx
csChFnd80/05221716292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,629)
2572

>  <Formula> (1,629)
C9H19NO4

>  <MolWeight> (1,629)
205.25146

>  <Item Name> (1,629)
D panthenol

>  <Catalog Number> (1,629)
S4695

>  <Synonyms> (1,629)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,629)
Vitamin

>  <Form> (1,629)
Free Base

>  <URL> (1,629)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (1,629)
81-13-0

>  <ALogP> (1,629)
-1.266

>  <HBA_Count> (1,629)
1

>  <HBD_Count> (1,629)
4

>  <Num_RotatableBonds> (1,629)
6

>  <Name> (1,629)
S4695 D panthenol.cdx

$$$$
S4682 Loxoprofen.cdx
csChFnd80/05221716292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,630)
2573

>  <Formula> (1,630)
C15H18O3

>  <MolWeight> (1,630)
246.30162

>  <Item Name> (1,630)
Loxoprofen

>  <Catalog Number> (1,630)
S4682

>  <Synonyms> (1,630)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,630)
COX

>  <Form> (1,630)
Free Base

>  <URL> (1,630)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (1,630)
68767-14-6

>  <ALogP> (1,630)
2.936

>  <HBA_Count> (1,630)
2

>  <HBD_Count> (1,630)
0

>  <Num_RotatableBonds> (1,630)
4

>  <Name> (1,630)
S4682 Loxoprofen.cdx

$$$$
S4680 Protirelin.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4578    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9219    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6703    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    5.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8205    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    8.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,631)
2574

>  <Formula> (1,631)
C16H22N6O4

>  <MolWeight> (1,631)
362.38368

>  <Item Name> (1,631)
Protirelin

>  <Catalog Number> (1,631)
S4680

>  <Synonyms> (1,631)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,631)
Others

>  <Form> (1,631)
Free Base

>  <URL> (1,631)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (1,631)
24305-27-9

>  <ALogP> (1,631)
-2.391

>  <HBA_Count> (1,631)
5

>  <HBD_Count> (1,631)
4

>  <Num_RotatableBonds> (1,631)
6

>  <Name> (1,631)
S4680 Protirelin.cdx

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/05221716292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,632)
2575

>  <Formula> (1,632)
C18H20N3NaO3S

>  <MolWeight> (1,632)
381.42447

>  <Item Name> (1,632)
Rebeprazole sodium

>  <Catalog Number> (1,632)
S4665

>  <Synonyms> (1,632)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,632)
Proton Pump

>  <Form> (1,632)
sodium salt

>  <URL> (1,632)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (1,632)
117976-90-6

>  <ALogP> (1,632)
2.47

>  <HBA_Count> (1,632)
5

>  <HBD_Count> (1,632)
0

>  <Num_RotatableBonds> (1,632)
8

>  <Name> (1,632)
S4665 Rebeprazole sodium.cdx

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/05221716292D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,633)
2576

>  <Formula> (1,633)
C31H47NaO6

>  <MolWeight> (1,633)
538.69105

>  <Item Name> (1,633)
Fusidate Sodium

>  <Catalog Number> (1,633)
S4663

>  <Synonyms> (1,633)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,633)
Antifection

>  <Form> (1,633)
sodium salt

>  <URL> (1,633)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (1,633)
751-94-0

>  <ALogP> (1,633)
3.623

>  <HBA_Count> (1,633)
2

>  <HBD_Count> (1,633)
2

>  <Num_RotatableBonds> (1,633)
6

>  <Name> (1,633)
S4663 Fusidate Sodium.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/05221716292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,634)
2577

>  <Formula> (1,634)
C9H5ClINO

>  <MolWeight> (1,634)
305.49957

>  <Item Name> (1,634)
Clioquinol

>  <Catalog Number> (1,634)
S4601

>  <Synonyms> (1,634)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,634)
Antifection

>  <Form> (1,634)
Free Base

>  <URL> (1,634)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (1,634)
130-26-7

>  <ALogP> (1,634)
3.016

>  <HBA_Count> (1,634)
1

>  <HBD_Count> (1,634)
1

>  <Num_RotatableBonds> (1,634)
0

>  <Name> (1,634)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4685 Efavirenz.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.6238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
2578

>  <Formula> (1,635)
C14H9ClF3NO2

>  <MolWeight> (1,635)
315.6749696

>  <Item Name> (1,635)
Efavirenz

>  <Catalog Number> (1,635)
S4685

>  <Synonyms> (1,635)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,635)
Reverse Transcriptase

>  <Form> (1,635)
Free Base

>  <URL> (1,635)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (1,635)
154598-52-4

>  <ALogP> (1,635)
4.381

>  <HBA_Count> (1,635)
2

>  <HBD_Count> (1,635)
1

>  <Num_RotatableBonds> (1,635)
3

>  <Name> (1,635)
S4685 Efavirenz.cdx

$$$$
TRx0237 (LMTX).cdx
csChFnd80/05221716292D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8478    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    1.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.4082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,636)
2579

>  <Formula> (1,636)
C18H27N3O6S3

>  <MolWeight> (1,636)
477.61848

>  <Item Name> (1,636)
TRx 0237 (LMTX?) mesylate

>  <Catalog Number> (1,636)
S7762

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Microtubule Associated

>  <Form> (1,636)
Dimesylate

>  <URL> (1,636)
http://www.selleckchem.com/products/trx0237-lmtx.html

>  <CAS Number> (1,636)
1236208-20-0

>  <ALogP> (1,636)
-4.637

>  <HBA_Count> (1,636)
0

>  <HBD_Count> (1,636)
1

>  <Num_RotatableBonds> (1,636)
2

>  <Name> (1,636)
TRx0237 (LMTX).cdx

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/05221716292D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,637)
2580

>  <Formula> (1,637)
C20H23ClN2O5

>  <MolWeight> (1,637)
406.86002

>  <Item Name> (1,637)
arbinoxaMine Maleate

>  <Catalog Number> (1,637)
S4696

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Histamine Receptor

>  <Form> (1,637)
maleate

>  <URL> (1,637)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

>  <CAS Number> (1,637)
3505-38-2

>  <ALogP> (1,637)
0.224

>  <HBA_Count> (1,637)
4

>  <HBD_Count> (1,637)
0

>  <Num_RotatableBonds> (1,637)
8

>  <Name> (1,637)
S4696 ArbinoxaMine Maleate.cdx

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/05221716292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
2582

>  <Formula> (1,638)
C9H12ClNO2

>  <MolWeight> (1,638)
201.65008

>  <Item Name> (1,638)
Benzocaine hydrochloride

>  <Catalog Number> (1,638)
S4669

>  <Synonyms> (1,638)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,638)
Sodium Channel

>  <Form> (1,638)
hydrochloride

>  <URL> (1,638)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

>  <CAS Number> (1,638)
23239-88-5

>  <ALogP> (1,638)
1.669

>  <HBA_Count> (1,638)
2

>  <HBD_Count> (1,638)
1

>  <Num_RotatableBonds> (1,638)
3

>  <Name> (1,638)
S4669 Benzocaine hydrochloride.cdx

$$$$
S4668 Procaine.cdx
csChFnd80/05221716292D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
2583

>  <Formula> (1,639)
C13H20N2O2

>  <MolWeight> (1,639)
236.3101

>  <Item Name> (1,639)
Procaine

>  <Catalog Number> (1,639)
S4668

>  <Synonyms> (1,639)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (1,639)
Sodium Channel

>  <Form> (1,639)
Free Base

>  <URL> (1,639)
http://www.selleckchem.com/products/procaine.html

>  <CAS Number> (1,639)
59-46-1

>  <ALogP> (1,639)
1.775

>  <HBA_Count> (1,639)
2

>  <HBD_Count> (1,639)
1

>  <Num_RotatableBonds> (1,639)
7

>  <Name> (1,639)
S4668 Procaine.cdx

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/05221716292D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,640)
2584

>  <Formula> (1,640)
C14H23ClN2O

>  <MolWeight> (1,640)
270.79822

>  <Item Name> (1,640)
Lidocaine hydrochloride

>  <Catalog Number> (1,640)
S4667

>  <Synonyms> (1,640)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,640)
Others

>  <Form> (1,640)
hydrochloride

>  <URL> (1,640)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

>  <CAS Number> (1,640)
73-78-9

>  <ALogP> (1,640)
3.008

>  <HBA_Count> (1,640)
1

>  <HBD_Count> (1,640)
1

>  <Num_RotatableBonds> (1,640)
5

>  <Name> (1,640)
S4667 Lidocaine hydrochloride.cdx

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
2585

>  <Formula> (1,641)
C19H27NO3

>  <MolWeight> (1,641)
317.42258

>  <Item Name> (1,641)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (1,641)
S1789

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
5-alpha Reductase

>  <Form> (1,641)
Free Base

>  <URL> (1,641)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (1,641)
58-46-8

>  <ALogP> (1,641)
3.365

>  <HBA_Count> (1,641)
3

>  <HBD_Count> (1,641)
0

>  <Num_RotatableBonds> (1,641)
4

>  <Name> (1,641)
XENAZINE (tetrabenazine).cdx

$$$$
S4690 Vitamin E.cdx
csChFnd80/05221716292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,642)
2586

>  <Formula> (1,642)
C29H50O2

>  <MolWeight> (1,642)
430.7061

>  <Item Name> (1,642)
Vitamin E

>  <Catalog Number> (1,642)
S4686

>  <Synonyms> (1,642)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,642)
COX,VEGFR

>  <Form> (1,642)
Free Base

>  <URL> (1,642)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (1,642)
59-02-9

>  <ALogP> (1,642)
10.44

>  <HBA_Count> (1,642)
1

>  <HBD_Count> (1,642)
1

>  <Num_RotatableBonds> (1,642)
12

>  <Name> (1,642)
S4690 Vitamin E.cdx

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/05221716292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,643)
2587

>  <Formula> (1,643)
C24H40O4

>  <MolWeight> (1,643)
392.572

>  <Item Name> (1,643)
Deoxycholic acid

>  <Catalog Number> (1,643)
S4689

>  <Synonyms> (1,643)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,643)
Others

>  <Form> (1,643)
Free Base

>  <URL> (1,643)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (1,643)
83-44-3

>  <ALogP> (1,643)
4.082

>  <HBA_Count> (1,643)
1

>  <HBD_Count> (1,643)
2

>  <Num_RotatableBonds> (1,643)
4

>  <Name> (1,643)
S4689 Deoxycholic acid.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
2588

>  <Formula> (1,644)
C18H27N3O3

>  <MolWeight> (1,644)
333.42528

>  <Item Name> (1,644)
Saxagliptin hydrate

>  <Catalog Number> (1,644)
S4697

>  <Synonyms> (1,644)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,644)
DPP-4

>  <Form> (1,644)
hydrate

>  <URL> (1,644)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (1,644)
945667-22-1

>  <ALogP> (1,644)
0.068

>  <HBA_Count> (1,644)
1

>  <HBD_Count> (1,644)
1

>  <Num_RotatableBonds> (1,644)
2

>  <Name> (1,644)
S4697 Saxagliptin hydrate.cdx

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/05221716292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (1,645)
2589

>  <Formula> (1,645)
C22H30N6ORS

>  <MolWeight> (1,645)
426.5782

>  <Item Name> (1,645)
Teneligliptin hydrobromide

>  <Catalog Number> (1,645)
S4636

>  <Synonyms> (1,645)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,645)
DPP-4

>  <Form> (1,645)
hydrobromide

>  <URL> (1,645)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (1,645)
906093-29-6

>  <ALogP> (1,645)
2.645

>  <HBA_Count> (1,645)
2

>  <HBD_Count> (1,645)
1

>  <Num_RotatableBonds> (1,645)
4

>  <Name> (1,645)
S4636 Teneligliptin hydrobromide.cdx

$$$$
S4671 Cefradine.cdx
csChFnd80/05221716292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    5.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    7.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,646)
2590

>  <Formula> (1,646)
C16H19N3O4S

>  <MolWeight> (1,646)
349.40476

>  <Item Name> (1,646)
Cefradine

>  <Catalog Number> (1,646)
S4671

>  <Synonyms> (1,646)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,646)
Antifection

>  <Form> (1,646)
Free Base

>  <URL> (1,646)
http://www.selleckchem.com/products/cefradine.html

>  <CAS Number> (1,646)
38821-53-3

>  <ALogP> (1,646)
-2.277

>  <HBA_Count> (1,646)
3

>  <HBD_Count> (1,646)
2

>  <Num_RotatableBonds> (1,646)
4

>  <Name> (1,646)
S4671 Cefradine.cdx

$$$$
CCF642.cdx
csChFnd80/05221716292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    1.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5494    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1188    3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784    4.1176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882    3.4719    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4782    2.4819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
  7 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,647)
2591

>  <Formula> (1,647)
C15H10N2O4S3

>  <MolWeight> (1,647)
378.4459

>  <Item Name> (1,647)
CCF642

>  <Catalog Number> (1,647)
S8281

>  <Synonyms> (1,647)
AC1LYELL

>  <Target> (1,647)
Thioredoxin

>  <Form> (1,647)
Free Base

>  <URL> (1,647)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (1,647)
346640-08-2

>  <ALogP> (1,647)
4.579

>  <HBA_Count> (1,647)
2

>  <HBD_Count> (1,647)
0

>  <Num_RotatableBonds> (1,647)
4

>  <Name> (1,647)
CCF642.cdx

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/05221716292D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,648)
2592

>  <Formula> (1,648)
C26H27F4N3O7

>  <MolWeight> (1,648)
569.5020928

>  <Item Name> (1,648)
Emricasan (IDN-6556, PF-03491390)

>  <Catalog Number> (1,648)
S7775

>  <Synonyms> (1,648)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,648)
Caspase

>  <Form> (1,648)
Free Base

>  <URL> (1,648)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <CAS Number> (1,648)
254750-02-2

>  <ALogP> (1,648)
3.017

>  <HBA_Count> (1,648)
6

>  <HBD_Count> (1,648)
3

>  <Num_RotatableBonds> (1,648)
12

>  <Name> (1,648)
Emricasan (IDN-6556, PF-03491390).cdx

$$$$
Atazanavir.cdx
csChFnd80/05221716292D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,649)
2593

>  <Formula> (1,649)
C38H52N6O7

>  <MolWeight> (1,649)
704.85548

>  <Item Name> (1,649)
Atazanavir

>  <Catalog Number> (1,649)
S4662

>  <Synonyms> (1,649)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,649)
HIV Protease

>  <Form> (1,649)
Free Base

>  <URL> (1,649)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (1,649)
198904-31-3

>  <ALogP> (1,649)
4.69

>  <HBA_Count> (1,649)
7

>  <HBD_Count> (1,649)
5

>  <Num_RotatableBonds> (1,649)
18

>  <Name> (1,649)
Atazanavir.cdx

$$$$
Kanamycin sulfate.cdx
csChFnd80/05221716292D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
2594

>  <Formula> (1,650)
C18H38N4O15S

>  <MolWeight> (1,650)
582.57712

>  <Item Name> (1,650)
Kanamycin sulfate

>  <Catalog Number> (1,650)
S2315

>  <Synonyms> (1,650)
Kanamycin monosulfate

>  <Target> (1,650)
Antifection

>  <Form> (1,650)
sulfate

>  <URL> (1,650)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (1,650)
25389-94-0

>  <ALogP> (1,650)
-7.751

>  <HBA_Count> (1,650)
4

>  <HBD_Count> (1,650)
11

>  <Num_RotatableBonds> (1,650)
6

>  <Name> (1,650)
Kanamycin sulfate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,651)
2595

>  <Formula> (1,651)
C15H10O4

>  <MolWeight> (1,651)
254.2375

>  <Item Name> (1,651)
7,8-Dihydroxyflavone

>  <Catalog Number> (1,651)
S8319

>  <Synonyms> (1,651)
7,8-DHF

>  <Target> (1,651)
Trk receptor

>  <Form> (1,651)
Free Base

>  <URL> (1,651)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (1,651)
38183-03-8

>  <ALogP> (1,651)
2.652

>  <HBA_Count> (1,651)
2

>  <HBD_Count> (1,651)
2

>  <Num_RotatableBonds> (1,651)
1

>  <Name> (1,651)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/05221716292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,652)
2596

>  <Formula> (1,652)
C26H28N4O4S

>  <MolWeight> (1,652)
492.58992

>  <Item Name> (1,652)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (1,652)
S7625

>  <Synonyms> (1,652)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,652)
PARP

>  <Form> (1,652)
Tosylate

>  <URL> (1,652)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (1,652)
1038915-73-9

>  <ALogP> (1,652)
4.267

>  <HBA_Count> (1,652)
2

>  <HBD_Count> (1,652)
2

>  <Num_RotatableBonds> (1,652)
4

>  <Name> (1,652)
MK-4827(Niraparib) tosylate.cdx

$$$$
Polymyxin B sulphate.cdx
csChFnd80/05221716292D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.5981   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    9.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5880    8.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521   13.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   12.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3502   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9338   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   11.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8770    8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9838    7.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2727    8.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7962    6.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    5.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    4.3757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.9504    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081    3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3127    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6650    2.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2182    2.3958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.8182    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521    1.1068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.9028    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1353    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8282    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2843    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4759    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    5.9505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.7860    7.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    5.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.2505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3653    7.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    5.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    1.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.9456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7364    3.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.3407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3200    8.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1117    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9432    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    8.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4970    7.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1127   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0732   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7476   10.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   14.2435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240   14.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   14.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   15.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   12.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  6 25  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 29  2  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 67 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 77 80  1  0  0  0  0
 48 81  1  0  0  0  0
 48 82  2  0  0  0  0
 81 11  1  0  0  0  0
 11 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  2  0  0  0  0
 86 90  2  0  0  0  0
M  END
>  <Mol_ID> (1,653)
2597

>  <Formula> (1,653)
C56H100N16O17S

>  <MolWeight> (1,653)
1301.5552

>  <Item Name> (1,653)
Polymyxin B sulphate

>  <Catalog Number> (1,653)
S1395

>  <Synonyms> (1,653)
Aerosporin, PMB, Poly-RX

>  <Target> (1,653)
Antifection

>  <Form> (1,653)
sulfate

>  <URL> (1,653)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

>  <CAS Number> (1,653)
1405-20-5, 4135-11-9 (free base)

>  <ALogP> (1,653)
-6.873

>  <HBA_Count> (1,653)
11

>  <HBD_Count> (1,653)
18

>  <Num_RotatableBonds> (1,653)
29

>  <Name> (1,653)
Polymyxin B sulphate.cdx

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/05221716292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.9944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,654)
2598

>  <Formula> (1,654)
C13H7Cl2N3O

>  <MolWeight> (1,654)
292.12018

>  <Item Name> (1,654)
ITSA-1 (ITSA1)

>  <Catalog Number> (1,654)
S8323

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
HDAC

>  <Form> (1,654)
Free Base

>  <URL> (1,654)
http://www.selleckchem.com/products/itsa-1-itsa1.html

>  <CAS Number> (1,654)
200626-61-5

>  <ALogP> (1,654)
4.418

>  <HBA_Count> (1,654)
3

>  <HBD_Count> (1,654)
0

>  <Num_RotatableBonds> (1,654)
1

>  <Name> (1,654)
ITSA-1 (ITSA1).cdx

$$$$
MLR-1023.cdx
csChFnd80/05221716292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,655)
2599

>  <Formula> (1,655)
C11H10N2O2

>  <MolWeight> (1,655)
202.2093

>  <Item Name> (1,655)
MLR-1023

>  <Catalog Number> (1,655)
S8321

>  <Synonyms> (1,655)
Tolimidone, CP-26154

>  <Target> (1,655)
Others

>  <Form> (1,655)
Free Base

>  <URL> (1,655)
http://www.selleckchem.com/products/mlr-1023.html

>  <CAS Number> (1,655)
41964-07-2

>  <ALogP> (1,655)
1.443

>  <HBA_Count> (1,655)
3

>  <HBD_Count> (1,655)
1

>  <Num_RotatableBonds> (1,655)
2

>  <Name> (1,655)
MLR-1023.cdx

$$$$
LY3023414.cdx
csChFnd80/05221716292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    6.5413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5496    7.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
2600

>  <Formula> (1,656)
C23H26N4O3

>  <MolWeight> (1,656)
406.47754

>  <Item Name> (1,656)
LY3023414

>  <Catalog Number> (1,656)
S8322

>  <Synonyms> (1,656)
GTPL8918

>  <Target> (1,656)
Akt

>  <Form> (1,656)
Free Base

>  <URL> (1,656)
http://www.selleckchem.com/products/ly3023414.html

>  <CAS Number> (1,656)
1386874-06-1

>  <ALogP> (1,656)
1.883

>  <HBA_Count> (1,656)
4

>  <HBD_Count> (1,656)
0

>  <Num_RotatableBonds> (1,656)
5

>  <Name> (1,656)
LY3023414.cdx

$$$$
SR-12813.cdx
csChFnd80/05221716292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    8.3340    4.8497    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340    3.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    3.6373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5465    6.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5465    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    7.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    7.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    6.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
2601

>  <Formula> (1,657)
C24H42O7P2

>  <MolWeight> (1,657)
504.533602

>  <Item Name> (1,657)
SR-12813

>  <Catalog Number> (1,657)
S8302

>  <Synonyms> (1,657)
N/A

>  <Target> (1,657)
HMG-CoA Reductase

>  <Form> (1,657)
Free Base

>  <URL> (1,657)
http://www.selleckchem.com/products/sr-12813.html

>  <CAS Number> (1,657)
126411-39-0

>  <ALogP> (1,657)
4.891

>  <HBA_Count> (1,657)
4

>  <HBD_Count> (1,657)
1

>  <Num_RotatableBonds> (1,657)
13

>  <Name> (1,657)
SR-12813.cdx

$$$$
Fatostatin.cdx
csChFnd80/05221716292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.3069    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,658)
2602

>  <Formula> (1,658)
C18H19BrN2S

>  <MolWeight> (1,658)
375.32586

>  <Item Name> (1,658)
Fatostatin

>  <Catalog Number> (1,658)
S8284

>  <Synonyms> (1,658)
Fatostatin A

>  <Target> (1,658)
Others

>  <Form> (1,658)
hydrobromide

>  <URL> (1,658)
http://www.selleckchem.com/products/fatostatin.html

>  <CAS Number> (1,658)
298197-04-3

>  <ALogP> (1,658)
5.389

>  <HBA_Count> (1,658)
2

>  <HBD_Count> (1,658)
0

>  <Num_RotatableBonds> (1,658)
4

>  <Name> (1,658)
Fatostatin.cdx

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/05221716292D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0995    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    1.5985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7990    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9453    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3147    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0147    3.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0779    4.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    6.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  7  1  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
2603

>  <Formula> (1,659)
C24H24FN7O

>  <MolWeight> (1,659)
445.4920632

>  <Item Name> (1,659)
Selonsertib (GS-4997)

>  <Catalog Number> (1,659)
S8292

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
Caspase

>  <Form> (1,659)
Free Base

>  <URL> (1,659)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

>  <CAS Number> (1,659)
1448428-04-3

>  <ALogP> (1,659)
4.054

>  <HBA_Count> (1,659)
5

>  <HBD_Count> (1,659)
1

>  <Num_RotatableBonds> (1,659)
6

>  <Name> (1,659)
Selonsertib (GS-4997).cdx

$$$$
Rivastigmine.cdx
csChFnd80/05221716292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,660)
2604

>  <Formula> (1,660)
C14H22N2O2

>  <MolWeight> (1,660)
250.33668

>  <Item Name> (1,660)
Rivastigmine

>  <Catalog Number> (1,660)
S4687

>  <Synonyms> (1,660)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (1,660)
AChR

>  <Form> (1,660)
Free Base

>  <URL> (1,660)
http://www.selleckchem.com/products/rivastigmine.html

>  <CAS Number> (1,660)
123441-03-2

>  <ALogP> (1,660)
2.599

>  <HBA_Count> (1,660)
2

>  <HBD_Count> (1,660)
0

>  <Num_RotatableBonds> (1,660)
5

>  <Name> (1,660)
Rivastigmine.cdx

$$$$
Epoxomicin.cdx
csChFnd80/05221716292D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4159    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 13  1  1  0  0  0
  9 13  1  0  0  0  0
 11 19  1  0  0  0  0
  9  2  1  1  0  0  0
 22 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  6  0  0  0
 20 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  6  0  0  0
 28 35  2  0  0  0  0
 21 28  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
2606

>  <Formula> (1,661)
C28H50N4O7

>  <MolWeight> (1,661)
554.7192

>  <Item Name> (1,661)
Epoxomicin (BU-4061T)

>  <Catalog Number> (1,661)
S7038

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
Proteasome

>  <Form> (1,661)
Free Base

>  <URL> (1,661)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

>  <CAS Number> (1,661)
134381-21-8

>  <ALogP> (1,661)
1.793

>  <HBA_Count> (1,661)
6

>  <HBD_Count> (1,661)
4

>  <Num_RotatableBonds> (1,661)
16

>  <Name> (1,661)
Epoxomicin.cdx

$$$$
Tazobactam.cdx
csChFnd80/05221716292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3900    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5443    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7214    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    5.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    5.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  4 11  2  0  0  0  0
  4 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  6  0  0  0
  7 19  2  0  0  0  0
  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,662)
2607

>  <Formula> (1,662)
C10H12N4O5S

>  <MolWeight> (1,662)
300.29108

>  <Item Name> (1,662)
Tazobactam

>  <Catalog Number> (1,662)
S3077

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Antifection

>  <Form> (1,662)
Free Base

>  <URL> (1,662)
http://www.selleckchem.com/products/tazobactam.html

>  <CAS Number> (1,662)
89786-04-9, 89785-84-2 (sodium salt)

>  <ALogP> (1,662)
-1.189

>  <HBA_Count> (1,662)
6

>  <HBD_Count> (1,662)
0

>  <Num_RotatableBonds> (1,662)
3

>  <Name> (1,662)
Tazobactam.cdx

$$$$
ACCURBRON (theophylline).cdx
csChFnd80/05221716292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,663)
2609

>  <Formula> (1,663)
C7H8N4O2

>  <MolWeight> (1,663)
180.16402

>  <Item Name> (1,663)
Theophylline

>  <Catalog Number> (1,663)
S1621

>  <Target> (1,663)
TGF-beta/Smad

>  <Form> (1,663)
Free Base

>  <URL> (1,663)
http://selleckchem.com/products/Theophylline(Theo-Dur).html

>  <CAS Number> (1,663)
58-55-9

>  <ALogP> (1,663)
-0.306

>  <HBA_Count> (1,663)
3

>  <HBD_Count> (1,663)
1

>  <Num_RotatableBonds> (1,663)
0

>  <Name> (1,663)
ACCURBRON (theophylline).cdx

$$$$
WINSTROL (stanozolol).cdx
csChFnd80/05221716292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3668    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7917    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2166    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8229    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
 12 21  1  1  0  0  0
 17 22  1  0  0  0  0
 17 23  1  6  0  0  0
  4 24  1  6  0  0  0
  5 25  1  1  0  0  0
 11 26  1  6  0  0  0
  9 27  1  1  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,664)
2610

>  <Formula> (1,664)
C21H32N2O

>  <MolWeight> (1,664)
328.49158

>  <Item Name> (1,664)
Stanozolol

>  <Catalog Number> (1,664)
S1788

>  <Target> (1,664)
Others

>  <Form> (1,664)
Free Base

>  <URL> (1,664)
http://selleckchem.com/products/Stanozolol(Winstrol).html

>  <CAS Number> (1,664)
10418-03-8

>  <ALogP> (1,664)
3.849

>  <HBA_Count> (1,664)
1

>  <HBD_Count> (1,664)
1

>  <Num_RotatableBonds> (1,664)
0

>  <Name> (1,664)
WINSTROL (stanozolol).cdx

$$$$
S4673 Etonogestrel.cdx
csChFnd80/05221716292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3104    4.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3104    2.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6471    4.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0856    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6098    2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    5.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0529    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5963    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    1.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    3.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    3.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  9 15  3  0  0  0  0
 11 16  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  6  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,665)
2611

>  <Formula> (1,665)
C22H28O2

>  <MolWeight> (1,665)
324.45652

>  <Item Name> (1,665)
Etonogestrel

>  <Catalog Number> (1,665)
S4673

>  <Target> (1,665)
Estrogen/progestogen Receptor

>  <Form> (1,665)
Free Base

>  <URL> (1,665)
http://www.selleckchem.com/products/etonogestrel.html

>  <CAS Number> (1,665)
54048-10-1

>  <ALogP> (1,665)
4.827

>  <HBA_Count> (1,665)
1

>  <HBD_Count> (1,665)
0

>  <Num_RotatableBonds> (1,665)
1

>  <Name> (1,665)
S4673 Etonogestrel.cdx

$$$$
S4676 GLUCONOLACTONE.cdx
csChFnd80/05221716292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,666)
2612

>  <Formula> (1,666)
C6H10O6

>  <MolWeight> (1,666)
178.14

>  <Item Name> (1,666)
Gluconolactone

>  <Catalog Number> (1,666)
S4676

>  <Target> (1,666)
others

>  <Form> (1,666)
Free Base

>  <CAS Number> (1,666)
90-80-2

>  <ALogP> (1,666)
-2.229

>  <HBA_Count> (1,666)
2

>  <HBD_Count> (1,666)
4

>  <Num_RotatableBonds> (1,666)
1

>  <Name> (1,666)
S4676 GLUCONOLACTONE.cdx

$$$$
S4686 Escin.cdx
csChFnd80/05221716292D

 79 86  0  0  0  0  0  0  0  0999 V2000
    3.4078    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4078    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6203    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2576    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2576    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   10.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   10.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    8.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000   12.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000   11.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000   10.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   13.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1073    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1073    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3198    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7446    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7446    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1695    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1695    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9571   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.3819   10.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3819   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1695   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8695   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7446    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0192    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0192   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  8  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 14 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 28 34  1  6  0  0  0
 29 35  1  1  0  0  0
 36 20  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 39  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 47  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 53  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 55 60  1  1  0  0  0
 54 61  1  6  0  0  0
 46 62  1  6  0  0  0
 52 63  1  1  0  0  0
 63 64  1  0  0  0  0
 51 65  1  6  0  0  0
 44 66  1  1  0  0  0
 39 67  1  1  0  0  0
 37 68  1  6  0  0  0
 37 69  1  1  0  0  0
 69 70  1  0  0  0  0
 61 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 60 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 78 79  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,667)
2613

>  <Formula> (1,667)
C55H86O24

>  <MolWeight> (1,667)
1131.25694

>  <Item Name> (1,667)
Escin

>  <Catalog Number> (1,667)
S4690

>  <Target> (1,667)
Immunology & Inflammation related

>  <Form> (1,667)
Free Base

>  <URL> (1,667)
http://www.selleckchem.com/products/escin.html

>  <CAS Number> (1,667)
6805-41-0

>  <ALogP> (1,667)
-0.723

>  <HBA_Count> (1,667)
11

>  <HBD_Count> (1,667)
12

>  <Num_RotatableBonds> (1,667)
16

>  <Name> (1,667)
S4686 Escin.cdx

$$$$
>  <Mol_ID> (1,668)
2614

>  <Item Name> (1,668)
Aprotinin

>  <Catalog Number> (1,668)
S7377

>  <Synonyms> (1,668)
N/A

>  <Target> (1,668)
Serine Protease

>  <Form> (1,668)
#N/A

>  <URL> (1,668)
http://www.selleckchem.com/products/aprotinin.html

>  <CAS Number> (1,668)
9087-70-1

>  <ALogP> (1,668)
0

>  <HBA_Count> (1,668)
0

>  <HBD_Count> (1,668)
0

>  <Num_RotatableBonds> (1,668)
0

$$$$
Acetaminophen.cdx
csChFnd80/05221716292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.5717    0.6497    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.9823    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    2.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.1599    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.6993    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -0.0207    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    2.6771   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241    2.9781   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    0.8730    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.0631    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,669)
2619

>  <Formula> (1,669)
C8H9NO2

>  <MolWeight> (1,669)
151.16256

>  <Item Name> (1,669)
Acetaminophen

>  <Catalog Number> (1,669)
S1634

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
COX

>  <Form> (1,669)
Free Base

>  <URL> (1,669)
http://www.selleck.cn/products/Acetaminophen(Tylenol).html

>  <CAS Number> (1,669)
103-90-2,16958-94-4

>  <ALogP> (1,669)
0.708

>  <HBA_Count> (1,669)
1

>  <HBD_Count> (1,669)
2

>  <Num_RotatableBonds> (1,669)
1

$$$$
Imiquimod.cdx
csChFnd80/05221716292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2119    4.7243   -0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    3.4435    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.6622    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    3.3548   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654    4.7320   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    5.4289   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.7369    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.4037    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    0.6116    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.2006    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    2.9877   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    4.2132   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    5.2182   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    6.8231   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    1.6161   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    1.4843   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    2.0479    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712   -0.0144   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,670)
2626

>  <Formula> (1,670)
C14H16N4

>  <MolWeight> (1,670)
240.30364

>  <Item Name> (1,670)
Imiquimod

>  <Catalog Number> (1,670)
S1211

>  <Synonyms> (1,670)
Aldara

>  <Target> (1,670)
Immunology & Inflammation related

>  <Form> (1,670)
Free Base

>  <URL> (1,670)
http://www.selleckchem.com/products/Imiquimod.html

>  <CAS Number> (1,670)
99011-02-6

>  <ALogP> (1,670)
2.722

>  <Num_RotatableBonds> (1,670)
2

$$$$
Ellagic acid.cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,671)
2627

>  <Formula> (1,671)
C14H6O8

>  <MolWeight> (1,671)
302.19264

>  <Item Name> (1,671)
Ellagic acid

>  <Catalog Number> (1,671)
S1327

>  <Synonyms> (1,671)
N/A

>  <Target> (1,671)
Topoisomerases

>  <Form> (1,671)
Free Base

>  <URL> (1,671)
http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (1,671)
476-66-4

>  <ALogP> (1,671)
1.584

>  <Num_RotatableBonds> (1,671)
0

>  <Name> (1,671)
Ellagic acid.cdx

$$$$
ofloxacin.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,672)
2628

>  <Formula> (1,672)
C18H20FN3O4

>  <MolWeight> (1,672)
361.3675032

>  <Item Name> (1,672)
Ofloxacin (Floxin)

>  <Catalog Number> (1,672)
S1463

>  <Synonyms> (1,672)
DL-8280, HOE-280, Exocin, Flobacin, Floxin, Floxil, Monoflocet

>  <Target> (1,672)
Topoisomerase

>  <Form> (1,672)
Free Base

>  <URL> (1,672)
http://www.selleckchem.com/products/Ofloxacin(Floxin).html

>  <CAS Number> (1,672)
82419-36-1

>  <ALogP> (1,672)
-1.374

>  <Num_RotatableBonds> (1,672)
2

>  <Name> (1,672)
ofloxacin.cdx

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/05221716292D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,673)
2630

>  <Formula> (1,673)
C16H18FN3O3

>  <MolWeight> (1,673)
319.3308232

>  <Item Name> (1,673)
Norfloxacin (Norxacin)

>  <Catalog Number> (1,673)
S1509

>  <Synonyms> (1,673)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin

>  <Target> (1,673)
Others

>  <Form> (1,673)
Free Base

>  <URL> (1,673)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

>  <CAS Number> (1,673)
70458-96-7

>  <ALogP> (1,673)
-1.411

>  <Num_RotatableBonds> (1,673)
3

>  <Name> (1,673)
CHIBROXIN (norfloxacin).cdx

$$$$
Amikacin hydrate.cdx
csChFnd80/05221716292D

 43 43  0  0  0  0  0  0  0  0999 V2000
    3.3446    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3446    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5612    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7779    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5612    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1321    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9945    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4194    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6361    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4194    4.9098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8485    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0609    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0609    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4858    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6982    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9107    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199    9.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8199    8.5382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0366    7.8357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.2532    8.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532    9.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0366   10.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4657   10.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   10.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0366   12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075    7.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4657   12.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.8016    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  6  9  1  1  0  0  0
  2 10  1  1  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  1  0  0  0
  5 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  1  0  0  0
 15 21  1  6  0  0  0
 19 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 35 37  1  1  0  0  0
 31 38  1  1  0  0  0
 36 39  1  6  0  0  0
 32 40  1  6  0  0  0
 37 41  1  0  0  0  0
 20 33  1  0  0  0  0
A   42
R
M  END
>  <Mol_ID> (1,674)
2631

>  <Formula> (1,674)
C22H45N5O14R

>  <MolWeight> (1,674)
603.6178

>  <Item Name> (1,674)
Amikacin hydrate

>  <Catalog Number> (1,674)
S3122

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Antifection

>  <Form> (1,674)
Hydrate

>  <URL> (1,674)
http://www.selleckchem.com/products/amikacin-hydrate.html

>  <CAS Number> (1,674)
1257517-67-1

>  <ALogP> (1,674)
-7.899

>  <Num_RotatableBonds> (1,674)
10

>  <Name> (1,674)
Amikacin hydrate.cdx

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/05221716292D

 18 13  0  0  0  0  0  0  0  0999 V2000
    2.8316    3.0899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8811    2.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    4.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    3.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   26.2775    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   12.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   12.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686   11.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,675)
2632

>  <Formula> (1,675)
C4H19NNaO10P2

>  <MolWeight> (1,675)
326.131652

>  <Item Name> (1,675)
Alendronate sodium trihydrate

>  <Catalog Number> (1,675)
S1624

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
Others

>  <Form> (1,675)
Sodium Salt

>  <URL> (1,675)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (1,675)
121268-17-5

>  <ALogP> (1,675)
-1.825

>  <Num_RotatableBonds> (1,675)
5

>  <Name> (1,675)
ALENDRONATE SODIUM (alendronate sodium).cdx

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/05221716292D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,676)
2633

>  <Formula> (1,676)
C10H13NO4

>  <MolWeight> (1,676)
211.21452

>  <Item Name> (1,676)
Methyldopa (Aldomet)

>  <Catalog Number> (1,676)
S1642

>  <Synonyms> (1,676)
Aldoril

>  <Target> (1,676)
Others

>  <Form> (1,676)
Free Base

>  <URL> (1,676)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

>  <CAS Number> (1,676)
555-30-6

>  <ALogP> (1,676)
-1.778

>  <Num_RotatableBonds> (1,676)
3

>  <Name> (1,676)
ALDOMET (methyldopa).cdx

$$$$
DEMADEX (torsemide).cdx
csChFnd80/05221716292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,677)
2634

>  <Formula> (1,677)
C16H20N4O3S

>  <MolWeight> (1,677)
348.42

>  <Item Name> (1,677)
Torsemide (Demadex)

>  <Catalog Number> (1,677)
S1698

>  <Synonyms> (1,677)
Demadex

>  <Target> (1,677)
Others

>  <Form> (1,677)
Free Base

>  <URL> (1,677)
http://www.selleckchem.com/products/Torsemide(Demadex).html

>  <CAS Number> (1,677)
56211-40-6

>  <ALogP> (1,677)
2.133

>  <Num_RotatableBonds> (1,677)
5

>  <Name> (1,677)
DEMADEX (torsemide).cdx

$$$$
R 788.cdx
csChFnd80/05221716292D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    8.3879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1571    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,678)
2636

>  <Formula> (1,678)
C23H24FN6Na2O9P

>  <MolWeight> (1,678)
624.4231642

>  <Item Name> (1,678)
R935788 (Fostamatinib disodium)

>  <Catalog Number> (1,678)
S2206

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
Syk

>  <Form> (1,678)
Sodium Salt

>  <URL> (1,678)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

>  <CAS Number> (1,678)
1025687-58-4

>  <ALogP> (1,678)
1.281

>  <Num_RotatableBonds> (1,678)
10

>  <Name> (1,678)
R 788.cdx

$$$$
3.cdx
csChFnd80/05221716292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.5495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2277    3.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2474    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,679)
2637

>  <Formula> (1,679)
C26H24F4N6O

>  <MolWeight> (1,679)
512.5019728

>  <Item Name> (1,679)
Taladegib (LY2940680)

>  <Catalog Number> (1,679)
S2157

>  <Synonyms> (1,679)
N/A

>  <Target> (1,679)
Hedgehog, Smoothened

>  <Form> (1,679)
Free Base

>  <URL> (1,679)
http://www.selleckchem.com/products/ly2940680.html

>  <CAS Number> (1,679)
1258861-20-9

>  <ALogP> (1,679)
4.892

>  <Num_RotatableBonds> (1,679)
5

>  <Name> (1,679)
3.cdx

$$$$
Enrofloxacin.cdx
csChFnd80/05221716292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
  8 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,680)
2640

>  <Formula> (1,680)
C19H22FN3O3

>  <MolWeight> (1,680)
359.3946832

>  <Item Name> (1,680)
Enrofloxacin

>  <Catalog Number> (1,680)
S3059

>  <Synonyms> (1,680)
N/A

>  <Target> (1,680)
Antifection

>  <Form> (1,680)
Free Base

>  <URL> (1,680)
http://www.selleckchem.com/products/enrofloxacin.html

>  <CAS Number> (1,680)
93106-60-6

>  <ALogP> (1,680)
-0.715

>  <Num_RotatableBonds> (1,680)
4

>  <Name> (1,680)
Enrofloxacin.cdx

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/05221716292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.9663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,681)
2641

>  <Formula> (1,681)
C20H18ClF2N3O3

>  <MolWeight> (1,681)
421.8250264

>  <Item Name> (1,681)
Sarafloxacin HCl

>  <Catalog Number> (1,681)
S1977

>  <Synonyms> (1,681)
N/A

>  <Target> (1,681)
Antifection

>  <Form> (1,681)
Hydrochloride

>  <URL> (1,681)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

>  <CAS Number> (1,681)
91296-87-6

>  <ALogP> (1,681)
0.422

>  <Num_RotatableBonds> (1,681)
3

>  <Name> (1,681)
Sarafloxacin hydrochloride.cdx

$$$$
Vinpocetine.cdx
csChFnd80/05221716292D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,682)
2642

>  <Formula> (1,682)
C22H26N2O2

>  <MolWeight> (1,682)
350.45404

>  <Item Name> (1,682)
Vinpocetine (Cavinton)

>  <Catalog Number> (1,682)
S2110

>  <Synonyms> (1,682)
N/A

>  <Target> (1,682)
Sodium Channel

>  <Form> (1,682)
Free Base

>  <URL> (1,682)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (1,682)
42971-09-5

>  <ALogP> (1,682)
4.294

>  <Num_RotatableBonds> (1,682)
4

>  <Name> (1,682)
Vinpocetine.cdx

$$$$
Chlortetracycline HCl.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    7.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.8848    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8709    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    6.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.5653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6558    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    7.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    2.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    7.9653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    7.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 21 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,683)
2644

>  <Formula> (1,683)
C22H24Cl2N2O8

>  <MolWeight> (1,683)
515.34056

>  <Item Name> (1,683)
Chlortetracycline HCl

>  <Catalog Number> (1,683)
S4156

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
Antifection

>  <Form> (1,683)
Hydrochloride

>  <URL> (1,683)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (1,683)
64-72-2

>  <ALogP> (1,683)
0.152

>  <Num_RotatableBonds> (1,683)
2

>  <Name> (1,683)
Chlortetracycline HCl.cdx

$$$$
Colistin sulfate.cdx
csChFnd80/05221716292D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   27.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   28.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   30.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4661   28.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   30.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   30.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   31.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   32.5705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   34.9953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   36.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   37.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   38.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   27.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   26.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   35.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065   35.7166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8312   35.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   37.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5922   37.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   37.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   35.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   35.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   34.9706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6010   37.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   33.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   35.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   37.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   37.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   32.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   33.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   31.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   30.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   29.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   28.6250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   29.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   27.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   26.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8661   36.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   31.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   31.4005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   30.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   32.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2905   31.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0905   31.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   26.7176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   25.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   28.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5100   26.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3100   26.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   23.1322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   21.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   24.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5832   23.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3832   23.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   20.0590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   18.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   21.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6564   20.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4564   20.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   16.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   15.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   18.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6564   16.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4564   16.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6320    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3320    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7320    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4320    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4320    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3320    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7320    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4320    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5271    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5271    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1271    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4271    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4271    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0271    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7320    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8320    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5320    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9320    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4320    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7320    8.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8320    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4320    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3320    8.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8320    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5320    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5320   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6320    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2320    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3320   10.9119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6320   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7320   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4320   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7320   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8320   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2320   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5320   10.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5320   13.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1320   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2320   14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5320   15.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2320   16.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4320   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1320   10.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0320   12.1244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3320   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0320    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3320   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1271    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0271    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1271    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9936   13.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   14.0581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1970   14.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   15.4580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9581   16.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334   16.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689   13.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   14.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   13.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9669   15.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   11.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   13.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   15.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   16.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   11.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   11.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    9.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    9.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    6.9664    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3659    7.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320   12.1244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2320   14.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8320    9.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8320   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  1  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 17  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 23  1  1  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 40  1  1  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  6  0  0  0
 13 49  2  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  6  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 60 62  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 60 63  1  1  0  0  0
 62 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 47 50  1  0  0  0  0
 48 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  2  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 76 81  1  6  0  0  0
 81 52  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  2  0  0  0  0
 82 85  1  0  0  0  0
 82 86  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  2  0  0  0  0
 87 90  1  0  0  0  0
 87 91  1  0  0  0  0
 92 93  2  0  0  0  0
 92 94  2  0  0  0  0
 92 95  1  0  0  0  0
 92 96  1  0  0  0  0
 97 98  2  0  0  0  0
 97 99  2  0  0  0  0
 97100  1  0  0  0  0
 97101  1  0  0  0  0
102103  2  0  0  0  0
102104  2  0  0  0  0
102105  1  0  0  0  0
102106  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
110112  2  0  0  0  0
108113  1  1  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
107116  2  0  0  0  0
107117  1  0  0  0  0
118119  1  0  0  0  0
118120  1  0  0  0  0
120121  1  0  0  0  0
118117  1  1  0  0  0
111122  1  0  0  0  0
123124  1  0  0  0  0
124125  1  0  0  0  0
111123  1  1  0  0  0
122126  1  0  0  0  0
126127  1  0  0  0  0
126128  2  0  0  0  0
127130  1  0  0  0  0
129131  1  0  0  0  0
131132  1  0  0  0  0
131133  1  0  0  0  0
127129  1  1  0  0  0
130134  1  0  0  0  0
134135  2  0  0  0  0
134136  1  0  0  0  0
136137  1  0  0  0  0
136138  1  6  0  0  0
138139  1  0  0  0  0
139140  1  0  0  0  0
139141  1  0  0  0  0
137142  1  0  0  0  0
142143  2  0  0  0  0
142144  1  0  0  0  0
144145  1  0  0  0  0
146147  1  0  0  0  0
147148  1  0  0  0  0
144146  1  1  0  0  0
145149  1  0  0  0  0
149150  2  0  0  0  0
149151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
151154  1  6  0  0  0
119155  2  0  0  0  0
119156  1  0  0  0  0
120157  1  6  0  0  0
158159  1  0  0  0  0
158160  2  0  0  0  0
159161  1  0  0  0  0
161162  1  0  0  0  0
161163  1  6  0  0  0
159164  1  1  0  0  0
164165  1  0  0  0  0
165166  1  0  0  0  0
165167  2  0  0  0  0
166168  1  0  0  0  0
169170  1  0  0  0  0
170171  1  0  0  0  0
166169  1  1  0  0  0
168172  1  0  0  0  0
172173  2  0  0  0  0
172174  1  0  0  0  0
174175  1  0  0  0  0
175176  1  0  0  0  0
176177  1  0  0  0  0
177178  1  0  0  0  0
177179  1  0  0  0  0
179180  1  0  0  0  0
153156  1  0  0  0  0
154181  1  0  0  0  0
181182  1  0  0  0  0
181183  2  0  0  0  0
182184  1  0  0  0  0
184185  1  0  0  0  0
185186  1  0  0  0  0
182187  1  6  0  0  0
187158  1  0  0  0  0
M  END
>  <Mol_ID> (1,684)
2645

>  <Formula> (1,684)
C104H206N32O46S5

>  <MolWeight> (1,684)
2801.26024

>  <Item Name> (1,684)
Colistin Sulfate

>  <Catalog Number> (1,684)
S4029

>  <Synonyms> (1,684)
N/A

>  <Target> (1,684)
Antifection

>  <Form> (1,684)
Sulfate

>  <URL> (1,684)
http://www.selleckchem.com/products/colistin-sulfate.html

>  <CAS Number> (1,684)
1264-72-8

>  <ALogP> (1,684)
-17.127

>  <Num_RotatableBonds> (1,684)
56

>  <Name> (1,684)
Colistin sulfate.cdx

$$$$
14028-44-5.cdx
csChFnd80/05221716292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    3.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995    2.1593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    7.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
2646

>  <Formula> (1,685)
C17H16ClN3O

>  <MolWeight> (1,685)
313.78144

>  <Item Name> (1,685)
Amoxapine

>  <Catalog Number> (1,685)
S4218

>  <Synonyms> (1,685)
N/A

>  <Target> (1,685)
GlyT

>  <Form> (1,685)
Free Base

>  <URL> (1,685)
http://www.selleckchem.com/products/amoxapine.html

>  <CAS Number> (1,685)
14028-44-5

>  <ALogP> (1,685)
2.897

>  <Num_RotatableBonds> (1,685)
1

>  <Name> (1,685)
14028-44-5.cdx

$$$$
Minocycline hydrochloride.cdx
csChFnd80/05221716292D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788    2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    5.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    4.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    4.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    8.9283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  6  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,686)
2647

>  <Formula> (1,686)
C23H28ClN3O7

>  <MolWeight> (1,686)
493.93732

>  <Item Name> (1,686)
Minocycline HCl

>  <Catalog Number> (1,686)
S4226

>  <Synonyms> (1,686)
N/A

>  <Target> (1,686)
Antifectio

>  <Form> (1,686)
Hydrochloride

>  <URL> (1,686)
http://www.selleckchem.com/products/minocycline-hcl.html

>  <CAS Number> (1,686)
13614-98-7

>  <ALogP> (1,686)
0.479

>  <Num_RotatableBonds> (1,686)
3

>  <Name> (1,686)
Minocycline hydrochloride.cdx

$$$$
s4030.cdx
csChFnd80/05221716292D

 50 45  0  0  0  0  0  0  0  0999 V2000
    1.0873    4.4430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0881    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    3.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7910    4.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    8.4801    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2817    7.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3697    6.8404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0727    6.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2043    7.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0727    8.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556    4.0584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9675    3.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0556    2.4187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7585    2.4187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8902    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7585    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    2.2746    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    9.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2043    9.0559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    8.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727    5.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675    4.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556    1.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7585    1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108    2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    6.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847    8.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847    6.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847    9.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7896    8.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5799    8.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    6.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848    4.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5502    6.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5502    4.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3420    4.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7584    4.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8811    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8811    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6728    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4646    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472    4.9814    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   16.1952    5.6377    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156    1.2627    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7 21  1  0  0  0  0
 11 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 30  1  1  0  0  0  0
 30  8  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,687)
2649

>  <Formula> (1,687)
C27H64N7O11R4S

>  <MolWeight> (1,687)
694.90236

>  <Item Name> (1,687)
Gentamicin Sulfate

>  <Catalog Number> (1,687)
S4030

>  <Synonyms> (1,687)
NSC-82261, SCH9724

>  <Target> (1,687)
Antifection

>  <Form> (1,687)
Sulfate

>  <URL> (1,687)
http://www.selleckchem.com/products/gentamicin-sulfate.html

>  <CAS Number> (1,687)
1405-41-0

>  <ALogP> (1,687)
-1.703

>  <Num_RotatableBonds> (1,687)
6

>  <Name> (1,687)
s4030.cdx

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/05221716292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.8918    2.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    4.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    1.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    3.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    3.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    5.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    7.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    7.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,688)
2650

>  <Formula> (1,688)
C13H14N8O2

>  <MolWeight> (1,688)
314.30266

>  <Item Name> (1,688)
Molidustat(BAY 85-3934)

>  <Catalog Number> (1,688)
S8138

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
HIF

>  <Form> (1,688)
Free Base

>  <URL> (1,688)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

>  <CAS Number> (1,688)
1154028-82-6

>  <ALogP> (1,688)
-0.889

>  <Num_RotatableBonds> (1,688)
3

>  <Name> (1,688)
Molidustat(BAY 85-3934).cdx

$$$$
SCR7.cdx
csChFnd80/05221716292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,689)
2653

>  <Formula> (1,689)
C18H12N4OS

>  <MolWeight> (1,689)
332.37908

>  <Item Name> (1,689)
SCR7

>  <Catalog Number> (1,689)
S7742

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
DNA/RNA Synthesis

>  <Form> (1,689)
Free Base

>  <URL> (1,689)
http://www.selleckchem.com/products/scr7.html

>  <CAS Number> (1,689)
1533426-72-0

>  <ALogP> (1,689)
4.496

>  <HBA_Count> (1,689)
3

>  <HBD_Count> (1,689)
2

>  <Num_RotatableBonds> (1,689)
2

>  <Name> (1,689)
SCR7.cdx

$$$$
Imidapril hydrochloride.cdx
csChFnd80/05221716292D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,690)
3200

>  <Formula> (1,690)
C20H28ClN3O6

>  <MolWeight> (1,690)
441.90582

>  <Item Name> (1,690)
Imidapril HCl

>  <Catalog Number> (1,690)
S2109

>  <Target> (1,690)
RAAS

>  <Form> (1,690)
Hydrochloride

>  <URL> (1,690)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (1,690)
89371-37-9

>  <ALogP> (1,690)
-1.197

>  <HBA_Count> (1,690)
5

>  <HBD_Count> (1,690)
1

>  <Num_RotatableBonds> (1,690)
10

>  <Name> (1,690)
Imidapril HCl

$$$$
PFI-2.cdx
csChFnd80/05221716292D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    8.2280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,691)
3201

>  <Formula> (1,691)
C23H26ClF4N3O3S

>  <MolWeight> (1,691)
535.9824528

>  <Item Name> (1,691)
PFI-2 HCl

>  <Catalog Number> (1,691)
S7294

>  <Target> (1,691)
Histone Methyltransferase

>  <Form> (1,691)
Hydrochloride

>  <URL> (1,691)
http://www.selleckchem.com/products/pfi-2.html

>  <CAS Number> (1,691)
1627676-59-8

>  <ALogP> (1,691)
3.268

>  <HBA_Count> (1,691)
3

>  <HBD_Count> (1,691)
2

>  <Num_RotatableBonds> (1,691)
7

$$$$
S4678 Povidone iodine.cdx
csChFnd80/05221716292D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.4063    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,692)
3202

>  <Formula> (1,692)
C8H15NOR2

>  <MolWeight> (1,692)
141.2108

>  <Item Name> (1,692)
Povidone iodine

>  <Catalog Number> (1,692)
S4678

>  <Synonyms> (1,692)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,692)
Antifection

>  <Form> (1,692)
Free Base

>  <URL> (1,692)
http://www.selleckchem.com/products/povidone-iodine.html

>  <CAS Number> (1,692)
25655-41-8

>  <ALogP> (1,692)
0

>  <HBA_Count> (1,692)
0

>  <HBD_Count> (1,692)
0

>  <Num_RotatableBonds> (1,692)
0

$$$$
Tenovin-6.cdx
csChFnd80/05221716292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,693)
3203

>  <Formula> (1,693)
C25H34N4O2S

>  <MolWeight> (1,693)
454.62806

>  <Item Name> (1,693)
Tenovin-6

>  <Catalog Number> (1,693)
S4900

>  <Synonyms> (1,693)
N/A

>  <Target> (1,693)
p53,Sirtuin

>  <Form> (1,693)
Free Base

>  <URL> (1,693)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (1,693)
1011557-82-6

>  <ALogP> (1,693)
5.7

>  <HBA_Count> (1,693)
2

>  <HBD_Count> (1,693)
3

>  <Num_RotatableBonds> (1,693)
11

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/05221716292D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666    0.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,694)
3204

>  <Formula> (1,694)
C21H28ClNO3

>  <MolWeight> (1,694)
377.90492

>  <Item Name> (1,694)
Propafenone HCl

>  <Catalog Number> (1,694)
S2500

>  <Synonyms> (1,694)
Rythmol SR, Rytmonorm

>  <Target> (1,694)
Sodium Channel

>  <Form> (1,694)
Hydrochloride

>  <URL> (1,694)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (1,694)
34183-22-7

>  <ALogP> (1,694)
3.673

>  <HBA_Count> (1,694)
2

>  <HBD_Count> (1,694)
2

>  <Num_RotatableBonds> (1,694)
11

$$$$
